Compound detail

SMILES: Cc1cc(SCC(=O)N/N=C\c2ccc(O)c(O)c2O)c(C)cc1Br

Formula: C17H17BrN2O4S | MW: 425.3040000000001

LogP: 3.4251400000000025 | TPSA: 102.15

HBA/HBD: 6/4 | RotB: 5

InChIKey: MHXNCTXMKNIAOZ-GXHLCREISA-N

Recognized patterns

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

Highlighted: 1 pattern Amide Clear highlight

Bio motif

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

Functional group

Carbonyl Amide Phenol ×3 Bromine Sulfide Imine

Ring system

Benzene ×2

3D loads on demand to keep the page fast.

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.126910	-
DOCK_BASE_INTER_RANK	-1.047720	-
DOCK_BASE_INTER_RANK	-1.085550	-
DOCK_BASE_INTER_RANK	-1.070770	-
DOCK_BASE_INTER_RANK	-0.998372	-
DOCK_BASE_INTER_RANK	-0.797584	-
DOCK_BASE_INTER_RANK	-0.871578	-
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	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	19	-
DOCK_FINAL_RANK	2.637742	-
DOCK_FINAL_RANK	3.732245	-
DOCK_FINAL_RANK	5.730055	-
DOCK_FINAL_RANK	5.785776	-
DOCK_FINAL_RANK	4.096756	-
DOCK_FINAL_RANK	4.911041	-
DOCK_FINAL_RANK	4.442359	-
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_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:ALA15	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG154	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASP13	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP88	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY201	1	-
DOCK_IFP::A:GLY235	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY75	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LYS220	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:MET101	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:TYR94	1	-
DOCK_IFP::A:TYR97	1	-
DOCK_IFP::A:VAL335	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG116	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:GLY77	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:ILE76	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:MET78	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:PRO88	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	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_MAX_CLASH_OVERLAP	0.618499	-
DOCK_MAX_CLASH_OVERLAP	0.618169	-
DOCK_MAX_CLASH_OVERLAP	0.617217	-
DOCK_MAX_CLASH_OVERLAP	0.618123	-
DOCK_MAX_CLASH_OVERLAP	0.617361	-
DOCK_MAX_CLASH_OVERLAP	0.618419	-
DOCK_MAX_CLASH_OVERLAP	0.618192	-
DOCK_POSE_COUNT	14	-
DOCK_POSE_COUNT	14	-
DOCK_POSE_COUNT	14	-
DOCK_POSE_COUNT	14	-
DOCK_POSE_COUNT	14	-
DOCK_POSE_COUNT	14	-
DOCK_POSE_COUNT	14	-
DOCK_PRE_RANK	2.164401	-
DOCK_PRE_RANK	2.308427	-
DOCK_PRE_RANK	4.436951	-
DOCK_PRE_RANK	4.212904	-
DOCK_PRE_RANK	2.839061	-
DOCK_PRE_RANK	3.927138	-
DOCK_PRE_RANK	3.858518	-
DOCK_PRIMARY_POSE_ID	12253	-
DOCK_PRIMARY_POSE_ID	17337	-
DOCK_PRIMARY_POSE_ID	20021	-
DOCK_PRIMARY_POSE_ID	24955	-
DOCK_PRIMARY_POSE_ID	27554	-
DOCK_PRIMARY_POSE_ID	30319	-
DOCK_PRIMARY_POSE_ID	52419	-
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_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T09	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T10	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T12	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T13	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T14	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T21	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:TRP221	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO88;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA67;A:ARG154;A:ARG277;A:ASP88;A:GLU274;A:GLY199;A:GLY201;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:SER200;A:TYR389	-
DOCK_RESIDUE_CONTACTS	A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:TYR94;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	O=C(CSc1ccccc1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1ccccc1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	C(CSc1ccccc1)=NN=Cc1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1ccccc1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	C(CSc1ccccc1)=NN=Cc1ccccc1	-
DOCK_SCAFFOLD	C(CSc1ccccc1)=NN=Cc1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1ccccc1)NN=Cc1ccccc1	-
DOCK_SCORE	-28.139800	-
DOCK_SCORE	-23.145100	-
DOCK_SCORE	-27.316400	-
DOCK_SCORE	-25.710600	-
DOCK_SCORE	-25.370200	-
