Compound detail

SMILES: CS(=O)(=O)c1ccc(Nc2nccc(Nc3n[nH]c4ccc(F)cc34)n2)c(F)c1

Formula: C18H14F2N6O2S | MW: 416.4130000000001

LogP: 3.5218000000000016 | TPSA: 112.66

HBA/HBD: 7/3 | RotB: 5

InChIKey: NWVOCGYRUYPEEN-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern Benzene Clear highlight

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×4 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine ×2 Fluorine ×2 Sulfone

Ring system

Benzene ×2 Indazole Pyrazole Pyrimidine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.977102	-
DOCK_BASE_INTER_RANK	-0.861030	-
DOCK_BASE_INTER_RANK	-1.106880	-
DOCK_BASE_INTER_RANK	-0.881887	-
DOCK_BASE_INTER_RANK	-0.830529	-
DOCK_BASE_INTER_RANK	-0.755485	-
DOCK_BASE_INTER_RANK	-0.667012	-
DOCK_BASE_INTER_RANK	-1.052010	-
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	9.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	2.283391	-
DOCK_FINAL_RANK	1.463807	-
DOCK_FINAL_RANK	2.179241	-
DOCK_FINAL_RANK	3.099851	-
DOCK_FINAL_RANK	3.454107	-
DOCK_FINAL_RANK	3.078132	-
DOCK_FINAL_RANK	3.156263	-
DOCK_FINAL_RANK	4.754244	-
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_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:ALA10	1	-
DOCK_IFP::A:ALA15	1	-
DOCK_IFP::A:ALA158	1	-
DOCK_IFP::A:ALA24	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ARG100	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN126	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASN41	1	-
DOCK_IFP::A:ASP129	1	-
DOCK_IFP::A:ASP13	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLN166	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLN56	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU21	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY117	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS461	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU130	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU263	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS127	1	-
DOCK_IFP::A:LYS159	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE38	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO167	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER157	1	-
DOCK_IFP::A:SER22	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL164	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG97	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:GLY157	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:LYS57	1	-
DOCK_IFP::B:LYS95	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE55	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PHE91	1	-
DOCK_IFP::B:PRO88	1	-
DOCK_IFP::B:THR180	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL87	1	-
DOCK_IFP::D:HIS267	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_MAX_CLASH_OVERLAP	0.683552	-
DOCK_MAX_CLASH_OVERLAP	0.683497	-
DOCK_MAX_CLASH_OVERLAP	0.683423	-
DOCK_MAX_CLASH_OVERLAP	0.686986	-
DOCK_MAX_CLASH_OVERLAP	0.683501	-
DOCK_MAX_CLASH_OVERLAP	0.683478	-
DOCK_MAX_CLASH_OVERLAP	0.683501	-
DOCK_MAX_CLASH_OVERLAP	0.683562	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	2.221320	-
DOCK_PRE_RANK	1.412706	-
DOCK_PRE_RANK	2.130319	-
DOCK_PRE_RANK	3.068751	-
