Compound detail

SMILES: O=C(N/N=C/c1ccc(O)cc1)c1cccc(N/N=C/c2ccc(O)cc2)c1

Formula: C21H18N4O3 | MW: 374.4000000000001

LogP: 3.3077000000000014 | TPSA: 106.31

HBA/HBD: 6/4 | RotB: 6

InChIKey: RCOAEHIFUXAUKG-MSKUYSOUSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×3 Ionizable base Metal chelator

Functional group

Carbonyl Amide Phenol ×2 Imine ×2

Ring system

Benzene ×3

3D loads on demand to keep the page fast.

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.905724	-
DOCK_BASE_INTER_RANK	-0.843928	-
DOCK_BASE_INTER_RANK	-0.957481	-
DOCK_BASE_INTER_RANK	-0.945402	-
DOCK_BASE_INTER_RANK	-0.823071	-
DOCK_BASE_INTER_RANK	-0.922627	-
DOCK_BASE_INTER_RANK	-0.720019	-
DOCK_BASE_INTER_RANK	-0.729751	-
DOCK_BASE_INTER_RANK	-0.570948	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	4.093339	-
DOCK_FINAL_RANK	4.276713	-
DOCK_FINAL_RANK	6.444054	-
DOCK_FINAL_RANK	4.230468	-
DOCK_FINAL_RANK	3.869269	-
DOCK_FINAL_RANK	5.927916	-
DOCK_FINAL_RANK	5.006765	-
DOCK_FINAL_RANK	5.068732	-
DOCK_FINAL_RANK	4.855173	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG22	1	-
DOCK_IFP::A:ARG342	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASP116	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP232	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:GLN220	1	-
DOCK_IFP::A:GLN341	1	-
DOCK_IFP::A:GLN56	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:GLU343	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY112	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY161	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY50	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:HIS461	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU25	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU350	1	-
DOCK_IFP::A:LEU372	1	-
DOCK_IFP::A:LEU382	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS220	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE233	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE55	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO340	1	-
DOCK_IFP::A:PRO344	1	-
DOCK_IFP::A:PRO373	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO88	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER89	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR180	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR21	1	-
DOCK_IFP::A:THR285	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR370	1	-
DOCK_IFP::A:TYR371	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::B:ARG116	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLU115	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:GLY77	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:PRO18	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::D:ARG287	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.627383	-
DOCK_MAX_CLASH_OVERLAP	0.627397	-
DOCK_MAX_CLASH_OVERLAP	0.617294	-
DOCK_MAX_CLASH_OVERLAP	0.617414	-
DOCK_MAX_CLASH_OVERLAP	0.647428	-
DOCK_MAX_CLASH_OVERLAP	0.617479	-
DOCK_MAX_CLASH_OVERLAP	0.627404	-
DOCK_MAX_CLASH_OVERLAP	0.617530	-
DOCK_MAX_CLASH_OVERLAP	0.635337	-
DOCK_POSE_COUNT	16	-
DOCK_POSE_COUNT	20	-
DOCK_POSE_COUNT	20	-
DOCK_POSE_COUNT	20	-
DOCK_POSE_COUNT	20	-
DOCK_POSE_COUNT	20	-
DOCK_POSE_COUNT	20	-
DOCK_POSE_COUNT	20	-
DOCK_POSE_COUNT	20	-
DOCK_PRE_RANK	4.093339	-
DOCK_PRE_RANK	3.117998	-
DOCK_PRE_RANK	5.458758	-
DOCK_PRE_RANK	3.659645	-
DOCK_PRE_RANK	2.850583	-
DOCK_PRE_RANK	4.813085	-
DOCK_PRE_RANK	4.621211	-
DOCK_PRE_RANK	4.799462	-
DOCK_PRE_RANK	4.218009	-
DOCK_PRIMARY_POSE_ID	6265	-
DOCK_PRIMARY_POSE_ID	8242	-
DOCK_PRIMARY_POSE_ID	10122	-
DOCK_PRIMARY_POSE_ID	12331	-
DOCK_PRIMARY_POSE_ID	22552	-
DOCK_PRIMARY_POSE_ID	25028	-
DOCK_PRIMARY_POSE_ID	30411	-
DOCK_PRIMARY_POSE_ID	44426	-
