Compound detail

SMILES: CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)c(O)c1

Formula: C20H18N4O3S3 | MW: 458.59000000000015

LogP: 4.5862000000000025 | TPSA: 101.13000000000001

HBA/HBD: 9/2 | RotB: 8

InChIKey: APBXJKZUYAAVJS-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

Catechol H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×2 PAINS — catechol

Functional group

Carbonyl Ketone Phenol ×2 Sulfide ×2

Ring system

Benzene ×2 Benzothiazole Thiazole

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.989236	-
DOCK_BASE_INTER_RANK	-0.986403	-
DOCK_BASE_INTER_RANK	-0.839972	-
DOCK_BASE_INTER_RANK	-0.974220	-
DOCK_BASE_INTER_RANK	-1.195330	-
DOCK_BASE_INTER_RANK	-0.894601	-
DOCK_BASE_INTER_RANK	-0.857475	-
DOCK_BASE_INTER_RANK	-0.833689	-
DOCK_BASE_INTER_RANK	-1.154430	-
DOCK_BASE_INTER_RANK	-0.944403	-
DOCK_BASE_INTER_RANK	-0.781192	-
DOCK_BASE_INTER_RANK	-0.896028	-
DOCK_BASE_INTER_RANK	-0.707052	-
DOCK_BASE_INTER_RANK	-0.659960	-
DOCK_BASE_INTER_RANK	-0.886151	-
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_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	9.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	0.457526	-
DOCK_FINAL_RANK	1.797347	-
DOCK_FINAL_RANK	0.327180	-
DOCK_FINAL_RANK	1.324762	-
DOCK_FINAL_RANK	-0.110564	-
DOCK_FINAL_RANK	1.568284	-
DOCK_FINAL_RANK	3.736159	-
DOCK_FINAL_RANK	3.960289	-
DOCK_FINAL_RANK	2.131309	-
DOCK_FINAL_RANK	3.228580	-
DOCK_FINAL_RANK	3.390642	-
DOCK_FINAL_RANK	2.992470	-
DOCK_FINAL_RANK	1.853222	-
DOCK_FINAL_RANK	2.433981	-
DOCK_FINAL_RANK	2.056146	-
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_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_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_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:ALA283	1	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ALA363	1	-
DOCK_IFP::A:ALA365	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:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG287	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG361	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP116	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP232	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP72	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLN220	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY112	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY393	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	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:HIS241	1	-
DOCK_IFP::A:HIS333	1	-
DOCK_IFP::A:HIS359	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS220	1	-
DOCK_IFP::A:LYS407	1	-
DOCK_IFP::A:LYS410	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:LYS90	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET169	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET333	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE238	1	-
DOCK_IFP::A:PHE284	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO26	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO275	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO93	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER112	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER75	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR117	1	-
DOCK_IFP::A:THR21	1	-