DOCK_SCORE	-23.371400	-
DOCK_SCORE	-22.314800	-
DOCK_SCORE_INTER	-28.172800	-
DOCK_SCORE_INTER	-26.192900	-
DOCK_SCORE_INTER	-27.138800	-
DOCK_SCORE_INTER	-26.769300	-
DOCK_SCORE_INTER	-24.959300	-
DOCK_SCORE_INTER	-19.939600	-
DOCK_SCORE_INTER	-21.789500	-
DOCK_SCORE_INTER_KCAL	-6.728961	-
DOCK_SCORE_INTER_KCAL	-6.256069	-
DOCK_SCORE_INTER_KCAL	-6.481994	-
DOCK_SCORE_INTER_KCAL	-6.393740	-
DOCK_SCORE_INTER_KCAL	-5.961429	-
DOCK_SCORE_INTER_KCAL	-4.762494	-
DOCK_SCORE_INTER_KCAL	-5.204335	-
DOCK_SCORE_INTER_NORM	-1.126910	-
DOCK_SCORE_INTER_NORM	-1.047720	-
DOCK_SCORE_INTER_NORM	-1.085550	-
DOCK_SCORE_INTER_NORM	-1.070770	-
DOCK_SCORE_INTER_NORM	-0.998372	-
DOCK_SCORE_INTER_NORM	-0.797584	-
DOCK_SCORE_INTER_NORM	-0.871578	-
DOCK_SCORE_INTRA	0.033070	-
DOCK_SCORE_INTRA	3.047800	-
DOCK_SCORE_INTRA	-0.177559	-
DOCK_SCORE_INTRA	1.058720	-
DOCK_SCORE_INTRA	-0.410873	-
DOCK_SCORE_INTRA	-3.431760	-
DOCK_SCORE_INTRA	-0.530206	-
DOCK_SCORE_INTRA_KCAL	0.007899	-
DOCK_SCORE_INTRA_KCAL	0.727955	-
DOCK_SCORE_INTRA_KCAL	-0.042409	-
DOCK_SCORE_INTRA_KCAL	0.252871	-
DOCK_SCORE_INTRA_KCAL	-0.098135	-
DOCK_SCORE_INTRA_KCAL	-0.819662	-
DOCK_SCORE_INTRA_KCAL	-0.126638	-
DOCK_SCORE_INTRA_NORM	0.001323	-
DOCK_SCORE_INTRA_NORM	0.121912	-
DOCK_SCORE_INTRA_NORM	-0.007102	-
DOCK_SCORE_INTRA_NORM	0.042349	-
DOCK_SCORE_INTRA_NORM	-0.016435	-
DOCK_SCORE_INTRA_NORM	-0.137270	-
DOCK_SCORE_INTRA_NORM	-0.021208	-
DOCK_SCORE_KCAL	-6.721079	-
DOCK_SCORE_KCAL	-5.528115	-
DOCK_SCORE_KCAL	-6.524413	-
DOCK_SCORE_KCAL	-6.140874	-
DOCK_SCORE_KCAL	-6.059571	-
DOCK_SCORE_KCAL	-5.582165	-
DOCK_SCORE_KCAL	-5.329801	-
DOCK_SCORE_NORM	-1.125590	-
DOCK_SCORE_NORM	-0.925804	-
DOCK_SCORE_NORM	-1.092650	-
DOCK_SCORE_NORM	-1.028420	-
DOCK_SCORE_NORM	-1.014810	-
DOCK_SCORE_NORM	-0.934854	-
DOCK_SCORE_NORM	-0.892593	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.004840	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000194	-
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_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_SOURCE_FILE	results_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T09_top1000.sdf	-
DOCK_SOURCE_FILE	results_T10_top1000.sdf	-
DOCK_SOURCE_FILE	results_T12_top1000.sdf	-
DOCK_SOURCE_FILE	results_T13_top1000.sdf	-
DOCK_SOURCE_FILE	results_T14_top1000.sdf	-
DOCK_SOURCE_FILE	results_T21_top1000.sdf	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
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_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_LOGP	3.425140	-
DOCK_SOURCE_LOGP	3.425140	-
DOCK_SOURCE_LOGP	4.265440	-
DOCK_SOURCE_LOGP	3.425140	-
DOCK_SOURCE_LOGP	4.265440	-
DOCK_SOURCE_LOGP	4.265440	-
DOCK_SOURCE_LOGP	3.425140	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	102.150000	-
DOCK_SOURCE_TPSA	102.150000	-
DOCK_SOURCE_TPSA	105.640000	-
DOCK_SOURCE_TPSA	102.150000	-
DOCK_SOURCE_TPSA	105.640000	-
DOCK_SOURCE_TPSA	105.640000	-
DOCK_SOURCE_TPSA	102.150000	-
DOCK_STRAIN_DELTA	19.889027	-
DOCK_STRAIN_DELTA	35.730291	-
DOCK_STRAIN_DELTA	33.551732	-
DOCK_STRAIN_DELTA	38.214533	-
DOCK_STRAIN_DELTA	32.961580	-
DOCK_STRAIN_DELTA	28.398372	-
DOCK_STRAIN_DELTA	21.730682	-
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	T07	-
DOCK_TARGET	T09	-
DOCK_TARGET	T10	-
DOCK_TARGET	T12	-
DOCK_TARGET	T13	-
DOCK_TARGET	T14	-
DOCK_TARGET	T21	-
EXACT_MASS	424.009240124	Da
FORMULA	C17H17BrN2O4S	-
HBA	6	-
HBD	4	-
LOGP	3.4251400000000025	-
MOL_WEIGHT	425.3040000000001	g/mol
QED_SCORE	0.25455482056791323	-
ROTATABLE_BONDS	5	-
TPSA	102.15	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
T07	T07	dockmulti_91311c650f2e_T07	14 native pose available	2.6377423267897004	-28.1398	8	0.42	-	Best pose
T09	T09	dockmulti_91311c650f2e_T09	14 native pose available	3.7322447850863565	-23.1451	12	0.57	-	Best pose
T13	T13	dockmulti_91311c650f2e_T13	14 native pose available	4.096755936658198	-25.3702	12	0.63	-	Best pose
T21	T21	dockmulti_91311c650f2e_T21	14 native pose available	4.442358505282098	-22.3148	12	0.86	-	Best pose
T14	T14	dockmulti_91311c650f2e_T14	14 native pose available	4.9110405989503	-23.3714	8	0.53	-	Best pose
T10	T10	dockmulti_91311c650f2e_T10	14 native pose available	5.73005450561298	-27.3164	17	1.00	-	Best pose
T12	T12	dockmulti_91311c650f2e_T12	14 native pose available	5.785776424362434	-25.7106	15	0.94	-	Best pose