DOCK_PRIMARY_POSE_ID	49439	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T03	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T04	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T06	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T11	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T12	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T14	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T18	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:PHE91;A:PRO88;A:THR180;A:VAL30;A:VAL31;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG59;A:ASP54;A:GLN56;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR184;A:THR86;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLU115;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:PRO18;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ARG22;A:ARG342;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU350;A:LEU372;A:LEU382;A:PRO340;A:PRO344;A:PRO373;A:THR21;A:THR285;A:TYR370;A:TYR371	-
DOCK_RESIDUE_CONTACTS	A:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53	-
DOCK_RESIDUE_CONTACTS	A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:SER470;A:THR463	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1	-
DOCK_SCORE	-23.241000	-
DOCK_SCORE	-16.071800	-
DOCK_SCORE	-16.348700	-
DOCK_SCORE	-19.218500	-
DOCK_SCORE	-11.631600	-
DOCK_SCORE	-14.498900	-
DOCK_SCORE	-15.694200	-
DOCK_SCORE	-16.943000	-
DOCK_SCORE	-10.039600	-
DOCK_SCORE_INTER	-25.360300	-
DOCK_SCORE_INTER	-23.630000	-
DOCK_SCORE_INTER	-26.809500	-
DOCK_SCORE_INTER	-26.471300	-
DOCK_SCORE_INTER	-23.046000	-
DOCK_SCORE_INTER	-25.833600	-
DOCK_SCORE_INTER	-20.160500	-
DOCK_SCORE_INTER	-20.433000	-
DOCK_SCORE_INTER	-15.986500	-
DOCK_SCORE_INTER_KCAL	-6.057206	-
DOCK_SCORE_INTER_KCAL	-5.643931	-
DOCK_SCORE_INTER_KCAL	-6.403342	-
DOCK_SCORE_INTER_KCAL	-6.322564	-
DOCK_SCORE_INTER_KCAL	-5.504445	-
DOCK_SCORE_INTER_KCAL	-6.170252	-
DOCK_SCORE_INTER_KCAL	-4.815255	-
DOCK_SCORE_INTER_KCAL	-4.880340	-
DOCK_SCORE_INTER_KCAL	-3.818312	-
DOCK_SCORE_INTER_NORM	-0.905724	-
DOCK_SCORE_INTER_NORM	-0.843928	-
DOCK_SCORE_INTER_NORM	-0.957481	-
DOCK_SCORE_INTER_NORM	-0.945402	-
DOCK_SCORE_INTER_NORM	-0.823071	-
DOCK_SCORE_INTER_NORM	-0.922627	-
DOCK_SCORE_INTER_NORM	-0.720019	-
DOCK_SCORE_INTER_NORM	-0.729751	-
DOCK_SCORE_INTER_NORM	-0.570948	-
DOCK_SCORE_INTRA	2.119280	-
DOCK_SCORE_INTRA	7.558190	-
DOCK_SCORE_INTRA	9.618980	-
DOCK_SCORE_INTRA	7.252800	-
DOCK_SCORE_INTRA	11.414400	-
DOCK_SCORE_INTRA	10.962600	-
DOCK_SCORE_INTRA	4.466340	-
DOCK_SCORE_INTRA	3.490000	-
DOCK_SCORE_INTRA	5.946960	-
DOCK_SCORE_INTRA_KCAL	0.506182	-
DOCK_SCORE_INTRA_KCAL	1.805243	-
DOCK_SCORE_INTRA_KCAL	2.297455	-
DOCK_SCORE_INTRA_KCAL	1.732302	-
DOCK_SCORE_INTRA_KCAL	2.726284	-
DOCK_SCORE_INTRA_KCAL	2.618373	-
DOCK_SCORE_INTRA_KCAL	1.066767	-
DOCK_SCORE_INTRA_KCAL	0.833573	-
DOCK_SCORE_INTRA_KCAL	1.420408	-
DOCK_SCORE_INTRA_NORM	0.075689	-
DOCK_SCORE_INTRA_NORM	0.269935	-
DOCK_SCORE_INTRA_NORM	0.343535	-
DOCK_SCORE_INTRA_NORM	0.259029	-
DOCK_SCORE_INTRA_NORM	0.407655	-
DOCK_SCORE_INTRA_NORM	0.391521	-
DOCK_SCORE_INTRA_NORM	0.159512	-
DOCK_SCORE_INTRA_NORM	0.124643	-
DOCK_SCORE_INTRA_NORM	0.212391	-
DOCK_SCORE_KCAL	-5.551020	-
DOCK_SCORE_KCAL	-3.838685	-
DOCK_SCORE_KCAL	-3.904822	-
DOCK_SCORE_KCAL	-4.590262	-
DOCK_SCORE_KCAL	-2.778161	-
DOCK_SCORE_KCAL	-3.463004	-
DOCK_SCORE_KCAL	-3.748497	-
DOCK_SCORE_KCAL	-4.046768	-
DOCK_SCORE_KCAL	-2.397918	-
DOCK_SCORE_NORM	-0.830035	-
DOCK_SCORE_NORM	-0.573992	-
DOCK_SCORE_NORM	-0.583882	-
DOCK_SCORE_NORM	-0.686373	-
DOCK_SCORE_NORM	-0.415416	-
DOCK_SCORE_NORM	-0.517817	-
DOCK_SCORE_NORM	-0.560507	-
DOCK_SCORE_NORM	-0.605108	-