DOCK_IFP::A:THR285	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR360	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR71	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR114	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR278	1	-
DOCK_IFP::A:TYR331	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL335	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL366	1	-
DOCK_IFP::A:VAL392	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP10	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:GLY75	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:ILE73	1	-
DOCK_IFP::B:ILE76	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:MET75	1	-
DOCK_IFP::B:MET78	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:SER43	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::B:VAL87	1	-
DOCK_IFP::D:ARG287	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_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.624294	-
DOCK_MAX_CLASH_OVERLAP	0.624232	-
DOCK_MAX_CLASH_OVERLAP	0.624291	-
DOCK_MAX_CLASH_OVERLAP	0.624323	-
DOCK_MAX_CLASH_OVERLAP	0.624275	-
DOCK_MAX_CLASH_OVERLAP	0.624253	-
DOCK_MAX_CLASH_OVERLAP	0.624174	-
DOCK_MAX_CLASH_OVERLAP	0.624171	-
DOCK_MAX_CLASH_OVERLAP	0.624195	-
DOCK_MAX_CLASH_OVERLAP	0.624217	-
DOCK_MAX_CLASH_OVERLAP	0.624110	-
DOCK_MAX_CLASH_OVERLAP	0.624218	-
DOCK_MAX_CLASH_OVERLAP	0.624530	-
DOCK_MAX_CLASH_OVERLAP	0.624343	-
DOCK_MAX_CLASH_OVERLAP	0.624288	-
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_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	0.422372	-
DOCK_PRE_RANK	1.762172	-
DOCK_PRE_RANK	0.290817	-
DOCK_PRE_RANK	1.300902	-
DOCK_PRE_RANK	-0.164551	-
DOCK_PRE_RANK	1.531492	-
DOCK_PRE_RANK	3.710178	-
DOCK_PRE_RANK	3.925820	-
DOCK_PRE_RANK	2.095318	-
DOCK_PRE_RANK	3.187549	-
DOCK_PRE_RANK	3.337850	-
DOCK_PRE_RANK	2.933690	-
DOCK_PRE_RANK	1.819085	-
DOCK_PRE_RANK	2.406768	-
DOCK_PRE_RANK	2.019411	-
DOCK_PRIMARY_POSE_ID	1158	-
DOCK_PRIMARY_POSE_ID	1807	-
DOCK_PRIMARY_POSE_ID	2452	-
DOCK_PRIMARY_POSE_ID	3098	-
DOCK_PRIMARY_POSE_ID	4459	-
DOCK_PRIMARY_POSE_ID	5847	-
DOCK_PRIMARY_POSE_ID	6494	-
DOCK_PRIMARY_POSE_ID	7183	-
DOCK_PRIMARY_POSE_ID	7854	-
DOCK_PRIMARY_POSE_ID	8538	-
DOCK_PRIMARY_POSE_ID	9234	-
DOCK_PRIMARY_POSE_ID	11312	-
DOCK_PRIMARY_POSE_ID	11971	-
DOCK_PRIMARY_POSE_ID	13311	-
DOCK_PRIMARY_POSE_ID	14000	-
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_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t02	-
DOCK_REPORT_ID	selection_import_t03	-
DOCK_REPORT_ID	selection_import_t04	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:VAL156	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR114;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:TRP47;B:VAL156;B:VAL31;B:VAL49;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ASP72;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:SER75;A:THR71;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA67;A:ARG277;A:ASP332;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:HIS333;A:LYS69;A:PHE238;A:PRO275;A:SER200;A:TYR278;A:TYR331;A:TYR389;A:VAL392	-
DOCK_RESIDUE_CONTACTS	A:ALA283;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE284;A:PHE383;A:SER282;A:THR21;A:THR285;A:VAL335;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ALA363;A:ALA365;A:ARG287;A:ARG361;A:CYS375;A:GLY286;A:GLY376;A:HIS359;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362;A:VAL366	-
