Compound detail

SMILES: O/C(CSc1nnc2scc(-c3ccccc3)n12)=N\c1nsc(-c2ccccc2)n1

Formula: C20H14N6OS3 | MW: 450.5740000000001

LogP: 5.356600000000003 | TPSA: 88.56

HBA/HBD: 8/1 | RotB: 6

InChIKey: RLPPDVJOSGSWOJ-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern Sulfide Clear highlight

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	-0.975688	-
DOCK_BASE_INTER_RANK	-0.943264	-
DOCK_BASE_INTER_RANK	-1.008630	-
DOCK_BASE_INTER_RANK	-0.826602	-
DOCK_BASE_INTER_RANK	-0.916897	-
DOCK_BASE_INTER_RANK	-0.924051	-
DOCK_BASE_INTER_RANK	-0.826777	-
DOCK_BASE_INTER_RANK	-0.721821	-
DOCK_BASE_INTER_RANK	-1.092820	-
DOCK_BASE_INTER_RANK	-0.814362	-
DOCK_BASE_INTER_RANK	-0.926403	-
DOCK_BASE_INTER_RANK	-1.054220	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	22.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	21	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	3.895572	-
DOCK_FINAL_RANK	0.395861	-
DOCK_FINAL_RANK	-0.016781	-
DOCK_FINAL_RANK	3.019766	-
DOCK_FINAL_RANK	3.446165	-
DOCK_FINAL_RANK	2.843629	-
DOCK_FINAL_RANK	1.473493	-
DOCK_FINAL_RANK	3.832041	-
DOCK_FINAL_RANK	1.578197	-
DOCK_FINAL_RANK	3.527400	-
DOCK_FINAL_RANK	1.943848	-
DOCK_FINAL_RANK	3.553698	-
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_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_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_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA158	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA24	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG100	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:ARG154	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ARG74	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:ASN91	1	-
DOCK_IFP::A:ASP129	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLN220	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLN56	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY393	1	-
DOCK_IFP::A:GLY66	1	-
DOCK_IFP::A:GLY71	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:LEU130	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS127	1	-
DOCK_IFP::A:LYS159	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:LYS407	1	-
DOCK_IFP::A:LYS410	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS93	1	-
DOCK_IFP::A:MET101	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET169	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:MET98	1	-
DOCK_IFP::A:NAP301	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:PHE38	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO462	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:THR69	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP49	1	-
DOCK_IFP::A:TRP92	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR283	1	-
DOCK_IFP::A:TYR331	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR69	1	-
DOCK_IFP::A:TYR94	1	-
DOCK_IFP::A:TYR97	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL392	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::A:VAL88	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:PRO12	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_IFP::C:ALA363	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ASP327	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:GLU202	1	-
DOCK_IFP::C:GLY56	1	-
DOCK_IFP::C:ILE199	1	-
DOCK_IFP::C:ILE438	1	-
DOCK_IFP::C:LEU334	1	-
DOCK_IFP::C:LYS60	1	-
DOCK_IFP::C:MET333	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE367	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:PRO435	1	-
DOCK_IFP::C:SER162	1	-
DOCK_IFP::C:SER178	1	-
DOCK_IFP::C:SER364	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:VAL55	1	-
DOCK_IFP::D:ALA288	1	-
DOCK_IFP::D:ARG287	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_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	0.618166	-
DOCK_MAX_CLASH_OVERLAP	0.618052	-
DOCK_MAX_CLASH_OVERLAP	0.744610	-
DOCK_MAX_CLASH_OVERLAP	0.622024	-
DOCK_MAX_CLASH_OVERLAP	0.694529	-
DOCK_MAX_CLASH_OVERLAP	0.616664	-
DOCK_MAX_CLASH_OVERLAP	0.618063	-
DOCK_MAX_CLASH_OVERLAP	0.627101	-
DOCK_MAX_CLASH_OVERLAP	0.692412	-
DOCK_MAX_CLASH_OVERLAP	0.616690	-
DOCK_MAX_CLASH_OVERLAP	0.616633	-
DOCK_MAX_CLASH_OVERLAP	0.618042	-
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_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	3.860412	-
DOCK_PRE_RANK	0.349913	-
DOCK_PRE_RANK	-0.049634	-
DOCK_PRE_RANK	2.993926	-
DOCK_PRE_RANK	3.386380	-
DOCK_PRE_RANK	2.824989	-
DOCK_PRE_RANK	1.435070	-
DOCK_PRE_RANK	3.783509	-
DOCK_PRE_RANK	1.551735	-
DOCK_PRE_RANK	3.502998	-
DOCK_PRE_RANK	1.908681	-
DOCK_PRE_RANK	3.514732	-
DOCK_PRIMARY_POSE_ID	3040	-
DOCK_PRIMARY_POSE_ID	3747	-
DOCK_PRIMARY_POSE_ID	4406	-
DOCK_PRIMARY_POSE_ID	7138	-
DOCK_PRIMARY_POSE_ID	7808	-
DOCK_PRIMARY_POSE_ID	8491	-
DOCK_PRIMARY_POSE_ID	10629	-
DOCK_PRIMARY_POSE_ID	11923	-
DOCK_PRIMARY_POSE_ID	12527	-
DOCK_PRIMARY_POSE_ID	13265	-
DOCK_PRIMARY_POSE_ID	13947	-
DOCK_PRIMARY_POSE_ID	14601	-
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_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:TYR283;A:VAL230;D:ALA288;D:ARG287	-
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:THR86;A:TRP49;A:TYR166;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;D:HIS267	-
DOCK_RESIDUE_CONTACTS	A:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:PHE189;A:PHE190;A:PHE74;A:VAL188;A:VAL221	-
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:ALA67;A:ARG154;A:ARG277;A:ASP332;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:LYS69;A:SER200;A:TYR331;A:TYR389;A:VAL392	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA67;A:ALA90;A:ARG74;A:ASN91;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:TYR69;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_RESIDUE_CONTACTS	C:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:ILE438;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:PRO435;C:SER162;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:LEU399;A:LYS407;A:LYS410;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER395;A:THR397;A:THR463	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER43;B:SER71;B:TYR46	-
DOCK_RESIDUE_CONTACTS	A:ALA158;A:ALA24;A:ASN126;A:ASN41;A:ASP129;A:GLN42;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	C(CSc1nnc2scc(-c3ccccc3)n12)=Nc1nsc(-c2ccccc2)n1	-
DOCK_SCAFFOLD	O=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	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	O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccccc2)n1	-
DOCK_SCAFFOLD	O=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_SCORE	-30.359800	-
DOCK_SCORE	-20.696100	-
DOCK_SCORE	-28.554900	-
DOCK_SCORE	-24.726500	-
DOCK_SCORE	-26.804700	-
DOCK_SCORE	-28.945400	-
DOCK_SCORE	-25.327300	-
DOCK_SCORE	-22.558600	-
DOCK_SCORE	-32.068300	-
DOCK_SCORE	-24.837100	-
DOCK_SCORE	-25.519200	-
DOCK_SCORE	-31.143600	-
DOCK_SCORE_INTER	-29.270600	-
DOCK_SCORE_INTER	-28.297900	-
DOCK_SCORE_INTER	-30.258800	-
DOCK_SCORE_INTER	-24.798100	-
DOCK_SCORE_INTER	-27.506900	-
DOCK_SCORE_INTER	-27.721500	-