DOCK_SCORE_NORM	-0.358557	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.841794	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.372107	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.030064	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.013289	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T03_top1000.sdf	-
DOCK_SOURCE_FILE	results_T04_top1000.sdf	-
DOCK_SOURCE_FILE	results_T06_top1000.sdf	-
DOCK_SOURCE_FILE	results_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T11_top1000.sdf	-
DOCK_SOURCE_FILE	results_T12_top1000.sdf	-
DOCK_SOURCE_FILE	results_T14_top1000.sdf	-
DOCK_SOURCE_FILE	results_T18_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FORMULA	C21H18N4O3	-
DOCK_SOURCE_FORMULA	C21H18N4O3	-
DOCK_SOURCE_FORMULA	C21H18N4O3	-
DOCK_SOURCE_FORMULA	C21H18N4O3	-
DOCK_SOURCE_FORMULA	C21H18N4O3	-
DOCK_SOURCE_FORMULA	C21H18N4O3	-
DOCK_SOURCE_FORMULA	C21H18N4O3	-
DOCK_SOURCE_FORMULA	C21H18N4O3	-
DOCK_SOURCE_FORMULA	C21H18N4O3	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_LOGP	3.307700	-
DOCK_SOURCE_LOGP	3.307700	-
DOCK_SOURCE_LOGP	3.307700	-
DOCK_SOURCE_LOGP	3.307700	-
DOCK_SOURCE_LOGP	3.307700	-
DOCK_SOURCE_LOGP	3.307700	-
DOCK_SOURCE_LOGP	3.307700	-
DOCK_SOURCE_LOGP	3.307700	-
DOCK_SOURCE_LOGP	3.307700	-
DOCK_SOURCE_MW	374.400000	-
DOCK_SOURCE_MW	374.400000	-
DOCK_SOURCE_MW	374.400000	-
DOCK_SOURCE_MW	374.400000	-
DOCK_SOURCE_MW	374.400000	-
DOCK_SOURCE_MW	374.400000	-
DOCK_SOURCE_MW	374.400000	-
DOCK_SOURCE_MW	374.400000	-
DOCK_SOURCE_MW	374.400000	-
DOCK_SOURCE_NAME	Z44831334	-
DOCK_SOURCE_NAME	Z44831334	-
DOCK_SOURCE_NAME	Z44831334	-
DOCK_SOURCE_NAME	Z44831334	-
DOCK_SOURCE_NAME	Z44831334	-
DOCK_SOURCE_NAME	Z44831334	-
DOCK_SOURCE_NAME	Z44831334	-
DOCK_SOURCE_NAME	Z44831334	-
DOCK_SOURCE_NAME	Z44831334	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	106.310000	-
DOCK_SOURCE_TPSA	106.310000	-
DOCK_SOURCE_TPSA	106.310000	-
DOCK_SOURCE_TPSA	106.310000	-
DOCK_SOURCE_TPSA	106.310000	-
DOCK_SOURCE_TPSA	106.310000	-
DOCK_SOURCE_TPSA	106.310000	-
DOCK_SOURCE_TPSA	106.310000	-
DOCK_SOURCE_TPSA	106.310000	-
DOCK_STRAIN_DELTA	11.355661	-
DOCK_STRAIN_DELTA	31.311922	-
DOCK_STRAIN_DELTA	28.421601	-
DOCK_STRAIN_DELTA	21.513712	-
DOCK_STRAIN_DELTA	28.978102	-
DOCK_STRAIN_DELTA	30.580511	-
DOCK_STRAIN_DELTA	18.425900	-
DOCK_STRAIN_DELTA	16.487831	-
DOCK_STRAIN_DELTA	22.619398	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T03	-
DOCK_TARGET	T04	-
DOCK_TARGET	T06	-
DOCK_TARGET	T07	-
DOCK_TARGET	T11	-
DOCK_TARGET	T12	-
DOCK_TARGET	T14	-
DOCK_TARGET	T18	-
DOCK_TARGET	T20	-
EXACT_MASS	374.13789043599996	Da
FORMULA	C21H18N4O3	-
HBA	6	-
HBD	4	-
LOGP	3.3077000000000014	-
MOL_WEIGHT	374.4000000000001	g/mol
QED_SCORE	0.39221403434348134	-
ROTATABLE_BONDS	6	-
TPSA	106.31	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T11	T11	dockmulti_91311c650f2e_T11	20 native pose available	3.8692691142284943	-11.6316	12	0.67	-	Best pose
T03	T03	dockmulti_91311c650f2e_T03	16 native pose available	4.093339395194455	-23.241	15	0.75	-	Best pose
T07	T07	dockmulti_91311c650f2e_T07	20 native pose available	4.23046768750275	-19.2185	12	0.63	-	Best pose
T04	T04	dockmulti_91311c650f2e_T04	20 native pose available	4.276712845987804	-16.0718	13	0.68	-	Best pose
T20	T20	dockmulti_91311c650f2e_T20	20 native pose available	4.8551727760045935	-10.0396	6	0.75	-	Best pose
T14	T14	dockmulti_91311c650f2e_T14	20 native pose available	5.006764732076381	-15.6942	9	0.60	-	Best pose
T18	T18	dockmulti_91311c650f2e_T18	20 native pose available	5.068732209739351	-16.943	10	0.77	-	Best pose
T12	T12	dockmulti_91311c650f2e_T12	20 native pose available	5.9279158345073695	-14.4989	13	0.81	-	Best pose
T06	T06	dockmulti_91311c650f2e_T06	20 native pose available	6.4440541477279085	-16.3487	18	0.86	-	Best pose