DOCK_RESIDUE_CONTACTS	A:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU467;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER43;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	O=C(CSc1nnc(CSc2nc3ccccc3s2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(CSc2nc3ccccc3s2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(CSc2nc3ccccc3s2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(CSc2nc3ccccc3s2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(CSc2nc3ccccc3s2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(CSc2nc3ccccc3s2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(CSc2nc3ccccc3s2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(CSc2nc3ccccc3s2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(CSc2nc3ccccc3s2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(CSc2nc3ccccc3s2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(CSc2nc3ccccc3s2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(CSc2nc3ccccc3s2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(CSc2nc3ccccc3s2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(CSc2nc3ccccc3s2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(CSc2nc3ccccc3s2)[nH]1)c1ccccc1	-
DOCK_SCORE	-25.521800	-
DOCK_SCORE	-22.790600	-
DOCK_SCORE	-24.243000	-
DOCK_SCORE	-27.530500	-
DOCK_SCORE	-34.833100	-
DOCK_SCORE	-23.886700	-
DOCK_SCORE	-20.408700	-
DOCK_SCORE	-21.261500	-
DOCK_SCORE	-29.815700	-
DOCK_SCORE	-24.025500	-
DOCK_SCORE	-18.274900	-
DOCK_SCORE	-22.082800	-
DOCK_SCORE	-19.957900	-
DOCK_SCORE	-17.453700	-
DOCK_SCORE	-21.913200	-
DOCK_SCORE_INTER	-29.677100	-
DOCK_SCORE_INTER	-29.592100	-
DOCK_SCORE_INTER	-25.199100	-
DOCK_SCORE_INTER	-29.226600	-
DOCK_SCORE_INTER	-35.859900	-
DOCK_SCORE_INTER	-26.838000	-
DOCK_SCORE_INTER	-25.724300	-
DOCK_SCORE_INTER	-25.010700	-
DOCK_SCORE_INTER	-34.632800	-
DOCK_SCORE_INTER	-28.332100	-
DOCK_SCORE_INTER	-23.435800	-
DOCK_SCORE_INTER	-26.880800	-
DOCK_SCORE_INTER	-21.211500	-
DOCK_SCORE_INTER	-19.798800	-
DOCK_SCORE_INTER	-26.584500	-
DOCK_SCORE_INTER_KCAL	-7.088257	-
DOCK_SCORE_INTER_KCAL	-7.067955	-
DOCK_SCORE_INTER_KCAL	-6.018704	-
DOCK_SCORE_INTER_KCAL	-6.980657	-
DOCK_SCORE_INTER_KCAL	-8.564994	-
DOCK_SCORE_INTER_KCAL	-6.410149	-
DOCK_SCORE_INTER_KCAL	-6.144146	-
DOCK_SCORE_INTER_KCAL	-5.973706	-
DOCK_SCORE_INTER_KCAL	-8.271906	-
DOCK_SCORE_INTER_KCAL	-6.767009	-
DOCK_SCORE_INTER_KCAL	-5.597547	-
DOCK_SCORE_INTER_KCAL	-6.420372	-
DOCK_SCORE_INTER_KCAL	-5.066282	-
DOCK_SCORE_INTER_KCAL	-4.728864	-
DOCK_SCORE_INTER_KCAL	-6.349601	-
DOCK_SCORE_INTER_NORM	-0.989236	-
DOCK_SCORE_INTER_NORM	-0.986403	-
DOCK_SCORE_INTER_NORM	-0.839972	-
DOCK_SCORE_INTER_NORM	-0.974220	-
DOCK_SCORE_INTER_NORM	-1.195330	-
DOCK_SCORE_INTER_NORM	-0.894601	-
DOCK_SCORE_INTER_NORM	-0.857475	-
DOCK_SCORE_INTER_NORM	-0.833689	-
DOCK_SCORE_INTER_NORM	-1.154430	-
DOCK_SCORE_INTER_NORM	-0.944403	-
DOCK_SCORE_INTER_NORM	-0.781192	-
DOCK_SCORE_INTER_NORM	-0.896028	-
DOCK_SCORE_INTER_NORM	-0.707052	-
DOCK_SCORE_INTER_NORM	-0.659960	-
DOCK_SCORE_INTER_NORM	-0.886151	-
DOCK_SCORE_INTRA	4.155320	-
DOCK_SCORE_INTRA	6.801520	-
DOCK_SCORE_INTRA	0.956197	-
DOCK_SCORE_INTRA	1.696090	-
DOCK_SCORE_INTRA	1.026870	-
DOCK_SCORE_INTRA	2.951310	-
DOCK_SCORE_INTRA	5.315570	-
DOCK_SCORE_INTRA	3.749210	-
DOCK_SCORE_INTRA	4.812220	-
DOCK_SCORE_INTRA	4.306610	-
DOCK_SCORE_INTRA	5.160900	-
DOCK_SCORE_INTRA	4.721150	-
DOCK_SCORE_INTRA	1.253670	-
DOCK_SCORE_INTRA	2.345090	-
DOCK_SCORE_INTRA	4.671380	-