T07 — T07 14 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
1815	2.6377423267897004	-1.12691	-28.1398	8	10	8	0.42	0.50	0.40	0.40	-	no	geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 19.9	Open pose
1822	3.7419080604573303	-1.08085	-24.4666	4	14	11	0.58	0.00	0.00	0.00	-	no	geometry warning; 8 clashes; 3 protein contact clashes; high strain Δ 42.6	Open pose
1816	5.261157088925531	-1.37919	-32.7506	8	16	15	0.79	0.67	0.60	0.60	-	no	geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 41.4	Open pose
1823	5.267570544857357	-1.39923	-34.2649	10	13	13	0.68	0.50	0.40	0.60	-	no	geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 35.6	Open pose
1812	5.239390612791688	-1.18015	-30.797	7	15	14	0.74	0.50	0.40	0.40	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 20.7	Open pose
1810	7.251621005965285	-1.13737	-26.0861	5	16	13	0.68	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 36.3	Open pose
1814	8.11659689937551	-1.26578	-29.9759	8	18	13	0.68	0.17	0.20	0.20	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 21.1	Open pose
1818	9.979054399132984	-1.2664	-32.2967	3	16	12	0.63	0.00	0.00	0.00	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 28.6	Open pose
1821	10.412154218137783	-1.28102	-29.1039	3	15	11	0.58	0.00	0.00	0.00	-	yes	excluded; geometry warning; 10 clashes; 4 protein clashes; high strain Δ 35.5	Open pose
1820	10.702800794971317	-1.35069	-33.1521	4	18	13	0.68	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 43.9	Open pose
1813	10.85358971256089	-1.28813	-29.0761	11	15	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 4 protein clashes; high strain Δ 37.1	Open pose
1811	11.823504672960683	-1.4097	-34.8808	10	20	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 36.7	Open pose
1817	12.841361095983865	-1.57398	-38.7698	15	16	16	0.84	0.67	0.60	0.60	-	yes	excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 42.5	Open pose
1819	12.997129944708375	-1.33733	-33.0463	11	19	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 34.8	Open pose

T09 — T09 14 poses · report dockmulti_91311c650f2e_T09

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
2140	3.7322447850863565	-1.04772	-23.1451	7	15	12	0.57	0.00	0.00	0.00	-	no	geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 35.7	Open pose
2149	3.8880422443058507	-0.876575	-23.6994	6	15	11	0.52	0.29	0.33	0.33	-	no	geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 26.7	Open pose
2152	3.9398193865516573	-1.03797	-20.3985	4	14	10	0.48	0.00	0.17	0.17	-	no	geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 36.3	Open pose
2141	4.174468906046624	-0.772658	-22.2529	7	17	15	0.71	0.14	0.17	0.17	-	no	geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 30.4	Open pose
2145	4.356277467863311	-0.94255	-23.4152	6	16	13	0.62	0.43	0.67	0.67	-	no	geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 29.2	Open pose
2147	4.944189580511091	-0.786032	-19.402	7	15	12	0.57	0.29	0.50	0.50	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 14.9	Open pose
2143	5.220439389392968	-0.85917	-19.8299	6	15	11	0.52	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 21.3	Open pose
2148	5.715197356198349	-0.974398	-25.3533	6	17	12	0.57	0.00	0.17	0.17	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 25.7	Open pose
2139	6.351540995373335	-0.859266	-19.8086	4	15	15	0.71	0.43	0.33	0.33	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 20.7	Open pose
2146	6.404746852913593	-1.05532	-25.8936	4	15	12	0.57	0.00	0.17	0.17	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 39.2	Open pose
2144	6.4885870422446175	-1.01208	-23.2332	5	16	12	0.57	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 31.4	Open pose
2142	6.906526817312682	-1.04115	-23.8246	4	14	10	0.48	0.00	0.00	0.00	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.3	Open pose
2150	8.359885486833287	-1.12048	-28.9632	5	14	10	0.48	0.00	0.00	0.00	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 37.8	Open pose
2151	9.454001132236284	-0.925747	-19.2488	6	17	13	0.62	0.00	0.17	0.17	-	yes	excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 42.9	Open pose

T13 — T13 14 poses · report dockmulti_91311c650f2e_T13

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
2105	4.096755936658198	-0.998372	-25.3702	10	15	12	0.63	0.22	0.29	0.29	-	no	geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 33.0	Open pose
2103	5.241258331868557	-1.09221	-24.8294	7	18	13	0.68	0.44	0.43	0.57	-	no	geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 36.0	Open pose
2092	5.825641650578793	-1.0401	-22.1375	8	16	14	0.74	0.44	0.43	0.57	-	no	geometry warning; 9 clashes; 12 protein contact clashes; high strain Δ 31.4	Open pose
2097	6.22467136569514	-0.940771	-23.136	6	18	14	0.74	0.33	0.29	0.29	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 23.5	Open pose
2095	6.503518858201099	-1.06049	-22.1513	7	19	14	0.74	0.33	0.43	0.57	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 34.0	Open pose
2096	6.712002519717821	-1.0279	-24.4956	9	16	13	0.68	0.44	0.57	0.71	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 22.9	Open pose
2101	7.009424060420162	-1.07927	-25.0559	8	19	15	0.79	0.44	0.43	0.71	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 32.8	Open pose
2093	7.402637727175989	-1.17336	-28.1011	5	18	15	0.79	0.33	0.43	0.43	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 26.1	Open pose
2094	7.75549919370556	-1.15241	-32.5369	11	16	13	0.68	0.56	0.57	0.57	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 18.1	Open pose
2099	8.072165734586534	-1.1228	-25.5094	7	19	15	0.79	0.56	0.57	0.71	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 50.0	Open pose
2102	8.271624663230188	-1.14994	-25.6697	12	17	14	0.74	0.67	0.57	0.57	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 40.0	Open pose
2098	8.486139121950632	-1.1547	-24.5317	12	17	14	0.74	0.56	0.57	0.57	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 47.7	Open pose
2100	8.875523235845803	-1.04562	-27.1207	13	18	15	0.79	0.67	0.57	0.57	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 26.7	Open pose
2104	9.271113538493864	-1.03244	-26.9848	11	18	15	0.79	0.56	0.57	0.57	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 30.3	Open pose