T11 — T11 20 poses · report dockmulti_91311c650f2e_T11

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
2036	3.8692691142284943	-0.823071	-11.6316	6	12	12	0.67	0.60	0.60	0.50	-	no	geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 29.0	Open pose
2034	7.077491575951277	-0.797468	-25.6212	6	17	11	0.61	0.20	0.20	0.25	-	no	geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 34.7	Open pose
2040	5.872895953722337	-0.796943	-14.1071	6	13	11	0.61	0.60	0.60	0.75	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 25.5	Open pose
2043	6.649532798011135	-0.882774	-23.0621	6	14	14	0.78	0.60	0.60	0.75	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 22.1	Open pose
2045	6.6583782262775575	-0.961752	-23.9018	7	16	15	0.83	0.60	0.60	0.75	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 18.0	Open pose
2041	6.8273490992740795	-0.97353	-21.5176	5	16	13	0.72	0.60	0.60	0.75	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 31.3	Open pose
2046	7.014264715078811	-0.718368	-15.4832	7	14	11	0.61	0.60	0.60	0.75	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 21.8	Open pose
2028	7.127863769903232	-0.806932	-20.2779	7	15	11	0.61	0.60	0.60	0.75	-	yes	excluded; geometry warning; 10 clashes; 3 protein clashes	Open pose
2038	7.269407508543413	-0.79035	-19.8	6	17	11	0.61	0.20	0.20	0.25	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 26.3	Open pose
2035	7.313559939926313	-0.763025	-24.8593	5	20	13	0.72	0.40	0.40	0.50	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 33.8	Open pose
2029	7.557768508153929	-1.0118	-24.9403	5	16	14	0.78	0.60	0.60	0.75	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 25.2	Open pose
2031	7.680391071055717	-0.875517	-24.4916	3	16	12	0.67	0.20	0.20	0.25	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 20.6	Open pose
2047	7.8260906059250495	-0.944663	-20.1411	6	15	14	0.78	0.60	0.60	0.75	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 30.8	Open pose
2039	8.033626995587824	-0.9035	-23.4918	6	16	14	0.78	0.60	0.60	0.75	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 28.0	Open pose
2033	8.18586633598892	-0.958744	-27.3183	5	20	13	0.72	0.40	0.40	0.50	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 37.2	Open pose
2032	57.29853998139417	-0.729658	-21.9179	2	16	13	0.72	0.40	0.40	0.50	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes	Open pose
2037	57.84362197947805	-0.880816	-20.9478	5	14	13	0.72	0.60	0.60	0.75	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes	Open pose
2044	59.19624709862783	-0.832617	-18.1991	9	14	10	0.56	0.40	0.40	0.50	-	yes	excluded; geometry warning; 12 clashes; 4 protein clashes	Open pose
2030	59.95572188551775	-0.838836	-19.0826	4	17	12	0.67	0.20	0.20	0.25	-	yes	excluded; geometry warning; 10 clashes; 4 protein clashes	Open pose
2042	60.67279269316435	-0.747376	-14.9701	7	14	12	0.67	0.60	0.60	0.75	-	yes	excluded; geometry warning; 12 clashes; 4 protein clashes	Open pose

T03 — T03 16 poses · report dockmulti_91311c650f2e_T03

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
2947	4.093339395194455	-0.905724	-23.241	6	17	15	0.75	0.43	0.40	0.40	-	no	geometry warning; 12 clashes; 8 protein contact clashes	Open pose
2935	5.604233169594168	-0.811465	-14.9283	6	19	18	0.90	0.43	0.40	0.40	-	no	geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 29.1	Open pose
2938	5.9541395335046765	-0.847495	-18.0016	5	14	12	0.60	0.43	0.40	0.40	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 19.1	Open pose
2941	7.233270354631881	-0.904873	-23.8921	3	14	11	0.55	0.43	0.40	0.40	-	yes	excluded; geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 16.8	Open pose
2946	7.726572917148909	-0.980875	-25.1318	7	12	9	0.45	0.43	0.40	0.40	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 20.7	Open pose
2943	7.79452202197797	-0.756923	-15.8039	6	20	19	0.95	0.43	0.40	0.40	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 27.9	Open pose
2950	7.899810237917876	-0.999421	-20.4213	6	13	9	0.45	0.29	0.20	0.20	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 26.9	Open pose
2939	7.925552289031179	-0.84361	-18.3409	4	16	12	0.60	0.43	0.40	0.40	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 18.5	Open pose
2949	8.001881059609513	-0.894664	-23.1936	4	13	10	0.50	0.14	0.20	0.20	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 20.0	Open pose
2942	8.440865121563984	-0.896234	-20.5029	7	14	8	0.40	0.29	0.20	0.20	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 16.6	Open pose
2936	8.900687861376861	-1.03708	-24.6273	8	13	10	0.50	0.29	0.20	0.20	-	yes	excluded; geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 17.8	Open pose
2945	9.035255182461086	-0.855865	-20.2334	4	15	11	0.55	0.14	0.20	0.20	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 30.9	Open pose
2948	58.03551686044381	-0.912845	-17.2622	4	17	15	0.75	0.29	0.20	0.20	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes	Open pose
2940	58.40155946045435	-0.842602	-20.3239	7	13	10	0.50	0.29	0.20	0.20	-	yes	excluded; geometry warning; 11 clashes; 3 protein clashes	Open pose
2944	59.26234052476221	-0.95333	-21.3313	7	12	9	0.45	0.29	0.20	0.20	-	yes	excluded; geometry warning; 13 clashes; 3 protein clashes	Open pose
2937	59.27642857179751	-0.787707	-19.4123	5	14	11	0.55	0.14	0.20	0.20	-	yes	excluded; geometry warning; 13 clashes; 3 protein clashes	Open pose