DOCK_PRE_RANK	3.407869	-
DOCK_PRE_RANK	3.054279	-
DOCK_PRE_RANK	3.124523	-
DOCK_PRE_RANK	4.725317	-
DOCK_PRIMARY_POSE_ID	136	-
DOCK_PRIMARY_POSE_ID	3491	-
DOCK_PRIMARY_POSE_ID	4166	-
DOCK_PRIMARY_POSE_ID	5511	-
DOCK_PRIMARY_POSE_ID	6154	-
DOCK_PRIMARY_POSE_ID	11627	-
DOCK_PRIMARY_POSE_ID	13012	-
DOCK_PRIMARY_POSE_ID	14316	-
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	selection_import_t01	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:GLN166;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL164;A:VAL206;D:HIS267	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG97;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE55;B:PHE56;B:PHE91;B:PRO88;B:THR180;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:SER464;A:SER470;A:THR397;A:THR463	-
DOCK_RESIDUE_CONTACTS	A:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44	-
DOCK_SCAFFOLD	c1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1	-
DOCK_SCORE	-15.206200	-
DOCK_SCORE	-17.640000	-
DOCK_SCORE	-23.982600	-
DOCK_SCORE	-24.064200	-
DOCK_SCORE	-17.579700	-
DOCK_SCORE	-20.445800	-
DOCK_SCORE	-12.847200	-
DOCK_SCORE	-29.110700	-
DOCK_SCORE_INTER	-28.336000	-
DOCK_SCORE_INTER	-24.969900	-
DOCK_SCORE_INTER	-32.099500	-
DOCK_SCORE_INTER	-25.574700	-
DOCK_SCORE_INTER	-24.085300	-
DOCK_SCORE_INTER	-21.909100	-
DOCK_SCORE_INTER	-19.343300	-
DOCK_SCORE_INTER	-30.508200	-
DOCK_SCORE_INTER_KCAL	-6.767940	-
DOCK_SCORE_INTER_KCAL	-5.963961	-
DOCK_SCORE_INTER_KCAL	-7.666837	-
DOCK_SCORE_INTER_KCAL	-6.108415	-
DOCK_SCORE_INTER_KCAL	-5.752678	-
DOCK_SCORE_INTER_KCAL	-5.232901	-
DOCK_SCORE_INTER_KCAL	-4.620070	-
DOCK_SCORE_INTER_KCAL	-7.286762	-
DOCK_SCORE_INTER_NORM	-0.977102	-
DOCK_SCORE_INTER_NORM	-0.861030	-
DOCK_SCORE_INTER_NORM	-1.106880	-
DOCK_SCORE_INTER_NORM	-0.881887	-
DOCK_SCORE_INTER_NORM	-0.830529	-
DOCK_SCORE_INTER_NORM	-0.755485	-
DOCK_SCORE_INTER_NORM	-0.667012	-
DOCK_SCORE_INTER_NORM	-1.052010	-
DOCK_SCORE_INTRA	13.129700	-
DOCK_SCORE_INTRA	6.401730	-
DOCK_SCORE_INTRA	8.116880	-
DOCK_SCORE_INTRA	1.510470	-
DOCK_SCORE_INTRA	6.505670	-
DOCK_SCORE_INTRA	1.463240	-
DOCK_SCORE_INTRA	6.496170	-
DOCK_SCORE_INTRA	1.397490	-
DOCK_SCORE_INTRA_KCAL	3.135976	-
DOCK_SCORE_INTRA_KCAL	1.529028	-
DOCK_SCORE_INTRA_KCAL	1.938684	-
DOCK_SCORE_INTRA_KCAL	0.360770	-
DOCK_SCORE_INTRA_KCAL	1.553853	-
DOCK_SCORE_INTRA_KCAL	0.349489	-
DOCK_SCORE_INTRA_KCAL	1.551584	-
DOCK_SCORE_INTRA_KCAL	0.333785	-
DOCK_SCORE_INTRA_NORM	0.452750	-
DOCK_SCORE_INTRA_NORM	0.220749	-
DOCK_SCORE_INTRA_NORM	0.279892	-
DOCK_SCORE_INTRA_NORM	0.052085	-
DOCK_SCORE_INTRA_NORM	0.224333	-
DOCK_SCORE_INTRA_NORM	0.050457	-
DOCK_SCORE_INTRA_NORM	0.224006	-
DOCK_SCORE_INTRA_NORM	0.048189	-
DOCK_SCORE_KCAL	-3.631940	-
DOCK_SCORE_KCAL	-4.213243	-
DOCK_SCORE_KCAL	-5.728148	-
DOCK_SCORE_KCAL	-5.747638	-
DOCK_SCORE_KCAL	-4.198841	-
DOCK_SCORE_KCAL	-4.883398	-
DOCK_SCORE_KCAL	-3.068502	-
DOCK_SCORE_KCAL	-6.952974	-
DOCK_SCORE_NORM	-0.524353	-
DOCK_SCORE_NORM	-0.608274	-
DOCK_SCORE_NORM	-0.826986	-
DOCK_SCORE_NORM	-0.829801	-
DOCK_SCORE_NORM	-0.606196	-
DOCK_SCORE_NORM	-0.705029	-
DOCK_SCORE_NORM	-0.443006	-
DOCK_SCORE_NORM	-1.003820	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.928178	-