DOCK_SCORE_INTRA_KCAL	0.992482	-
DOCK_SCORE_INTRA_KCAL	1.624516	-
DOCK_SCORE_INTRA_KCAL	0.228384	-
DOCK_SCORE_INTRA_KCAL	0.405104	-
DOCK_SCORE_INTRA_KCAL	0.245264	-
DOCK_SCORE_INTRA_KCAL	0.704909	-
DOCK_SCORE_INTRA_KCAL	1.269603	-
DOCK_SCORE_INTRA_KCAL	0.895484	-
DOCK_SCORE_INTRA_KCAL	1.149379	-
DOCK_SCORE_INTRA_KCAL	1.028617	-
DOCK_SCORE_INTRA_KCAL	1.232660	-
DOCK_SCORE_INTRA_KCAL	1.127628	-
DOCK_SCORE_INTRA_KCAL	0.299434	-
DOCK_SCORE_INTRA_KCAL	0.560115	-
DOCK_SCORE_INTRA_KCAL	1.115740	-
DOCK_SCORE_INTRA_NORM	0.138511	-
DOCK_SCORE_INTRA_NORM	0.226717	-
DOCK_SCORE_INTRA_NORM	0.031873	-
DOCK_SCORE_INTRA_NORM	0.056536	-
DOCK_SCORE_INTRA_NORM	0.034229	-
DOCK_SCORE_INTRA_NORM	0.098377	-
DOCK_SCORE_INTRA_NORM	0.177186	-
DOCK_SCORE_INTRA_NORM	0.124974	-
DOCK_SCORE_INTRA_NORM	0.160407	-
DOCK_SCORE_INTRA_NORM	0.143554	-
DOCK_SCORE_INTRA_NORM	0.172030	-
DOCK_SCORE_INTRA_NORM	0.157372	-
DOCK_SCORE_INTRA_NORM	0.041789	-
DOCK_SCORE_INTRA_NORM	0.078170	-
DOCK_SCORE_INTRA_NORM	0.155713	-
DOCK_SCORE_KCAL	-6.095780	-
DOCK_SCORE_KCAL	-5.443444	-
DOCK_SCORE_KCAL	-5.790344	-
DOCK_SCORE_KCAL	-6.575550	-
DOCK_SCORE_KCAL	-8.319747	-
DOCK_SCORE_KCAL	-5.705243	-
DOCK_SCORE_KCAL	-4.874536	-
DOCK_SCORE_KCAL	-5.078224	-
DOCK_SCORE_KCAL	-7.121361	-
DOCK_SCORE_KCAL	-5.738395	-
DOCK_SCORE_KCAL	-4.364887	-
DOCK_SCORE_KCAL	-5.274388	-
DOCK_SCORE_KCAL	-4.766865	-
DOCK_SCORE_KCAL	-4.168746	-
DOCK_SCORE_KCAL	-5.233880	-
DOCK_SCORE_NORM	-0.850725	-
DOCK_SCORE_NORM	-0.759685	-
DOCK_SCORE_NORM	-0.808098	-
DOCK_SCORE_NORM	-0.917684	-
DOCK_SCORE_NORM	-1.161100	-
DOCK_SCORE_NORM	-0.796224	-
DOCK_SCORE_NORM	-0.680290	-
DOCK_SCORE_NORM	-0.708716	-
DOCK_SCORE_NORM	-0.993857	-
DOCK_SCORE_NORM	-0.800849	-
DOCK_SCORE_NORM	-0.609162	-
DOCK_SCORE_NORM	-0.736093	-
DOCK_SCORE_NORM	-0.665263	-
DOCK_SCORE_NORM	-0.581790	-
DOCK_SCORE_NORM	-0.730438	-
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	0.004858	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.076893	-
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	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000162	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.002563	-
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	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_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_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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T02_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T04_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T05_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	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	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_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	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C20H18N4O3S3	-
DOCK_SOURCE_FORMULA	C20H18N4O3S3	-
DOCK_SOURCE_FORMULA	C20H18N4O3S3	-
DOCK_SOURCE_FORMULA	C20H18N4O3S3	-
DOCK_SOURCE_FORMULA	C20H18N4O3S3	-
DOCK_SOURCE_FORMULA	C20H18N4O3S3	-
DOCK_SOURCE_FORMULA	C20H18N4O3S3	-
DOCK_SOURCE_FORMULA	C20H18N4O3S3	-
DOCK_SOURCE_FORMULA	C20H18N4O3S3	-
DOCK_SOURCE_FORMULA	C20H18N4O3S3	-
DOCK_SOURCE_FORMULA	C20H18N4O3S3	-
DOCK_SOURCE_FORMULA	C20H18N4O3S3	-
DOCK_SOURCE_FORMULA	C20H18N4O3S3	-
DOCK_SOURCE_FORMULA	C20H18N4O3S3	-
DOCK_SOURCE_FORMULA	C20H18N4O3S3	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