T21 — T21 14 poses · report dockmulti_91311c650f2e_T21

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
2563	4.442358505282098	-0.871578	-22.3148	9	15	12	0.86	0.50	0.67	0.75	-	no	geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 21.7	Open pose
2558	5.69085062443043	-0.985628	-24.8312	9	16	13	0.93	0.42	0.44	0.50	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 19.0	Open pose
2560	6.221358844836612	-0.888629	-21.0571	8	16	13	0.93	0.50	0.56	0.50	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 36.2	Open pose
2555	6.259825727883444	-0.941189	-23.6927	11	18	14	1.00	0.50	0.67	0.75	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.9	Open pose
2556	6.454157862421436	-0.883257	-23.6045	8	16	13	0.93	0.42	0.56	0.75	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 18.2	Open pose
2561	6.475387741817846	-0.941632	-28.9542	8	17	14	1.00	0.50	0.67	0.62	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.2	Open pose
2566	6.547907263978127	-0.9278	-21.7265	9	13	12	0.86	0.50	0.56	0.50	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.3	Open pose
2554	6.820794192432806	-1.05937	-26.0617	9	17	13	0.93	0.42	0.56	0.75	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 21.3	Open pose
2562	6.933521872039601	-0.848082	-19.8148	10	13	12	0.86	0.58	0.67	0.62	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 31.6	Open pose
2559	7.709980391091723	-0.905682	-17.3453	13	18	14	1.00	0.58	0.78	0.88	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 20.4	Open pose
2565	10.382606029267944	-1.08344	-23.3257	13	17	14	1.00	0.58	0.78	0.88	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 36.4	Open pose
2564	10.793935473738191	-1.01615	-23.0232	8	17	13	0.93	0.42	0.56	0.75	-	yes	excluded; geometry warning; 10 clashes; 4 protein clashes; high strain Δ 40.7	Open pose
2557	10.856427579071324	-1.01765	-16.2646	12	17	14	1.00	0.58	0.78	0.88	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 26.2	Open pose
2567	11.257097059603769	-0.860454	-22.0113	10	16	12	0.86	0.42	0.56	0.75	-	yes	excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 43.6	Open pose

T14 — T14 14 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
2298	4.9110405989503	-0.797584	-23.3714	7	12	8	0.53	0.00	0.20	0.20	-	no	geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 28.4	Open pose
2297	5.11373759806969	-0.884712	-18.9446	11	15	7	0.47	0.33	0.40	0.40	-	no	geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 33.2	Open pose
2303	5.3749161828053476	-0.764564	-16.3113	9	17	8	0.53	0.17	0.20	0.20	-	no	geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 41.7	Open pose
2296	6.255277684343019	-0.916558	-21.5431	8	12	8	0.53	0.17	0.40	0.40	-	no	geometry warning; 9 clashes; 12 protein contact clashes; high strain Δ 36.5	Open pose
2299	5.296770754489461	-0.817542	-20.6321	7	10	5	0.33	0.17	0.20	0.20	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 29.1	Open pose
2293	6.207545737709425	-0.99143	-20.7155	11	10	7	0.47	0.33	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 22.2	Open pose
2301	6.440384477750424	-0.904897	-27.4858	10	11	8	0.53	0.33	0.60	0.60	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 26.6	Open pose
2304	6.574754749667285	-0.806903	-20.8773	8	12	6	0.40	0.00	0.40	0.40	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 29.0	Open pose
2291	7.377000105006946	-0.996353	-24.5498	9	10	7	0.47	0.33	0.40	0.40	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 21.6	Open pose
2295	7.570605612701726	-0.935043	-24.1533	7	9	7	0.47	0.17	0.20	0.40	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 24.4	Open pose
2294	7.963724084520587	-0.978799	-19.2628	11	13	7	0.47	0.33	0.40	0.60	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 18.4	Open pose
2302	8.288469306479243	-0.921582	-22.2806	7	13	8	0.53	0.17	0.20	0.20	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 42.6	Open pose
2292	8.305968440438168	-0.953561	-19.6584	7	11	6	0.40	0.17	0.20	0.20	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 47.3	Open pose
2300	8.869105488781734	-0.775434	-18.4167	7	12	6	0.40	0.00	0.40	0.40	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 31.5	Open pose