T07 — T07 20 poses · report dockmulti_91311c650f2e_T07

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1893	4.23046768750275	-0.945402	-19.2185	6	15	12	0.63	0.50	0.40	0.40	-	no	geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 21.5	Open pose
1908	4.232400852877754	-1.06455	-23.0324	7	14	10	0.53	0.50	0.40	0.40	-	no	geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 30.5	Open pose
1910	5.202930037459667	-1.02179	-25.7878	7	17	15	0.79	0.50	0.80	0.80	-	no	geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 22.1	Open pose
1896	5.219259759421158	-1.08814	-27.8209	6	17	14	0.74	0.50	0.80	0.80	-	no	geometry warning; 13 clashes; 10 protein contact clashes; moderate strain Δ 19.5	Open pose
1901	5.657046821595721	-1.08227	-22.6606	6	14	12	0.63	0.50	0.40	0.40	-	no	geometry warning; 11 clashes; 11 protein contact clashes; high strain Δ 30.1	Open pose
1906	7.306753829926894	-1.07201	-28.7743	6	16	14	0.74	0.50	0.80	0.80	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 22.3	Open pose
1904	7.976099968004059	-0.990963	-25.5048	4	13	13	0.68	0.17	0.40	0.40	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 24.5	Open pose
1912	8.50716925136812	-1.02938	-23.3147	5	17	13	0.68	0.33	0.60	0.60	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 29.1	Open pose
1900	8.615016234422919	-1.2438	-41.7041	5	16	14	0.74	0.17	0.40	0.40	-	yes	excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 27.1	Open pose
1894	9.141143199621737	-1.20241	-25.323	11	21	16	0.84	0.50	0.80	0.80	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 32.5	Open pose
1902	10.758324578772944	-0.963238	-19.7169	7	16	14	0.74	0.50	0.40	0.40	-	yes	excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 34.4	Open pose
1905	11.80172698358823	-0.982203	-20.8961	3	19	12	0.63	0.00	0.00	0.20	-	yes	excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 31.1	Open pose
1909	13.370481919440962	-0.99806	-17.1224	3	19	12	0.63	0.00	0.00	0.20	-	yes	excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 30.0	Open pose
1898	16.506764602120914	-1.09536	-25.6393	7	19	10	0.53	0.00	0.00	0.00	-	yes	excluded; geometry warning; 11 clashes; 5 protein clashes; high strain Δ 39.9	Open pose
1899	16.887505503354454	-1.18304	-26.8738	6	20	15	0.79	0.33	0.60	0.60	-	yes	excluded; hard geometry fail; 1 severe clash; 5 protein clashes; high strain Δ 49.1	Open pose
1895	59.80147233206212	-1.16166	-17.4978	5	18	14	0.74	0.33	0.60	0.60	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash	Open pose
1903	62.056781206313566	-1.08048	-20.6596	7	19	14	0.74	0.00	0.00	0.40	-	yes	excluded; geometry warning; 11 clashes; 4 protein clashes	Open pose
1911	63.1035077982618	-1.0885	-19.8638	6	20	15	0.79	0.50	0.80	0.80	-	yes	excluded; geometry warning; 11 clashes; 4 protein clashes	Open pose
1907	65.93695222330598	-1.15252	-23.0755	7	20	15	0.79	0.33	0.60	0.60	-	yes	excluded; geometry warning; 14 clashes; 6 protein clashes	Open pose
1897	68.5155572339219	-1.04334	-29.3547	13	19	12	0.63	0.50	0.60	0.60	-	yes	excluded; geometry warning; 12 clashes; 6 protein clashes	Open pose

T04 — T04 20 poses · report dockmulti_91311c650f2e_T04

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1655	4.276712845987804	-0.843928	-16.0718	3	14	13	0.68	0.33	0.20	0.20	-	no	geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 31.3	Open pose
1652	4.434908628236278	-0.645243	-9.97714	1	12	11	0.58	0.17	0.20	0.20	-	no	geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 27.6	Open pose
1645	4.779766089798518	-0.644266	-18.6381	3	10	10	0.53	0.33	0.20	0.20	-	no	geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 28.4	Open pose
1648	4.899742217898031	-0.796648	-19.62	5	15	14	0.74	0.33	0.40	0.40	-	no	geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 23.8	Open pose
1654	4.983643393950298	-0.65532	-9.87363	2	14	13	0.68	0.17	0.20	0.20	-	no	geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 34.8	Open pose
1640	5.077154311887423	-0.848483	-19.0382	6	16	14	0.74	0.33	0.40	0.40	-	no	geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 24.5	Open pose
1647	5.424496164445828	-0.824872	-17.3009	7	16	15	0.79	0.33	0.20	0.20	-	no	geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 26.5	Open pose
1641	5.864296722606052	-0.727277	-10.6328	3	14	13	0.68	0.33	0.40	0.40	-	no	geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 33.0	Open pose
1649	5.4380583582540725	-0.6639	-14.7487	3	10	9	0.47	0.33	0.20	0.20	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 15.2	Open pose
1657	6.087450958655901	-0.615409	-13.7193	5	11	11	0.58	0.33	0.40	0.40	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 20.4	Open pose
1646	6.710376134906771	-0.664142	-23.4056	2	12	12	0.63	0.17	0.20	0.20	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 30.8	Open pose
1658	6.845687211984289	-0.779761	-20.281	6	12	10	0.53	0.33	0.20	0.20	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 21.6	Open pose
1643	6.850178762774333	-0.840732	-22.7498	6	13	13	0.68	0.50	0.40	0.40	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 33.1	Open pose
1642	7.125411147839585	-0.687052	-8.97637	2	15	12	0.63	0.33	0.40	0.40	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 33.9	Open pose
1651	7.435191747663986	-0.665124	-9.00147	4	12	12	0.63	0.17	0.20	0.20	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 31.5	Open pose
1644	55.93574796332508	-0.644531	-11.2102	6	13	13	0.68	0.50	0.40	0.40	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash	Open pose
1653	56.43406510204832	-0.659789	-12.276	5	12	11	0.58	0.33	0.40	0.40	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash	Open pose
1650	56.62410924242474	-0.732763	-21.8815	6	11	10	0.53	0.33	0.40	0.60	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash	Open pose
1639	57.77934946718902	-0.880881	-15.3644	6	14	13	0.68	0.50	0.40	0.40	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes	Open pose
1656	58.4275492279687	-0.776908	-11.8481	6	15	14	0.74	0.50	0.40	0.60	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes	Open pose

T20 — T20 20 poses · report dockmulti_91311c650f2e_T20

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
2474	4.8551727760045935	-0.570948	-10.0396	5	12	6	0.75	1.00	1.00	1.00	-	no	geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 22.6	Open pose
2484	5.4549194088185	-0.649049	-15.5994	8	12	6	0.75	0.50	1.00	1.00	-	no	geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 28.2	Open pose
2486	5.552503005622522	-0.601988	-8.25438	8	12	6	0.75	0.00	0.00	0.00	-	no	geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 26.0	Open pose
2490	5.749126780744798	-0.786086	-17.0873	8	12	6	0.75	1.00	1.00	1.00	-	no	geometry warning; 13 clashes; 11 protein contact clashes; moderate strain Δ 18.6	Open pose
2482	6.051388490750228	-0.51522	-9.65692	8	13	8	1.00	0.00	0.00	0.00	-	no	geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 27.4	Open pose
2491	7.481357372293914	-0.66382	-12.0013	7	10	5	0.62	0.00	0.00	0.00	-	no	geometry warning; 14 clashes; 13 protein contact clashes; high strain Δ 32.7	Open pose
2493	5.512472262625311	-0.690272	-16.3014	5	11	8	1.00	0.00	0.00	0.00	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 19.0	Open pose
2475	5.799149748751647	-0.770459	-20.2787	9	10	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 12.1	Open pose
2478	6.369703100292172	-0.601073	-15.4444	7	13	8	1.00	0.00	0.00	0.00	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 31.9	Open pose
2483	6.611997797948779	-0.692653	-11.4245	8	8	7	0.88	0.50	1.00	1.00	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 33.1	Open pose
2480	6.832275790032909	-0.461894	-17.6515	3	10	5	0.62	0.00	0.00	0.00	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 24.3	Open pose
2488	6.895212640379583	-0.57566	-13.8396	7	11	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 32.5	Open pose
2489	6.96591340790756	-0.715284	-19.9786	6	11	8	1.00	0.00	0.00	0.00	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 23.9	Open pose
2479	7.083838037908399	-0.694604	-20.9068	9	13	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 31.3	Open pose
2477	8.171054812540484	-0.64248	-12.2736	6	11	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 18.0	Open pose
2492	55.70446368563951	-0.595349	-13.7302	10	12	7	0.88	0.00	0.00	0.00	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash	Open pose
2485	56.41249823173393	-0.578265	-16.2937	6	10	7	0.88	0.00	0.00	0.00	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash	Open pose
2481	56.6889479044066	-0.715899	-24.985	8	11	8	1.00	0.00	0.00	0.00	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash	Open pose
2487	57.4288017092251	-0.624264	-11.0401	8	10	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes	Open pose
2476	58.43759116469451	-0.53676	-14.5352	7	12	8	1.00	0.50	1.00	1.00	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes	Open pose

T14 — T14 20 poses · report dockmulti_91311c650f2e_T14

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
2390	5.006764732076381	-0.720019	-15.6942	4	17	9	0.60	0.33	0.40	0.40	-	no	geometry warning; 12 clashes; 9 protein contact clashes; moderate strain Δ 18.4	Open pose
2391	7.22402321275159	-0.753244	-17.2307	9	14	7	0.47	0.17	0.20	0.40	-	no	geometry warning; 11 clashes; 17 protein contact clashes; high strain Δ 21.5	Open pose
2382	5.907358560302678	-0.764559	-12.5942	4	16	9	0.60	0.33	0.40	0.60	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.6	Open pose
2393	6.6758779988533306	-0.696216	-14.3314	6	16	9	0.60	0.17	0.20	0.20	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 30.7	Open pose
2384	7.251386503559452	-0.597832	-12.1148	8	18	11	0.73	0.33	0.60	0.80	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 23.0	Open pose
2380	7.57562642169557	-0.655933	-21.9422	6	13	6	0.40	0.17	0.20	0.20	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 30.1	Open pose
2386	8.303510139265892	-0.855366	-12.2537	5	16	9	0.60	0.33	0.40	0.60	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.7	Open pose
2383	8.456870302893202	-0.746612	-14.8947	6	12	7	0.47	0.33	0.60	0.60	-	yes	excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 22.7	Open pose
2387	8.478016166024066	-0.68143	-14.199	6	12	7	0.47	0.33	0.60	0.60	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 21.2	Open pose
2376	8.729564558429724	-0.742172	-15.7395	6	18	8	0.53	0.17	0.20	0.20	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 26.7	Open pose
2377	8.85027774787086	-0.771559	-11.4837	6	17	8	0.53	0.17	0.20	0.40	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 25.1	Open pose
2375	9.274182751644492	-0.777142	-19.0693	6	12	8	0.53	0.17	0.40	0.40	-	yes	excluded; geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 19.7	Open pose
2379	9.345174707550758	-0.819022	-26.684	7	16	9	0.60	0.00	0.00	0.40	-	yes	excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 24.8	Open pose
2378	12.005575326610018	-0.846302	-20.7224	7	12	8	0.53	0.17	0.20	0.40	-	yes	excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 41.4	Open pose
2388	12.126696662064607	-0.724747	-18.3974	8	17	10	0.67	0.33	0.60	0.60	-	yes	excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 31.7	Open pose
2392	56.57013993466078	-0.636525	-13.2986	4	18	9	0.60	0.33	0.40	0.40	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash	Open pose
2374	59.820335449214845	-0.741719	-15.5589	6	15	9	0.60	0.00	0.20	0.20	-	yes	excluded; geometry warning; 12 clashes; 3 protein clashes	Open pose
2385	60.72068833506443	-0.908371	-24.9407	7	11	7	0.47	0.17	0.40	0.40	-	yes	excluded; geometry warning; 13 clashes; 4 protein clashes	Open pose
2389	61.91184275869992	-0.915632	-27.5317	10	11	7	0.47	0.17	0.40	0.40	-	yes	excluded; geometry warning; 15 clashes; 4 protein clashes	Open pose
2381	62.31768583047881	-0.916012	-30.1185	8	12	8	0.53	0.17	0.40	0.40	-	yes	excluded; geometry warning; 14 clashes; 4 protein clashes	Open pose