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_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_LOGP	4.586200	-
DOCK_SOURCE_LOGP	4.586200	-
DOCK_SOURCE_LOGP	4.586200	-
DOCK_SOURCE_LOGP	4.586200	-
DOCK_SOURCE_LOGP	4.586200	-
DOCK_SOURCE_LOGP	4.586200	-
DOCK_SOURCE_LOGP	4.586200	-
DOCK_SOURCE_LOGP	4.586200	-
DOCK_SOURCE_LOGP	4.586200	-
DOCK_SOURCE_LOGP	4.586200	-
DOCK_SOURCE_LOGP	4.586200	-
DOCK_SOURCE_LOGP	4.586200	-
DOCK_SOURCE_LOGP	4.586200	-
DOCK_SOURCE_LOGP	4.586200	-
DOCK_SOURCE_LOGP	4.586200	-
DOCK_SOURCE_MW	458.590000	-
DOCK_SOURCE_MW	458.590000	-
DOCK_SOURCE_MW	458.590000	-
DOCK_SOURCE_MW	458.590000	-
DOCK_SOURCE_MW	458.590000	-
DOCK_SOURCE_MW	458.590000	-
DOCK_SOURCE_MW	458.590000	-
DOCK_SOURCE_MW	458.590000	-
DOCK_SOURCE_MW	458.590000	-
DOCK_SOURCE_MW	458.590000	-
DOCK_SOURCE_MW	458.590000	-
DOCK_SOURCE_MW	458.590000	-
DOCK_SOURCE_MW	458.590000	-
DOCK_SOURCE_MW	458.590000	-
DOCK_SOURCE_MW	458.590000	-
DOCK_SOURCE_NAME	Z20255081	-
DOCK_SOURCE_NAME	Z20255081	-
DOCK_SOURCE_NAME	Z20255081	-
DOCK_SOURCE_NAME	Z20255081	-
DOCK_SOURCE_NAME	Z20255081	-
DOCK_SOURCE_NAME	Z20255081	-
DOCK_SOURCE_NAME	Z20255081	-
DOCK_SOURCE_NAME	Z20255081	-
DOCK_SOURCE_NAME	Z20255081	-
DOCK_SOURCE_NAME	Z20255081	-
DOCK_SOURCE_NAME	Z20255081	-
DOCK_SOURCE_NAME	Z20255081	-
DOCK_SOURCE_NAME	Z20255081	-
DOCK_SOURCE_NAME	Z20255081	-
DOCK_SOURCE_NAME	Z20255081	-
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_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	101.130000	-
DOCK_SOURCE_TPSA	101.130000	-
DOCK_SOURCE_TPSA	101.130000	-
DOCK_SOURCE_TPSA	101.130000	-
DOCK_SOURCE_TPSA	101.130000	-
DOCK_SOURCE_TPSA	101.130000	-
DOCK_SOURCE_TPSA	101.130000	-
DOCK_SOURCE_TPSA	101.130000	-
DOCK_SOURCE_TPSA	101.130000	-
DOCK_SOURCE_TPSA	101.130000	-
DOCK_SOURCE_TPSA	101.130000	-
DOCK_SOURCE_TPSA	101.130000	-
DOCK_SOURCE_TPSA	101.130000	-
DOCK_SOURCE_TPSA	101.130000	-
DOCK_SOURCE_TPSA	101.130000	-
DOCK_STRAIN_DELTA	26.792007	-
DOCK_STRAIN_DELTA	26.804289	-
DOCK_STRAIN_DELTA	27.507640	-
DOCK_STRAIN_DELTA	19.148857	-
DOCK_STRAIN_DELTA	36.692832	-
DOCK_STRAIN_DELTA	27.758315	-
DOCK_STRAIN_DELTA	20.751250	-
DOCK_STRAIN_DELTA	26.379682	-
DOCK_STRAIN_DELTA	27.288473	-
DOCK_STRAIN_DELTA	30.145218	-
DOCK_STRAIN_DELTA	36.124945	-
DOCK_STRAIN_DELTA	38.913281	-
DOCK_STRAIN_DELTA	26.177326	-
DOCK_STRAIN_DELTA	21.639069	-
DOCK_STRAIN_DELTA	27.725054	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
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	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T02	-
DOCK_TARGET	T03	-
DOCK_TARGET	T04	-
DOCK_TARGET	T05	-
DOCK_TARGET	T07	-
DOCK_TARGET	T09	-
DOCK_TARGET	T10	-
DOCK_TARGET	T11	-
DOCK_TARGET	T12	-
DOCK_TARGET	T13	-
DOCK_TARGET	T14	-
DOCK_TARGET	T17	-
DOCK_TARGET	T18	-
DOCK_TARGET	T20	-
DOCK_TARGET	T21	-
EXACT_MASS	458.05410343600005	Da
FORMULA	C20H18N4O3S3	-
HBA	9	-
HBD	2	-
LOGP	4.5862000000000025	-
MOL_WEIGHT	458.59000000000015	g/mol
QED_SCORE	0.22465249772934234	-
ROTATABLE_BONDS	8	-
TPSA	101.13000000000001	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	1.3247621968802203	-27.5305	-	-	-	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
388	1.3247621968802203	-0.97422	-27.5305	8	15	-	-	-	-	-	-	no	geometry warning; 7 clashes; 1 protein clash; 2 cofactor-context clashes	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

Z20255081

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