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_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.032006	-
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_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_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_SOURCE_FILE	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T18_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T22_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C18H14F2N6O2S	-
DOCK_SOURCE_FORMULA	C18H14F2N6O2S	-
DOCK_SOURCE_FORMULA	C18H14F2N6O2S	-
DOCK_SOURCE_FORMULA	C18H14F2N6O2S	-
DOCK_SOURCE_FORMULA	C18H14F2N6O2S	-
DOCK_SOURCE_FORMULA	C18H14F2N6O2S	-
DOCK_SOURCE_FORMULA	C18H14F2N6O2S	-
DOCK_SOURCE_FORMULA	C18H14F2N6O2S	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_LOGP	3.521800	-
DOCK_SOURCE_LOGP	3.521800	-
DOCK_SOURCE_LOGP	3.521800	-
DOCK_SOURCE_LOGP	3.521800	-
DOCK_SOURCE_LOGP	3.521800	-
DOCK_SOURCE_LOGP	3.521800	-
DOCK_SOURCE_LOGP	3.521800	-
DOCK_SOURCE_LOGP	3.521800	-
DOCK_SOURCE_MW	416.413000	-
DOCK_SOURCE_MW	416.413000	-
DOCK_SOURCE_MW	416.413000	-
DOCK_SOURCE_MW	416.413000	-
DOCK_SOURCE_MW	416.413000	-
DOCK_SOURCE_MW	416.413000	-
DOCK_SOURCE_MW	416.413000	-
DOCK_SOURCE_MW	416.413000	-
DOCK_SOURCE_NAME	KB_HAT_138	-
DOCK_SOURCE_NAME	KB_HAT_138	-
DOCK_SOURCE_NAME	KB_HAT_138	-
DOCK_SOURCE_NAME	KB_HAT_138	-
DOCK_SOURCE_NAME	KB_HAT_138	-
DOCK_SOURCE_NAME	KB_HAT_138	-
DOCK_SOURCE_NAME	KB_HAT_138	-
DOCK_SOURCE_NAME	KB_HAT_138	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	112.660000	-
DOCK_SOURCE_TPSA	112.660000	-
DOCK_SOURCE_TPSA	112.660000	-
DOCK_SOURCE_TPSA	112.660000	-
DOCK_SOURCE_TPSA	112.660000	-
DOCK_SOURCE_TPSA	112.660000	-
DOCK_SOURCE_TPSA	112.660000	-
DOCK_SOURCE_TPSA	112.660000	-
DOCK_STRAIN_DELTA	40.391528	-
DOCK_STRAIN_DELTA	35.311095	-
DOCK_STRAIN_DELTA	34.242053	-
DOCK_STRAIN_DELTA	24.270214	-
DOCK_STRAIN_DELTA	32.891683	-
DOCK_STRAIN_DELTA	19.143607	-
DOCK_STRAIN_DELTA	24.681567	-
DOCK_STRAIN_DELTA	22.828533	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T01	-
DOCK_TARGET	T06	-
DOCK_TARGET	T07	-
DOCK_TARGET	T09	-
DOCK_TARGET	T10	-
DOCK_TARGET	T18	-
DOCK_TARGET	T20	-
DOCK_TARGET	T22	-
EXACT_MASS	416.0867011279999	Da
FORMULA	C18H14F2N6O2S	-
HBA	7	-
HBD	3	-
LOGP	3.5218000000000016	-
MOL_WEIGHT	416.4130000000001	g/mol
QED_SCORE	0.4562025557074204	-
ROTATABLE_BONDS	5	-
TPSA	112.66	A^2

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
T20	T20	selection_import_t20	1	3.156262945020302	-12.8472	-	-	-	Best pose

T20 — T20 1 poses · report selection_import_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
133	3.156262945020302	-0.667012	-12.8472	4	11	-	-	-	-	-	-	no	geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 24.7	Open pose

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

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

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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Edit compound

KB_HAT_138

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Docking across targets

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer