Compound detail

SMILES: O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12

Formula: C24H17N5OS3 | MW: 487.6350000000002

LogP: 5.569800000000003 | TPSA: 65.08

HBA/HBD: 7/- | RotB: 6

InChIKey: JOXOOTKMEMJWMA-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 ×5 H-bond acceptor O Gatekeeper aromatic ×2

Functional group

Sulfide

Ring system

Benzene ×2 Pyrimidine Thiophene Benzothiazole Thiazole

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.794756	-
DOCK_BASE_INTER_RANK	-0.911895	-
DOCK_BASE_INTER_RANK	-0.916895	-
DOCK_BASE_INTER_RANK	-0.808344	-
DOCK_BASE_INTER_RANK	-0.716776	-
DOCK_BASE_INTER_RANK	-0.748881	-
DOCK_BASE_INTER_RANK	-1.066400	-
DOCK_BASE_INTER_RANK	-0.743852	-
DOCK_BASE_INTER_RANK	-0.968638	-
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	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	23.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	22.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	21	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	0.256929	-
DOCK_FINAL_RANK	0.689964	-
DOCK_FINAL_RANK	3.860076	-
DOCK_FINAL_RANK	0.774399	-
DOCK_FINAL_RANK	2.461459	-
DOCK_FINAL_RANK	1.684180	-
DOCK_FINAL_RANK	1.847675	-
DOCK_FINAL_RANK	2.342976	-
DOCK_FINAL_RANK	3.908764	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA24	1	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ALA70	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN126	1	-
DOCK_IFP::A:ASN41	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP129	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:ASP68	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY66	1	-
DOCK_IFP::A:GLY71	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU130	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU39	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS127	1	-
DOCK_IFP::A:LYS159	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE38	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:SER227	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR54	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR69	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR283	1	-
DOCK_IFP::A:TYR69	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL228	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ARG97	1	-
DOCK_IFP::B:ASN208	1	-
DOCK_IFP::B:ASN245	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS57	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:PRO88	1	-
DOCK_IFP::B:SER43	1	-
DOCK_IFP::B:SER44	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:THR54	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::B:VAL87	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IFP::C:ALA363	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ASP327	1	-
DOCK_IFP::C:CYS52	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:GLN439	1	-
DOCK_IFP::C:GLY56	1	-
DOCK_IFP::C:ILE199	1	-
DOCK_IFP::C:LEU334	1	-
DOCK_IFP::C:LYS60	1	-
DOCK_IFP::C:MET333	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE182	1	-
DOCK_IFP::C:PHE203	1	-
DOCK_IFP::C:PHE367	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:SER14	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:ARG287	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.696421	-
DOCK_MAX_CLASH_OVERLAP	0.696386	-
DOCK_MAX_CLASH_OVERLAP	0.696374	-
DOCK_MAX_CLASH_OVERLAP	0.696442	-
DOCK_MAX_CLASH_OVERLAP	0.696423	-
DOCK_MAX_CLASH_OVERLAP	0.696430	-
DOCK_MAX_CLASH_OVERLAP	0.696409	-
DOCK_MAX_CLASH_OVERLAP	0.696417	-
DOCK_MAX_CLASH_OVERLAP	0.696438	-
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	0.232918	-
DOCK_PRE_RANK	0.666049	-
DOCK_PRE_RANK	3.814917	-
DOCK_PRE_RANK	0.757111	-
DOCK_PRE_RANK	2.425669	-
DOCK_PRE_RANK	1.655639	-
DOCK_PRE_RANK	1.829677	-
DOCK_PRE_RANK	2.316387	-
DOCK_PRE_RANK	3.882820	-
DOCK_PRIMARY_POSE_ID	585	-
DOCK_PRIMARY_POSE_ID	1935	-
DOCK_PRIMARY_POSE_ID	3269	-
DOCK_PRIMARY_POSE_ID	5988	-
DOCK_PRIMARY_POSE_ID	10089	-
DOCK_PRIMARY_POSE_ID	10752	-
DOCK_PRIMARY_POSE_ID	12767	-
DOCK_PRIMARY_POSE_ID	14151	-
DOCK_PRIMARY_POSE_ID	14826	-
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_t01	-
DOCK_REPORT_ID	selection_import_t03	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR54;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER227;A:TYR194;A:TYR283;A:VAL228;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	B:ARG97;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR54;B:VAL87	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA67;A:ALA90;A:ARG74;A:ASN91;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88	-
DOCK_RESIDUE_CONTACTS	C:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLN439;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER14;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:CYS69;B:GLY70;B:HIS11;B:PRO12;B:SER43;B:SER71;B:TYR46	-
DOCK_RESIDUE_CONTACTS	A:ALA24;A:ALA40;A:ALA70;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER27;A:SER28;A:THR44;A:THR69	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12	-
DOCK_SCORE	-22.375500	-
DOCK_SCORE	-24.831100	-
DOCK_SCORE	-22.086900	-
DOCK_SCORE	-21.739400	-
DOCK_SCORE	-18.816600	-
DOCK_SCORE	-14.680900	-
DOCK_SCORE	-31.606600	-
DOCK_SCORE	-21.156300	-
DOCK_SCORE	-28.078100	-
DOCK_SCORE_INTER	-26.226900	-
DOCK_SCORE_INTER	-30.092600	-
DOCK_SCORE_INTER	-30.257500	-
DOCK_SCORE_INTER	-26.675400	-
DOCK_SCORE_INTER	-23.653600	-
DOCK_SCORE_INTER	-24.713100	-
DOCK_SCORE_INTER	-35.191200	-
DOCK_SCORE_INTER	-24.547100	-
DOCK_SCORE_INTER	-31.965000	-
DOCK_SCORE_INTER_KCAL	-6.264190	-
DOCK_SCORE_INTER_KCAL	-7.187497	-
DOCK_SCORE_INTER_KCAL	-7.226883	-
DOCK_SCORE_INTER_KCAL	-6.371313	-
DOCK_SCORE_INTER_KCAL	-5.649568	-
DOCK_SCORE_INTER_KCAL	-5.902625	-
DOCK_SCORE_INTER_KCAL	-8.405277	-
DOCK_SCORE_INTER_KCAL	-5.862977	-
DOCK_SCORE_INTER_KCAL	-7.634712	-
DOCK_SCORE_INTER_NORM	-0.794756	-
DOCK_SCORE_INTER_NORM	-0.911895	-
DOCK_SCORE_INTER_NORM	-0.916895	-
DOCK_SCORE_INTER_NORM	-0.808344	-
DOCK_SCORE_INTER_NORM	-0.716776	-
DOCK_SCORE_INTER_NORM	-0.748881	-
DOCK_SCORE_INTER_NORM	-1.066400	-
DOCK_SCORE_INTER_NORM	-0.743852	-
DOCK_SCORE_INTER_NORM	-0.968638	-
DOCK_SCORE_INTRA	3.851470	-
DOCK_SCORE_INTRA	5.261430	-
DOCK_SCORE_INTRA	8.170650	-
DOCK_SCORE_INTRA	4.935930	-
DOCK_SCORE_INTRA	4.837030	-
DOCK_SCORE_INTRA	10.030400	-
DOCK_SCORE_INTRA	3.584680	-
DOCK_SCORE_INTRA	3.390770	-
DOCK_SCORE_INTRA	3.886930	-
DOCK_SCORE_INTRA_KCAL	0.919908	-
DOCK_SCORE_INTRA_KCAL	1.256672	-
DOCK_SCORE_INTRA_KCAL	1.951527	-
DOCK_SCORE_INTRA_KCAL	1.178927	-
DOCK_SCORE_INTRA_KCAL	1.155305	-
DOCK_SCORE_INTRA_KCAL	2.395721	-
DOCK_SCORE_INTRA_KCAL	0.856186	-
DOCK_SCORE_INTRA_KCAL	0.809872	-
DOCK_SCORE_INTRA_KCAL	0.928378	-
DOCK_SCORE_INTRA_NORM	0.116711	-
DOCK_SCORE_INTRA_NORM	0.159437	-
DOCK_SCORE_INTRA_NORM	0.247595	-
DOCK_SCORE_INTRA_NORM	0.149574	-
DOCK_SCORE_INTRA_NORM	0.146577	-
DOCK_SCORE_INTRA_NORM	0.303951	-
DOCK_SCORE_INTRA_NORM	0.108627	-
DOCK_SCORE_INTRA_NORM	0.102750	-
DOCK_SCORE_INTRA_NORM	0.117786	-
DOCK_SCORE_KCAL	-5.344299	-
DOCK_SCORE_KCAL	-5.930809	-
DOCK_SCORE_KCAL	-5.275368	-
DOCK_SCORE_KCAL	-5.192369	-
DOCK_SCORE_KCAL	-4.494270	-
DOCK_SCORE_KCAL	-3.506474	-
DOCK_SCORE_KCAL	-7.549110	-
DOCK_SCORE_KCAL	-5.053098	-
DOCK_SCORE_KCAL	-6.706342	-
DOCK_SCORE_NORM	-0.678044	-
DOCK_SCORE_NORM	-0.752458	-
DOCK_SCORE_NORM	-0.669299	-
DOCK_SCORE_NORM	-0.658771	-
DOCK_SCORE_NORM	-0.570199	-
DOCK_SCORE_NORM	-0.444875	-
DOCK_SCORE_NORM	-0.957774	-
DOCK_SCORE_NORM	-0.641101	-
DOCK_SCORE_NORM	-0.850852	-
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	0.001829	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000055	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_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	C24H17N5OS3	-
DOCK_SOURCE_FORMULA	C24H17N5OS3	-
DOCK_SOURCE_FORMULA	C24H17N5OS3	-
DOCK_SOURCE_FORMULA	C24H17N5OS3	-
DOCK_SOURCE_FORMULA	C24H17N5OS3	-
DOCK_SOURCE_FORMULA	C24H17N5OS3	-
DOCK_SOURCE_FORMULA	C24H17N5OS3	-
DOCK_SOURCE_FORMULA	C24H17N5OS3	-
DOCK_SOURCE_FORMULA	C24H17N5OS3	-
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_HBA	7.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_LOGP	5.569800	-
DOCK_SOURCE_LOGP	5.569800	-
DOCK_SOURCE_LOGP	5.569800	-
DOCK_SOURCE_LOGP	5.569800	-
DOCK_SOURCE_LOGP	5.569800	-
DOCK_SOURCE_LOGP	5.569800	-
DOCK_SOURCE_LOGP	5.569800	-
DOCK_SOURCE_LOGP	5.569800	-
DOCK_SOURCE_LOGP	5.569800	-
DOCK_SOURCE_MW	487.635000	-
DOCK_SOURCE_MW	487.635000	-
DOCK_SOURCE_MW	487.635000	-
DOCK_SOURCE_MW	487.635000	-
DOCK_SOURCE_MW	487.635000	-
DOCK_SOURCE_MW	487.635000	-
DOCK_SOURCE_MW	487.635000	-
DOCK_SOURCE_MW	487.635000	-
DOCK_SOURCE_MW	487.635000	-
DOCK_SOURCE_NAME	Z14342059	-
DOCK_SOURCE_NAME	Z14342059	-
DOCK_SOURCE_NAME	Z14342059	-
DOCK_SOURCE_NAME	Z14342059	-
DOCK_SOURCE_NAME	Z14342059	-
DOCK_SOURCE_NAME	Z14342059	-
DOCK_SOURCE_NAME	Z14342059	-
DOCK_SOURCE_NAME	Z14342059	-
DOCK_SOURCE_NAME	Z14342059	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_TPSA	65.080000	-
DOCK_SOURCE_TPSA	65.080000	-
DOCK_SOURCE_TPSA	65.080000	-
DOCK_SOURCE_TPSA	65.080000	-
DOCK_SOURCE_TPSA	65.080000	-
DOCK_SOURCE_TPSA	65.080000	-
DOCK_SOURCE_TPSA	65.080000	-
DOCK_SOURCE_TPSA	65.080000	-
DOCK_SOURCE_TPSA	65.080000	-
DOCK_STRAIN_DELTA	19.266243	-
DOCK_STRAIN_DELTA	19.191409	-
DOCK_STRAIN_DELTA	32.336520	-
DOCK_STRAIN_DELTA	13.389398	-
DOCK_STRAIN_DELTA	27.170166	-
DOCK_STRAIN_DELTA	22.565339	-
DOCK_STRAIN_DELTA	14.087685	-
DOCK_STRAIN_DELTA	21.192826	-
DOCK_STRAIN_DELTA	20.723472	-
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_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T01	-
DOCK_TARGET	T03	-
DOCK_TARGET	T05	-
DOCK_TARGET	T09	-
DOCK_TARGET	T15	-
DOCK_TARGET	T16	-
DOCK_TARGET	T19	-
DOCK_TARGET	T21	-
DOCK_TARGET	T22	-
EXACT_MASS	487.05952316400004	Da
FORMULA	C24H17N5OS3	-
HBA	7	-
HBD	0	-
LOGP	5.569800000000003	-
MOL_WEIGHT	487.6350000000002	g/mol
QED_SCORE	0.287472720026762	-
ROTATABLE_BONDS	6	-
TPSA	65.08	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
T05	T05	selection_import_t05	1	3.860075508321798	-22.0869	-	-	-	Best pose

T05 — T05 1 poses · report selection_import_t05

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
559	3.860075508321798	-0.916895	-22.0869	8	13	-	-	-	-	-	-	no	geometry warning; 12 clashes; 2 protein clashes; 3 cofactor-context clashes; high strain Δ 32.3	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

Z14342059

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