DOCK_SCORE_INTER	-24.803300	-
DOCK_SCORE_INTER	-21.654600	-
DOCK_SCORE_INTER	-32.784700	-
DOCK_SCORE_INTER	-24.430900	-
DOCK_SCORE_INTER	-27.792100	-
DOCK_SCORE_INTER	-31.626700	-
DOCK_SCORE_INTER_KCAL	-6.991166	-
DOCK_SCORE_INTER_KCAL	-6.758840	-
DOCK_SCORE_INTER_KCAL	-7.227193	-
DOCK_SCORE_INTER_KCAL	-5.922927	-
DOCK_SCORE_INTER_KCAL	-6.569913	-
DOCK_SCORE_INTER_KCAL	-6.621169	-
DOCK_SCORE_INTER_KCAL	-5.924169	-
DOCK_SCORE_INTER_KCAL	-5.172115	-
DOCK_SCORE_INTER_KCAL	-7.830494	-
DOCK_SCORE_INTER_KCAL	-5.835223	-
DOCK_SCORE_INTER_KCAL	-6.638032	-
DOCK_SCORE_INTER_KCAL	-7.553911	-
DOCK_SCORE_INTER_NORM	-0.975688	-
DOCK_SCORE_INTER_NORM	-0.943264	-
DOCK_SCORE_INTER_NORM	-1.008630	-
DOCK_SCORE_INTER_NORM	-0.826602	-
DOCK_SCORE_INTER_NORM	-0.916897	-
DOCK_SCORE_INTER_NORM	-0.924051	-
DOCK_SCORE_INTER_NORM	-0.826777	-
DOCK_SCORE_INTER_NORM	-0.721821	-
DOCK_SCORE_INTER_NORM	-1.092820	-
DOCK_SCORE_INTER_NORM	-0.814362	-
DOCK_SCORE_INTER_NORM	-0.926403	-
DOCK_SCORE_INTER_NORM	-1.054220	-
DOCK_SCORE_INTRA	-1.089200	-
DOCK_SCORE_INTRA	7.601800	-
DOCK_SCORE_INTRA	1.703860	-
DOCK_SCORE_INTRA	0.071570	-
DOCK_SCORE_INTRA	0.702191	-
DOCK_SCORE_INTRA	-1.223910	-
DOCK_SCORE_INTRA	-0.523951	-
DOCK_SCORE_INTRA	-0.903952	-
DOCK_SCORE_INTRA	0.716359	-
DOCK_SCORE_INTRA	-0.406571	-
DOCK_SCORE_INTRA	2.272880	-
DOCK_SCORE_INTRA	0.483094	-
DOCK_SCORE_INTRA_KCAL	-0.260151	-
DOCK_SCORE_INTRA_KCAL	1.815660	-
DOCK_SCORE_INTRA_KCAL	0.406960	-
DOCK_SCORE_INTRA_KCAL	0.017094	-
DOCK_SCORE_INTRA_KCAL	0.167716	-
DOCK_SCORE_INTRA_KCAL	-0.292326	-
DOCK_SCORE_INTRA_KCAL	-0.125144	-
DOCK_SCORE_INTRA_KCAL	-0.215905	-
DOCK_SCORE_INTRA_KCAL	0.171099	-
DOCK_SCORE_INTRA_KCAL	-0.097108	-
DOCK_SCORE_INTRA_KCAL	0.542868	-
DOCK_SCORE_INTRA_KCAL	0.115385	-
DOCK_SCORE_INTRA_NORM	-0.036307	-
DOCK_SCORE_INTRA_NORM	0.253393	-
DOCK_SCORE_INTRA_NORM	0.056795	-
DOCK_SCORE_INTRA_NORM	0.002386	-
DOCK_SCORE_INTRA_NORM	0.023406	-
DOCK_SCORE_INTRA_NORM	-0.040797	-
DOCK_SCORE_INTRA_NORM	-0.017465	-
DOCK_SCORE_INTRA_NORM	-0.030132	-
DOCK_SCORE_INTRA_NORM	0.023879	-
DOCK_SCORE_INTRA_NORM	-0.013552	-
DOCK_SCORE_INTRA_NORM	0.075763	-
DOCK_SCORE_INTRA_NORM	0.016103	-
DOCK_SCORE_KCAL	-7.251317	-
DOCK_SCORE_KCAL	-4.943181	-
DOCK_SCORE_KCAL	-6.820224	-
DOCK_SCORE_KCAL	-5.905826	-
DOCK_SCORE_KCAL	-6.402195	-
DOCK_SCORE_KCAL	-6.913493	-
DOCK_SCORE_KCAL	-6.049324	-
DOCK_SCORE_KCAL	-5.388031	-
DOCK_SCORE_KCAL	-7.659385	-
DOCK_SCORE_KCAL	-5.932242	-
DOCK_SCORE_KCAL	-6.095159	-
DOCK_SCORE_KCAL	-7.438524	-
DOCK_SCORE_NORM	-1.011990	-
DOCK_SCORE_NORM	-0.689871	-
DOCK_SCORE_NORM	-0.951830	-
DOCK_SCORE_NORM	-0.824216	-
DOCK_SCORE_NORM	-0.893491	-
DOCK_SCORE_NORM	-0.964847	-
DOCK_SCORE_NORM	-0.844242	-
DOCK_SCORE_NORM	-0.751953	-
DOCK_SCORE_NORM	-1.068940	-
DOCK_SCORE_NORM	-0.827903	-
DOCK_SCORE_NORM	-0.850640	-
DOCK_SCORE_NORM	-1.038120	-
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	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000361	-
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	0.000000	-
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	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000012	-
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	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_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_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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T05_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	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T12_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T13_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T18_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_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	C20H14N6OS3	-
