Compound detail

SMILES: Cc1ccc(-c2csc3nnc(SC/C(O)=N/c4nsc(-c5ccccc5)n4)n23)cc1

Formula: C21H16N6OS3 | MW: 464.6010000000001

LogP: 5.665020000000004 | TPSA: 88.56

HBA/HBD: 8/1 | RotB: 6

InChIKey: RQCMBGOLKWZWSI-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×6 H-bond donor Gatekeeper aromatic ×2 Metal chelator

Functional group

Sulfide Imine

Ring system

Benzene ×2 Thiazole

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.865717	-
DOCK_BASE_INTER_RANK	-1.050160	-
DOCK_BASE_INTER_RANK	-0.777983	-
DOCK_BASE_INTER_RANK	-0.939961	-
DOCK_BASE_INTER_RANK	-0.715929	-
DOCK_BASE_INTER_RANK	-0.697704	-
DOCK_BASE_INTER_RANK	-0.842731	-
DOCK_BASE_INTER_RANK	-1.163210	-
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	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	21	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	0.794848	-
DOCK_FINAL_RANK	2.234313	-
DOCK_FINAL_RANK	5.460639	-
DOCK_FINAL_RANK	4.015051	-
DOCK_FINAL_RANK	2.840651	-
DOCK_FINAL_RANK	3.406317	-
DOCK_FINAL_RANK	2.113441	-
DOCK_FINAL_RANK	4.212330	-
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:ALA15	1	-
DOCK_IFP::A:ALA158	1	-
DOCK_IFP::A:ALA24	1	-
DOCK_IFP::A:ALA284	1	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ALA96	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:ARG228	1	-
DOCK_IFP::A:ARG287	1	-
DOCK_IFP::A:ARG331	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASN103	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:ASP330	1	-
DOCK_IFP::A:ASP44	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLU43	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY71	1	-
DOCK_IFP::A:GLY73	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:HIS428	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:ILE378	1	-
DOCK_IFP::A:LEU130	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS127	1	-
DOCK_IFP::A:LYS13	1	-
DOCK_IFP::A:LYS159	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:LYS410	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET101	1	-
DOCK_IFP::A:MET333	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET98	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE38	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:THR69	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:TYR94	1	-
DOCK_IFP::A:TYR97	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG116	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY70	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:ILE76	1	-
DOCK_IFP::B:SER43	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::B:TYR49	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	0.612040	-
DOCK_MAX_CLASH_OVERLAP	0.695954	-
DOCK_MAX_CLASH_OVERLAP	0.681287	-
DOCK_MAX_CLASH_OVERLAP	0.668745	-
DOCK_MAX_CLASH_OVERLAP	0.698375	-
DOCK_MAX_CLASH_OVERLAP	0.638122	-
DOCK_MAX_CLASH_OVERLAP	0.611986	-
DOCK_MAX_CLASH_OVERLAP	0.612152	-
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	0.745542	-
DOCK_PRE_RANK	2.199029	-
DOCK_PRE_RANK	5.407229	-
DOCK_PRE_RANK	3.961393	-
DOCK_PRE_RANK	2.788322	-
DOCK_PRE_RANK	3.367544	-
DOCK_PRE_RANK	2.066034	-
DOCK_PRE_RANK	4.182624	-
DOCK_PRIMARY_POSE_ID	1800	-
DOCK_PRIMARY_POSE_ID	5157	-
DOCK_PRIMARY_POSE_ID	6485	-
DOCK_PRIMARY_POSE_ID	7846	-
DOCK_PRIMARY_POSE_ID	11306	-
DOCK_PRIMARY_POSE_ID	13300	-
DOCK_PRIMARY_POSE_ID	13991	-
DOCK_PRIMARY_POSE_ID	14651	-
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_t03	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG97;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:VAL206;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASP13;A:ASP44;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;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:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA284;A:ARG228;A:ARG287;A:ARG331;A:ASP330;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:ILE378;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU467;A:LEU399;A:LYS410;A:MET400;A:PHE396;A:PRO398;A:SER395;A:SER464;A:THR397;A:THR463	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:SER43;B:SER71;B:TYR46	-
DOCK_RESIDUE_CONTACTS	A:ALA158;A:ALA24;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER27;A:SER28;A:THR44;A:THR69	-
DOCK_SCAFFOLD	C(CSc1nnc2scc(-c3ccccc3)n12)=Nc1nsc(-c2ccccc2)n1	-
DOCK_SCAFFOLD	O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccccc2)n1	-
DOCK_SCAFFOLD	C(CSc1nnc2scc(-c3ccccc3)n12)=Nc1nsc(-c2ccccc2)n1	-
DOCK_SCAFFOLD	C(CSc1nnc2scc(-c3ccccc3)n12)=Nc1nsc(-c2ccccc2)n1	-
DOCK_SCAFFOLD	C(CSc1nnc2scc(-c3ccccc3)n12)=Nc1nsc(-c2ccccc2)n1	-
DOCK_SCAFFOLD	C(CSc1nnc2scc(-c3ccccc3)n12)=Nc1nsc(-c2ccccc2)n1	-
DOCK_SCAFFOLD	C(CSc1nnc2scc(-c3ccccc3)n12)=Nc1nsc(-c2ccccc2)n1	-
DOCK_SCAFFOLD	O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccccc2)n1	-
DOCK_SCORE	-26.507700	-
DOCK_SCORE	-31.764400	-
DOCK_SCORE	-27.498700	-
DOCK_SCORE	-29.280200	-
DOCK_SCORE	-21.161200	-
DOCK_SCORE	-23.197100	-
DOCK_SCORE	-25.696400	-
DOCK_SCORE	-34.690800	-
DOCK_SCORE_INTER	-26.837200	-
DOCK_SCORE_INTER	-32.554900	-
DOCK_SCORE_INTER	-24.117500	-
DOCK_SCORE_INTER	-29.138800	-
DOCK_SCORE_INTER	-22.193800	-
DOCK_SCORE_INTER	-21.628800	-
DOCK_SCORE_INTER	-26.124700	-
DOCK_SCORE_INTER	-36.059600	-
DOCK_SCORE_INTER_KCAL	-6.409958	-
DOCK_SCORE_INTER_KCAL	-7.775608	-
DOCK_SCORE_INTER_KCAL	-5.760368	-
DOCK_SCORE_INTER_KCAL	-6.959686	-
DOCK_SCORE_INTER_KCAL	-5.300900	-
DOCK_SCORE_INTER_KCAL	-5.165952	-
DOCK_SCORE_INTER_KCAL	-6.239780	-
DOCK_SCORE_INTER_KCAL	-8.612691	-
DOCK_SCORE_INTER_NORM	-0.865717	-
DOCK_SCORE_INTER_NORM	-1.050160	-
DOCK_SCORE_INTER_NORM	-0.777983	-
DOCK_SCORE_INTER_NORM	-0.939961	-
DOCK_SCORE_INTER_NORM	-0.715929	-
DOCK_SCORE_INTER_NORM	-0.697704	-
DOCK_SCORE_INTER_NORM	-0.842731	-
DOCK_SCORE_INTER_NORM	-1.163210	-
DOCK_SCORE_INTRA	0.329484	-
DOCK_SCORE_INTRA	0.517643	-
DOCK_SCORE_INTRA	-3.381170	-
DOCK_SCORE_INTRA	-0.141381	-
DOCK_SCORE_INTRA	1.032550	-
DOCK_SCORE_INTRA	-1.580530	-
DOCK_SCORE_INTRA	0.427626	-
DOCK_SCORE_INTRA	1.368840	-
DOCK_SCORE_INTRA_KCAL	0.078696	-
DOCK_SCORE_INTRA_KCAL	0.123637	-
DOCK_SCORE_INTRA_KCAL	-0.807579	-
DOCK_SCORE_INTRA_KCAL	-0.033768	-
DOCK_SCORE_INTRA_KCAL	0.246620	-
DOCK_SCORE_INTRA_KCAL	-0.377503	-
DOCK_SCORE_INTRA_KCAL	0.102137	-
DOCK_SCORE_INTRA_KCAL	0.326942	-
DOCK_SCORE_INTRA_NORM	0.010629	-
DOCK_SCORE_INTRA_NORM	0.016698	-
DOCK_SCORE_INTRA_NORM	-0.109070	-
DOCK_SCORE_INTRA_NORM	-0.004561	-
DOCK_SCORE_INTRA_NORM	0.033308	-
DOCK_SCORE_INTRA_NORM	-0.050985	-
DOCK_SCORE_INTRA_NORM	0.013794	-
DOCK_SCORE_INTRA_NORM	0.044156	-
DOCK_SCORE_KCAL	-6.331258	-
DOCK_SCORE_KCAL	-7.586800	-
DOCK_SCORE_KCAL	-6.567955	-
DOCK_SCORE_KCAL	-6.993459	-
DOCK_SCORE_KCAL	-5.054268	-
DOCK_SCORE_KCAL	-5.540535	-
DOCK_SCORE_KCAL	-6.137482	-
DOCK_SCORE_KCAL	-8.285759	-
DOCK_SCORE_NORM	-0.855088	-
DOCK_SCORE_NORM	-1.024660	-
DOCK_SCORE_NORM	-0.887053	-
DOCK_SCORE_NORM	-0.944522	-
DOCK_SCORE_NORM	-0.682621	-
DOCK_SCORE_NORM	-0.748293	-
DOCK_SCORE_NORM	-0.828917	-
DOCK_SCORE_NORM	-1.119060	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.272892	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.012277	-
DOCK_SCORE_RESTR	0.000590	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.008803	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000396	-
DOCK_SCORE_RESTR_NORM	0.000019	-
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	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T12_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T22_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C21H16N6OS3	-
DOCK_SOURCE_FORMULA	C21H16N6OS3	-
DOCK_SOURCE_FORMULA	C21H16N6OS3	-
DOCK_SOURCE_FORMULA	C21H16N6OS3	-
DOCK_SOURCE_FORMULA	C21H16N6OS3	-
DOCK_SOURCE_FORMULA	C21H16N6OS3	-
DOCK_SOURCE_FORMULA	C21H16N6OS3	-
DOCK_SOURCE_FORMULA	C21H16N6OS3	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_LOGP	5.665020	-
DOCK_SOURCE_LOGP	5.015520	-
DOCK_SOURCE_LOGP	5.665020	-
DOCK_SOURCE_LOGP	5.665020	-
DOCK_SOURCE_LOGP	5.665020	-
DOCK_SOURCE_LOGP	5.665020	-
DOCK_SOURCE_LOGP	5.665020	-
DOCK_SOURCE_LOGP	5.015520	-
DOCK_SOURCE_MW	464.601000	-
DOCK_SOURCE_MW	464.601000	-
DOCK_SOURCE_MW	464.601000	-
DOCK_SOURCE_MW	464.601000	-
DOCK_SOURCE_MW	464.601000	-
DOCK_SOURCE_MW	464.601000	-
DOCK_SOURCE_MW	464.601000	-
DOCK_SOURCE_MW	464.601000	-
DOCK_SOURCE_NAME	Z275022778	-
DOCK_SOURCE_NAME	Z275022778	-
DOCK_SOURCE_NAME	Z275022778	-
DOCK_SOURCE_NAME	Z275022778	-
DOCK_SOURCE_NAME	Z275022778	-
DOCK_SOURCE_NAME	Z275022778	-
DOCK_SOURCE_NAME	Z275022778	-
DOCK_SOURCE_NAME	Z275022778	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	88.560000	-
DOCK_SOURCE_TPSA	85.070000	-
DOCK_SOURCE_TPSA	88.560000	-
DOCK_SOURCE_TPSA	88.560000	-
DOCK_SOURCE_TPSA	88.560000	-
DOCK_SOURCE_TPSA	88.560000	-
DOCK_SOURCE_TPSA	88.560000	-
DOCK_SOURCE_TPSA	85.070000	-
DOCK_STRAIN_DELTA	34.432369	-
DOCK_STRAIN_DELTA	26.869569	-
DOCK_STRAIN_DELTA	36.419279	-
DOCK_STRAIN_DELTA	36.536739	-
DOCK_STRAIN_DELTA	35.903313	-
DOCK_STRAIN_DELTA	28.893062	-
DOCK_STRAIN_DELTA	33.484470	-
DOCK_STRAIN_DELTA	23.353908	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
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_TARGET	T03	-
DOCK_TARGET	T08	-
DOCK_TARGET	T10	-
DOCK_TARGET	T12	-
DOCK_TARGET	T17	-
DOCK_TARGET	T20	-
DOCK_TARGET	T21	-
DOCK_TARGET	T22	-
EXACT_MASS	464.05477213200004	Da
FORMULA	C21H16N6OS3	-
HBA	8	-
HBD	1	-
LOGP	5.665020000000004	-
MOL_WEIGHT	464.6010000000001	g/mol
QED_SCORE	0.19798252309419087	-
ROTATABLE_BONDS	6	-
TPSA	88.56	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
T12	T12	selection_import_t12	1	4.01505079065604	-29.2802	-	-	-	Best pose

T12 — T12 1 poses · report selection_import_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
394	4.01505079065604	-0.939961	-29.2802	7	18	-	-	-	-	-	-	no	geometry warning; 8 clashes; 2 protein clashes; high strain Δ 36.5	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

Z275022778

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