T18 — T18 20 poses · report dockmulti_91311c650f2e_T18

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
2339	5.068732209739351	-0.729751	-16.943	4	16	10	0.77	-	-	-	-	no	geometry warning; 11 clashes; 10 protein contact clashes; moderate strain Δ 16.5	Open pose
2352	5.554937323021108	-0.672065	-14.1457	4	15	10	0.77	-	-	-	-	no	geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 29.0	Open pose
2346	5.571773007461218	-0.770012	-20.1201	6	13	7	0.54	-	-	-	-	no	geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 32.5	Open pose
2357	5.623067865830576	-0.716883	-13.1704	5	14	8	0.62	-	-	-	-	no	geometry warning; 12 clashes; 11 protein contact clashes; moderate strain Δ 16.9	Open pose
2351	5.964928785078499	-0.598307	-13.6126	6	14	10	0.77	-	-	-	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 18.4	Open pose
2349	6.574500037295459	-0.547293	-11.3978	2	14	7	0.54	-	-	-	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 29.7	Open pose
2353	6.590842870982476	-0.614428	-14.5971	3	17	8	0.62	-	-	-	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 26.7	Open pose
2345	6.7846387855818815	-0.588672	-21.0318	3	14	9	0.69	-	-	-	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 28.7	Open pose
2358	6.828869703731905	-0.80919	-18.7578	3	15	11	0.85	-	-	-	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 23.1	Open pose
2355	6.896909071873221	-0.80827	-14.7156	7	15	9	0.69	-	-	-	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 26.1	Open pose
2340	6.987610125829334	-0.932671	-18.9574	7	15	9	0.69	-	-	-	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 26.3	Open pose
2342	7.248921283464627	-0.73185	-16.1433	2	17	10	0.77	-	-	-	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 31.6	Open pose
2348	8.281486249880292	-0.872301	-17.8587	7	15	9	0.69	-	-	-	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 37.6	Open pose
2343	8.338619684667822	-0.891126	-20.5936	7	16	10	0.77	-	-	-	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 42.1	Open pose
2347	9.133692249748073	-0.736734	-11.702	3	15	10	0.77	-	-	-	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 31.2	Open pose
2356	56.34966889941547	-0.793191	-17.505	6	15	9	0.69	-	-	-	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash	Open pose
2354	56.79991704042692	-0.718971	-21.0775	5	14	9	0.69	-	-	-	-	yes	excluded; geometry warning; 14 clashes; 2 protein clashes	Open pose
2344	56.9333783572381	-0.766151	-22.7709	4	15	9	0.69	-	-	-	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes	Open pose
2350	58.18855651983029	-0.716344	-19.3815	3	17	10	0.77	-	-	-	-	yes	excluded; geometry warning; 14 clashes; 2 protein clashes	Open pose
2341	58.47986874874193	-0.587463	-12.1438	3	15	9	0.69	-	-	-	-	yes	excluded; geometry warning; 11 clashes; 3 protein clashes	Open pose

T12 — T12 20 poses · report dockmulti_91311c650f2e_T12

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
2085	5.9279158345073695	-0.922627	-14.4989	9	16	13	0.81	0.50	0.40	0.40	-	no	geometry warning; 9 clashes; 12 protein contact clashes; high strain Δ 30.6	Open pose
2089	6.306198965630003	-0.887935	-21.0023	8	16	13	0.81	0.42	0.30	0.40	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 30.2	Open pose
2101	6.6471498983466955	-0.811128	-15.9488	8	16	11	0.69	0.08	0.10	0.10	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 16.0	Open pose
2094	7.230119505275137	-0.838548	-22.2537	5	18	14	0.88	0.25	0.30	0.30	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 19.7	Open pose
2102	7.327452517270887	-0.841399	-15.535	8	17	15	0.94	0.33	0.40	0.50	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 29.9	Open pose
2086	7.780509311855243	-0.868933	-21.8384	7	18	14	0.88	0.25	0.30	0.30	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 18.4	Open pose
2093	8.078890546932902	-0.851886	-18.7596	7	18	16	1.00	0.25	0.20	0.40	-	yes	excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 24.0	Open pose
2092	8.319782041806416	-0.907622	-18.5018	9	18	14	0.88	0.58	0.60	0.70	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 37.7	Open pose
2091	8.356750784119564	-1.0017	-26.7851	5	17	14	0.88	0.33	0.40	0.40	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 35.8	Open pose
2099	8.431692070816718	-0.875487	-19.2193	8	17	14	0.88	0.25	0.30	0.40	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 32.9	Open pose
2095	8.442964014334974	-0.879288	-21.3056	8	16	15	0.94	0.17	0.20	0.30	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 24.8	Open pose
2087	8.651064945592655	-0.993042	-20.5342	8	18	14	0.88	0.33	0.40	0.40	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 32.6	Open pose
2098	8.656213208070655	-0.856192	-17.7013	6	17	14	0.88	0.25	0.30	0.30	-	yes	excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 20.9	Open pose
2103	8.729525090482118	-0.956028	-22.1596	8	18	15	0.94	0.33	0.40	0.40	-	yes	excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 33.3	Open pose
2097	9.299349145540633	-0.82638	-14.0742	13	16	12	0.75	0.50	0.40	0.60	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 30.6	Open pose
2090	57.23786200414544	-0.888915	-27.51	11	18	16	1.00	0.33	0.30	0.50	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes	Open pose
2088	60.04693344542002	-1.11086	-28.1942	10	18	14	0.88	0.25	0.30	0.40	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes	Open pose
2096	60.07502524223713	-1.09532	-29.0703	9	19	14	0.88	0.25	0.30	0.40	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes	Open pose
2100	61.79351552266141	-0.932957	-26.711	10	18	14	0.88	0.33	0.40	0.50	-	yes	excluded; geometry warning; 13 clashes; 3 protein clashes	Open pose
2104	62.182324059360695	-0.92152	-22.0129	10	15	12	0.75	0.42	0.30	0.50	-	yes	excluded; geometry warning; 13 clashes; 4 protein clashes	Open pose

T06 — T06 20 poses · report dockmulti_91311c650f2e_T06

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1543	6.4440541477279085	-0.957481	-16.3487	3	21	18	0.86	0.40	0.50	0.50	-	no	geometry warning; 13 clashes; 12 protein contact clashes; high strain Δ 28.4	Open pose
1550	7.315233416282742	-0.724866	-12.07	2	17	13	0.62	0.20	0.25	0.25	-	no	geometry warning; 13 clashes; 15 protein contact clashes; high strain Δ 24.7	Open pose
1539	7.09629516824432	-0.92585	-25.1311	4	21	18	0.86	0.60	0.75	0.75	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 25.7	Open pose
1546	7.150494948057962	-0.731459	-16.1937	5	18	14	0.67	0.00	0.00	0.00	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 28.0	Open pose
1554	7.377791016640935	-0.803571	-20.716	6	18	16	0.76	0.40	0.25	0.25	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 24.0	Open pose
1545	8.577446685596607	-0.717557	-9.97712	5	18	16	0.76	0.40	0.25	0.25	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 30.6	Open pose
1536	9.434161860363877	-0.729618	-17.318	4	20	17	0.81	0.40	0.25	0.25	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 19.7	Open pose
1552	9.662880581987986	-0.732356	-13.4197	5	17	14	0.67	0.00	0.00	0.00	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 34.3	Open pose
1549	9.805255265778381	-0.685391	-9.61	5	18	16	0.76	0.40	0.25	0.25	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 38.7	Open pose
1553	10.17546333714549	-0.761715	-15.2899	5	17	15	0.71	0.40	0.25	0.25	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.3	Open pose
1548	10.352387495496991	-0.774482	-10.2737	4	17	12	0.57	0.20	0.25	0.25	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 33.3	Open pose
1535	10.430450169786969	-0.919939	-18.6535	3	20	17	0.81	0.40	0.50	0.50	-	yes	excluded; geometry warning; 12 clashes; 4 protein clashes; high strain Δ 20.2	Open pose
1542	11.059044038377488	-0.848421	-20.2021	5	16	13	0.62	0.00	0.00	0.00	-	yes	excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 37.0	Open pose
1538	11.231134446829165	-0.776279	-11.9366	5	18	14	0.67	0.20	0.25	0.25	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 29.4	Open pose
1541	11.721579087872216	-0.740305	-10.9363	3	19	15	0.71	0.20	0.25	0.25	-	yes	excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 40.2	Open pose
1544	59.448419690916744	-0.764111	-17.9147	4	17	15	0.71	0.40	0.25	0.25	-	yes	excluded; geometry warning; 12 clashes; 3 protein clashes	Open pose
1551	59.538775219646304	-0.788013	-19.1706	4	19	17	0.81	0.40	0.50	0.50	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes	Open pose
1540	60.04542609495461	-0.749467	-10.185	4	19	16	0.76	0.20	0.25	0.50	-	yes	excluded; geometry warning; 12 clashes; 3 protein clashes	Open pose
1547	60.050970498488915	-0.828241	-15.5476	3	21	18	0.86	0.40	0.50	0.50	-	yes	excluded; geometry warning; 11 clashes; 4 protein clashes	Open pose
1537	61.20334201844964	-0.594133	-11.445	3	18	16	0.76	0.40	0.50	0.50	-	yes	excluded; geometry warning; 13 clashes; 4 protein clashes	Open pose

Heterocycles & Functional Groups

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Structural Profile Fingerprint

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ADMET Profile

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

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Z44831334

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

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