DOCK_SOURCE_FORMULA	C20H14N6OS3	-
DOCK_SOURCE_FORMULA	C20H14N6OS3	-
DOCK_SOURCE_FORMULA	C20H14N6OS3	-
DOCK_SOURCE_FORMULA	C20H14N6OS3	-
DOCK_SOURCE_FORMULA	C20H14N6OS3	-
DOCK_SOURCE_FORMULA	C20H14N6OS3	-
DOCK_SOURCE_FORMULA	C20H14N6OS3	-
DOCK_SOURCE_FORMULA	C20H14N6OS3	-
DOCK_SOURCE_FORMULA	C20H14N6OS3	-
DOCK_SOURCE_FORMULA	C20H14N6OS3	-
DOCK_SOURCE_FORMULA	C20H14N6OS3	-
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_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_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_LOGP	5.356600	-
DOCK_SOURCE_LOGP	5.356600	-
DOCK_SOURCE_LOGP	4.707100	-
DOCK_SOURCE_LOGP	4.707100	-
DOCK_SOURCE_LOGP	5.356600	-
DOCK_SOURCE_LOGP	4.707100	-
DOCK_SOURCE_LOGP	5.356600	-
DOCK_SOURCE_LOGP	5.356600	-
DOCK_SOURCE_LOGP	4.707100	-
DOCK_SOURCE_LOGP	4.707100	-
DOCK_SOURCE_LOGP	4.707100	-
DOCK_SOURCE_LOGP	5.356600	-
DOCK_SOURCE_MW	450.574000	-
DOCK_SOURCE_MW	450.574000	-
DOCK_SOURCE_MW	450.574000	-
DOCK_SOURCE_MW	450.574000	-
DOCK_SOURCE_MW	450.574000	-
DOCK_SOURCE_MW	450.574000	-
DOCK_SOURCE_MW	450.574000	-
DOCK_SOURCE_MW	450.574000	-
DOCK_SOURCE_MW	450.574000	-
DOCK_SOURCE_MW	450.574000	-
DOCK_SOURCE_MW	450.574000	-
DOCK_SOURCE_MW	450.574000	-
DOCK_SOURCE_NAME	Z275024592	-
DOCK_SOURCE_NAME	Z275024592	-
DOCK_SOURCE_NAME	Z275024592	-
DOCK_SOURCE_NAME	Z275024592	-
DOCK_SOURCE_NAME	Z275024592	-
DOCK_SOURCE_NAME	Z275024592	-
DOCK_SOURCE_NAME	Z275024592	-
DOCK_SOURCE_NAME	Z275024592	-
DOCK_SOURCE_NAME	Z275024592	-
DOCK_SOURCE_NAME	Z275024592	-
DOCK_SOURCE_NAME	Z275024592	-
DOCK_SOURCE_NAME	Z275024592	-
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_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	88.560000	-
DOCK_SOURCE_TPSA	85.070000	-
DOCK_SOURCE_TPSA	85.070000	-
DOCK_SOURCE_TPSA	88.560000	-
DOCK_SOURCE_TPSA	85.070000	-
DOCK_SOURCE_TPSA	88.560000	-
DOCK_SOURCE_TPSA	88.560000	-
DOCK_SOURCE_TPSA	85.070000	-
DOCK_SOURCE_TPSA	85.070000	-
DOCK_SOURCE_TPSA	85.070000	-
DOCK_SOURCE_TPSA	88.560000	-
DOCK_STRAIN_DELTA	26.795263	-
DOCK_STRAIN_DELTA	32.742979	-
DOCK_STRAIN_DELTA	25.384470	-
DOCK_STRAIN_DELTA	20.647106	-
DOCK_STRAIN_DELTA	39.368222	-
DOCK_STRAIN_DELTA	14.698748	-
DOCK_STRAIN_DELTA	28.695140	-
DOCK_STRAIN_DELTA	34.048260	-
DOCK_STRAIN_DELTA	21.100836	-
DOCK_STRAIN_DELTA	19.568274	-
DOCK_STRAIN_DELTA	26.799603	-
DOCK_STRAIN_DELTA	29.001687	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T05	-
DOCK_TARGET	T06	-
DOCK_TARGET	T07	-
DOCK_TARGET	T11	-
DOCK_TARGET	T12	-
DOCK_TARGET	T13	-
DOCK_TARGET	T16	-
DOCK_TARGET	T18	-
DOCK_TARGET	T19	-
DOCK_TARGET	T20	-
DOCK_TARGET	T21	-
DOCK_TARGET	T22	-
EXACT_MASS	450.0391220680001	Da
FORMULA	C20H14N6OS3	-
HBA	8	-
HBD	1	-
LOGP	5.356600000000003	-
MOL_WEIGHT	450.5740000000001	g/mol
QED_SCORE	0.21289887436678004	-
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
T19	T19	selection_import_t19	1	1.5781974143203685	-32.0683	-	-	-	Best pose

T19 — T19 1 poses · report selection_import_t19

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
326	1.5781974143203685	-1.09282	-32.0683	3	22	-	-	-	-	-	-	no	geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 21.1	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

Z275024592

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