T10 — T10 14 poses · report dockmulti_91311c650f2e_T10

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
2215	5.73005450561298	-1.08555	-27.3164	11	17	17	1.00	0.46	0.55	0.55	-	no	geometry warning; 8 clashes; 12 protein contact clashes; high strain Δ 33.6	Open pose
2216	6.103052459775909	-1.0168	-21.487	11	15	14	0.82	0.62	0.55	0.55	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 26.1	Open pose
2209	6.4735515259994525	-1.10578	-26.3308	9	20	17	1.00	0.38	0.45	0.55	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 32.1	Open pose
2204	7.297156786141758	-1.06763	-22.5958	15	15	14	0.82	0.46	0.45	0.55	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 33.1	Open pose
2213	7.483635696952906	-0.944791	-26.7937	10	18	16	0.94	0.38	0.45	0.55	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 22.9	Open pose
2205	7.535790653631116	-1.07147	-25.631	9	17	16	0.94	0.31	0.36	0.45	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 32.1	Open pose
2207	7.835902867663322	-1.06785	-25.2044	10	19	17	1.00	0.38	0.45	0.55	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 22.7	Open pose
2217	8.62155101843402	-1.01906	-25.1438	10	17	15	0.88	0.38	0.45	0.64	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 36.3	Open pose
2206	8.8010285997449	-0.917221	-20.661	12	15	15	0.88	0.46	0.55	0.64	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 29.8	Open pose
2212	9.008271880719231	-0.886987	-16.6595	16	14	13	0.76	0.46	0.45	0.55	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 29.6	Open pose
2211	9.04883137289961	-1.06094	-27.8223	12	19	16	0.94	0.31	0.36	0.55	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 33.2	Open pose
2214	10.311784991705228	-1.16923	-29.0092	12	15	15	0.88	0.46	0.55	0.64	-	yes	excluded; geometry warning; 8 clashes; 4 protein clashes; high strain Δ 29.1	Open pose
2208	10.583438367992871	-0.918925	-20.0062	14	14	13	0.76	0.54	0.55	0.55	-	yes	excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 29.3	Open pose
2210	12.240128960836657	-1.14614	-23.001	11	18	16	0.94	0.38	0.55	0.55	-	yes	excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 37.5	Open pose

T12 — T12 14 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
2012	5.785776424362434	-1.07077	-25.7106	8	19	15	0.94	0.17	0.20	0.40	-	no	geometry warning; 9 clashes; 11 protein contact clashes; high strain Δ 38.2	Open pose
2014	5.888713024112404	-1.08021	-19.6311	10	17	16	1.00	0.50	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 26.0	Open pose
2017	6.0500236444584115	-1.01677	-19.8533	12	16	15	0.94	0.58	0.70	0.70	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 33.0	Open pose
2011	6.451182019807811	-1.1061	-28.1218	6	16	15	0.94	0.25	0.30	0.40	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 18.6	Open pose
2022	6.642320243570897	-0.904075	-18.2557	12	17	16	1.00	0.50	0.60	0.70	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 34.8	Open pose
2019	6.743779958081855	-1.11059	-27.5289	11	17	14	0.88	0.50	0.40	0.50	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 22.8	Open pose
2016	7.157628139543478	-1.08286	-25.0609	8	18	15	0.94	0.33	0.40	0.50	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 26.3	Open pose
2020	7.9233863176427555	-0.94224	-21.8085	9	18	15	0.94	0.17	0.20	0.30	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 25.8	Open pose
2023	8.049874086522047	-1.05018	-24.734	13	15	15	0.94	0.50	0.60	0.60	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 28.3	Open pose
2021	9.268370295729154	-0.999564	-24.1079	8	14	13	0.81	0.58	0.50	0.50	-	yes	excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 28.4	Open pose
2018	9.538260385724541	-1.12988	-25.5305	10	18	15	0.94	0.42	0.50	0.60	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 47.1	Open pose
2013	9.979580148941976	-1.09035	-27.7167	11	17	14	0.88	0.50	0.40	0.50	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 18.8	Open pose
2024	11.10985319556659	-1.01265	-24.5866	10	18	13	0.81	0.33	0.40	0.40	-	yes	excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 38.4	Open pose
2015	12.633415330877435	-0.969881	-25.259	7	15	12	0.75	0.50	0.40	0.40	-	yes	excluded; geometry warning; 8 clashes; 4 protein clashes; high strain Δ 20.3	Open pose

Heterocycles & Functional Groups

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Z49724748

Recognized patterns

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Ring system

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Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

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