Compound detail

SMILES: COc1cc(-c2nnc(SCc3cc(=O)oc4cc(O)c(O)cc34)o2)cc(OC)c1OC

Formula: C21H18N2O8S | MW: 458.44800000000026

LogP: 3.5723000000000025 | TPSA: 137.28

HBA/HBD: 11/2 | RotB: 7

InChIKey: QXJLEZHDRYBRPB-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern 1,3,4-Oxadiazole Clear highlight

Bio motif

Catechol ×3 Resorcinol H-bond acceptor N ×2 H-bond acceptor O ×6 H-bond donor ×2 Gatekeeper aromatic ×2

Functional group

Phenol ×2 Aryl ether ×3 Sulfide Ether ×3

Ring system

Benzene ×2 Coumarin Oxadiazole 1,3,4-Oxadiazole

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.801352	-
DOCK_BASE_INTER_RANK	-0.822339	-
DOCK_BASE_INTER_RANK	-0.904158	-
DOCK_BASE_INTER_RANK	-0.744596	-
DOCK_BASE_INTER_RANK	-1.075370	-
DOCK_BASE_INTER_RANK	-0.997956	-
DOCK_BASE_INTER_RANK	-0.742034	-
DOCK_BASE_INTER_RANK	-1.029460	-
DOCK_BASE_INTER_RANK	-0.733724	-
DOCK_BASE_INTER_RANK	-0.726205	-
DOCK_BASE_INTER_RANK	-1.010920	-
DOCK_BASE_INTER_RANK	-0.667648	-
DOCK_BASE_INTER_RANK	-0.881209	-
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	11.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	11.000000	-
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_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	22.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	2.500576	-
DOCK_FINAL_RANK	2.010853	-
DOCK_FINAL_RANK	4.153204	-
DOCK_FINAL_RANK	2.585210	-
DOCK_FINAL_RANK	0.267785	-
DOCK_FINAL_RANK	1.072504	-
DOCK_FINAL_RANK	5.166668	-
DOCK_FINAL_RANK	5.606441	-
DOCK_FINAL_RANK	2.389549	-
DOCK_FINAL_RANK	3.954327	-
DOCK_FINAL_RANK	1.957974	-
DOCK_FINAL_RANK	3.111203	-
DOCK_FINAL_RANK	3.193159	-
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_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:ALA170	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ARG100	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG14	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:ARG17	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG361	1	-
DOCK_IFP::A:ARG50	1	-
DOCK_IFP::A:ARG59	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:ASP161	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP232	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP47	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY161	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY240	1	-
DOCK_IFP::A:GLY376	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:HIS241	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:HIS359	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE378	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU227	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU263	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU377	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS13	1	-
DOCK_IFP::A:LYS51	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET169	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET333	1	-
DOCK_IFP::A:MET393	1	-
DOCK_IFP::A:MET471	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	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:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE233	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:PRO99	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR360	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR34	1	-
DOCK_IFP::A:TYR370	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:TYR98	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL381	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA41	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG116	1	-
DOCK_IFP::B:ARG46	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:ILE73	1	-
DOCK_IFP::B:ILE76	1	-
DOCK_IFP::B:MET75	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:GLN439	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:SER364	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:VAL337	1	-
DOCK_IFP::C:VAL362	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_MAX_CLASH_OVERLAP	0.614937	-
DOCK_MAX_CLASH_OVERLAP	0.614918	-
DOCK_MAX_CLASH_OVERLAP	0.614944	-
DOCK_MAX_CLASH_OVERLAP	0.614845	-
DOCK_MAX_CLASH_OVERLAP	0.614889	-
DOCK_MAX_CLASH_OVERLAP	0.612374	-
DOCK_MAX_CLASH_OVERLAP	0.614876	-
DOCK_MAX_CLASH_OVERLAP	0.614845	-
DOCK_MAX_CLASH_OVERLAP	0.614896	-
DOCK_MAX_CLASH_OVERLAP	0.614972	-
DOCK_MAX_CLASH_OVERLAP	0.612271	-
DOCK_MAX_CLASH_OVERLAP	0.614901	-
DOCK_MAX_CLASH_OVERLAP	0.614982	-
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	2.458870	-
DOCK_PRE_RANK	1.980852	-
DOCK_PRE_RANK	4.103532	-
DOCK_PRE_RANK	2.518513	-
DOCK_PRE_RANK	0.227220	-
DOCK_PRE_RANK	1.031620	-
DOCK_PRE_RANK	5.131608	-
DOCK_PRE_RANK	5.572018	-
DOCK_PRE_RANK	2.356658	-
DOCK_PRE_RANK	3.907700	-
DOCK_PRE_RANK	1.923241	-
DOCK_PRE_RANK	3.069327	-
DOCK_PRE_RANK	3.139017	-
DOCK_PRIMARY_POSE_ID	1129	-
DOCK_PRIMARY_POSE_ID	2415	-
DOCK_PRIMARY_POSE_ID	3047	-
DOCK_PRIMARY_POSE_ID	3751	-
DOCK_PRIMARY_POSE_ID	4416	-
DOCK_PRIMARY_POSE_ID	5126	-
DOCK_PRIMARY_POSE_ID	6442	-
DOCK_PRIMARY_POSE_ID	7813	-
DOCK_PRIMARY_POSE_ID	9188	-
DOCK_PRIMARY_POSE_ID	11279	-
DOCK_PRIMARY_POSE_ID	12536	-
DOCK_PRIMARY_POSE_ID	13276	-
DOCK_PRIMARY_POSE_ID	13956	-
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_t04	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:THR57;A:TRP25;A:TYR34;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL230	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:MET233;A:NDP302;A:PHE113;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ALA170;A:ARG14;A:ASP161;A:CYS168;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:LEU263;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:TYR98;A:VAL206;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:SER46;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:PHE383;A:SER282;A:THR241;A:TYR370	-
DOCK_RESIDUE_CONTACTS	A:ARG228;A:ARG361;A:GLY197;A:GLY229;A:GLY376;A:HIS359;A:ILE378;A:LEU227;A:LEU332;A:LEU334;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362;A:VAL381	-
DOCK_RESIDUE_CONTACTS	C:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLN439;C:GLY56;C:ILE199;C:ILE438;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:PRO435;C:SER162;C:SER364;C:THR335;C:THR51;C:VAL337;C:VAL362	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:SER394;A:SER395;A:SER470;A:THR397	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ALA41;B:ARG113;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=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2o1	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2o1	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2o1	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2o1	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2o1	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2o1	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2o1	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2o1	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2o1	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2o1	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2o1	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2o1	-
DOCK_SCAFFOLD	O=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2o1	-
DOCK_SCORE	-19.598400	-
DOCK_SCORE	-20.312700	-
DOCK_SCORE	-19.248800	-
DOCK_SCORE	-11.146500	-
DOCK_SCORE	-27.822200	-
DOCK_SCORE	-27.125700	-
DOCK_SCORE	-19.634600	-
DOCK_SCORE	-25.164000	-
DOCK_SCORE	-19.510300	-
DOCK_SCORE	-12.170200	-
DOCK_SCORE	-28.702600	-
DOCK_SCORE	-14.838400	-
DOCK_SCORE	-19.552100	-
DOCK_SCORE_INTER	-25.643300	-
DOCK_SCORE_INTER	-26.314900	-
DOCK_SCORE_INTER	-28.933100	-
DOCK_SCORE_INTER	-23.827100	-
DOCK_SCORE_INTER	-34.411700	-
DOCK_SCORE_INTER	-31.934600	-
DOCK_SCORE_INTER	-23.745100	-
DOCK_SCORE_INTER	-32.942800	-
DOCK_SCORE_INTER	-23.479200	-
DOCK_SCORE_INTER	-23.238500	-
DOCK_SCORE_INTER	-32.349300	-
DOCK_SCORE_INTER	-21.364700	-
DOCK_SCORE_INTER	-28.198700	-
DOCK_SCORE_INTER_KCAL	-6.124800	-
DOCK_SCORE_INTER_KCAL	-6.285209	-
DOCK_SCORE_INTER_KCAL	-6.910555	-
DOCK_SCORE_INTER_KCAL	-5.691008	-
DOCK_SCORE_INTER_KCAL	-8.219097	-
DOCK_SCORE_INTER_KCAL	-7.627451	-
DOCK_SCORE_INTER_KCAL	-5.671422	-
DOCK_SCORE_INTER_KCAL	-7.868256	-
DOCK_SCORE_INTER_KCAL	-5.607913	-
DOCK_SCORE_INTER_KCAL	-5.550423	-
DOCK_SCORE_INTER_KCAL	-7.726501	-
DOCK_SCORE_INTER_KCAL	-5.102873	-
DOCK_SCORE_INTER_KCAL	-6.735147	-
DOCK_SCORE_INTER_NORM	-0.801352	-
DOCK_SCORE_INTER_NORM	-0.822339	-
DOCK_SCORE_INTER_NORM	-0.904158	-
DOCK_SCORE_INTER_NORM	-0.744596	-
DOCK_SCORE_INTER_NORM	-1.075370	-
DOCK_SCORE_INTER_NORM	-0.997956	-
DOCK_SCORE_INTER_NORM	-0.742034	-
DOCK_SCORE_INTER_NORM	-1.029460	-
DOCK_SCORE_INTER_NORM	-0.733724	-
DOCK_SCORE_INTER_NORM	-0.726205	-
DOCK_SCORE_INTER_NORM	-1.010920	-
DOCK_SCORE_INTER_NORM	-0.667648	-
DOCK_SCORE_INTER_NORM	-0.881209	-
DOCK_SCORE_INTRA	6.044850	-
DOCK_SCORE_INTRA	6.002190	-
DOCK_SCORE_INTRA	9.684240	-
DOCK_SCORE_INTRA	10.685000	-
DOCK_SCORE_INTRA	6.589540	-
DOCK_SCORE_INTRA	4.808940	-
DOCK_SCORE_INTRA	4.110530	-
DOCK_SCORE_INTRA	7.778750	-
DOCK_SCORE_INTRA	3.962630	-
DOCK_SCORE_INTRA	11.068300	-
DOCK_SCORE_INTRA	2.526730	-
DOCK_SCORE_INTRA	6.526330	-
DOCK_SCORE_INTRA	8.646630	-
DOCK_SCORE_INTRA_KCAL	1.443788	-
DOCK_SCORE_INTRA_KCAL	1.433599	-
DOCK_SCORE_INTRA_KCAL	2.313042	-
DOCK_SCORE_INTRA_KCAL	2.552070	-
DOCK_SCORE_INTRA_KCAL	1.573885	-
DOCK_SCORE_INTRA_KCAL	1.148596	-
DOCK_SCORE_INTRA_KCAL	0.981784	-
DOCK_SCORE_INTRA_KCAL	1.857923	-
DOCK_SCORE_INTRA_KCAL	0.946458	-
DOCK_SCORE_INTRA_KCAL	2.643619	-
DOCK_SCORE_INTRA_KCAL	0.603499	-
DOCK_SCORE_INTRA_KCAL	1.558788	-
DOCK_SCORE_INTRA_KCAL	2.065213	-
DOCK_SCORE_INTRA_NORM	0.188902	-
DOCK_SCORE_INTRA_NORM	0.187569	-
DOCK_SCORE_INTRA_NORM	0.302632	-
DOCK_SCORE_INTRA_NORM	0.333908	-
DOCK_SCORE_INTRA_NORM	0.205923	-
DOCK_SCORE_INTRA_NORM	0.150279	-
DOCK_SCORE_INTRA_NORM	0.128454	-
DOCK_SCORE_INTRA_NORM	0.243086	-
DOCK_SCORE_INTRA_NORM	0.123832	-
DOCK_SCORE_INTRA_NORM	0.345884	-
DOCK_SCORE_INTRA_NORM	0.078960	-
DOCK_SCORE_INTRA_NORM	0.203948	-
DOCK_SCORE_INTRA_NORM	0.270207	-
DOCK_SCORE_KCAL	-4.680999	-
DOCK_SCORE_KCAL	-4.851607	-
DOCK_SCORE_KCAL	-4.597499	-
DOCK_SCORE_KCAL	-2.662297	-
DOCK_SCORE_KCAL	-6.645221	-
DOCK_SCORE_KCAL	-6.478865	-
DOCK_SCORE_KCAL	-4.689646	-
DOCK_SCORE_KCAL	-6.010321	-
DOCK_SCORE_KCAL	-4.659957	-
DOCK_SCORE_KCAL	-2.906804	-
DOCK_SCORE_KCAL	-6.855501	-
DOCK_SCORE_KCAL	-3.544092	-
DOCK_SCORE_KCAL	-4.669941	-
DOCK_SCORE_NORM	-0.612450	-
DOCK_SCORE_NORM	-0.634771	-
DOCK_SCORE_NORM	-0.601526	-
DOCK_SCORE_NORM	-0.348329	-
DOCK_SCORE_NORM	-0.869443	-
DOCK_SCORE_NORM	-0.847677	-
DOCK_SCORE_NORM	-0.613580	-
DOCK_SCORE_NORM	-0.786375	-
DOCK_SCORE_NORM	-0.609697	-
DOCK_SCORE_NORM	-0.380320	-
DOCK_SCORE_NORM	-0.896957	-
DOCK_SCORE_NORM	-0.463700	-
DOCK_SCORE_NORM	-0.611002	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	1.995500	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.006243	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	1.119950	-
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	0.062359	-
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	0.000195	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.034999	-
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_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_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	T04_top5_kcal_zscore_compound_names.sdf	-
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	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	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_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_FORMULA	C21H18N2O8S	-
DOCK_SOURCE_FORMULA	C21H18N2O8S	-
DOCK_SOURCE_FORMULA	C21H18N2O8S	-
DOCK_SOURCE_FORMULA	C21H18N2O8S	-
DOCK_SOURCE_FORMULA	C21H18N2O8S	-
DOCK_SOURCE_FORMULA	C21H18N2O8S	-
DOCK_SOURCE_FORMULA	C21H18N2O8S	-
DOCK_SOURCE_FORMULA	C21H18N2O8S	-
DOCK_SOURCE_FORMULA	C21H18N2O8S	-
DOCK_SOURCE_FORMULA	C21H18N2O8S	-
DOCK_SOURCE_FORMULA	C21H18N2O8S	-
DOCK_SOURCE_FORMULA	C21H18N2O8S	-
DOCK_SOURCE_FORMULA	C21H18N2O8S	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
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	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_LOGP	3.572300	-
DOCK_SOURCE_LOGP	3.572300	-
DOCK_SOURCE_LOGP	3.572300	-
DOCK_SOURCE_LOGP	3.572300	-
DOCK_SOURCE_LOGP	3.572300	-
DOCK_SOURCE_LOGP	3.572300	-
DOCK_SOURCE_LOGP	3.572300	-
DOCK_SOURCE_LOGP	3.572300	-
DOCK_SOURCE_LOGP	3.572300	-
DOCK_SOURCE_LOGP	3.572300	-
DOCK_SOURCE_LOGP	3.572300	-
DOCK_SOURCE_LOGP	3.572300	-
DOCK_SOURCE_LOGP	3.572300	-
DOCK_SOURCE_MW	458.448000	-
DOCK_SOURCE_MW	458.448000	-
DOCK_SOURCE_MW	458.448000	-
DOCK_SOURCE_MW	458.448000	-
DOCK_SOURCE_MW	458.448000	-
DOCK_SOURCE_MW	458.448000	-
DOCK_SOURCE_MW	458.448000	-
DOCK_SOURCE_MW	458.448000	-
DOCK_SOURCE_MW	458.448000	-
DOCK_SOURCE_MW	458.448000	-
DOCK_SOURCE_MW	458.448000	-
DOCK_SOURCE_MW	458.448000	-
DOCK_SOURCE_MW	458.448000	-
DOCK_SOURCE_NAME	Z19459210	-
DOCK_SOURCE_NAME	Z19459210	-
DOCK_SOURCE_NAME	Z19459210	-
DOCK_SOURCE_NAME	Z19459210	-
DOCK_SOURCE_NAME	Z19459210	-
DOCK_SOURCE_NAME	Z19459210	-
DOCK_SOURCE_NAME	Z19459210	-
DOCK_SOURCE_NAME	Z19459210	-
DOCK_SOURCE_NAME	Z19459210	-
DOCK_SOURCE_NAME	Z19459210	-
DOCK_SOURCE_NAME	Z19459210	-
DOCK_SOURCE_NAME	Z19459210	-
DOCK_SOURCE_NAME	Z19459210	-
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	137.280000	-
DOCK_SOURCE_TPSA	137.280000	-
DOCK_SOURCE_TPSA	137.280000	-
DOCK_SOURCE_TPSA	137.280000	-
DOCK_SOURCE_TPSA	137.280000	-
DOCK_SOURCE_TPSA	137.280000	-
DOCK_SOURCE_TPSA	137.280000	-
DOCK_SOURCE_TPSA	137.280000	-
DOCK_SOURCE_TPSA	137.280000	-
DOCK_SOURCE_TPSA	137.280000	-
DOCK_SOURCE_TPSA	137.280000	-
DOCK_SOURCE_TPSA	137.280000	-
DOCK_SOURCE_TPSA	137.280000	-
DOCK_STRAIN_DELTA	30.511589	-
DOCK_STRAIN_DELTA	23.549655	-
DOCK_STRAIN_DELTA	34.612681	-
DOCK_STRAIN_DELTA	42.415905	-
DOCK_STRAIN_DELTA	29.889977	-
DOCK_STRAIN_DELTA	30.064896	-
DOCK_STRAIN_DELTA	26.735049	-
DOCK_STRAIN_DELTA	26.351177	-
DOCK_STRAIN_DELTA	25.408625	-
DOCK_STRAIN_DELTA	33.089708	-
DOCK_STRAIN_DELTA	26.538711	-
DOCK_STRAIN_DELTA	30.603384	-
DOCK_STRAIN_DELTA	36.765877	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T04	-
DOCK_TARGET	T05	-
DOCK_TARGET	T06	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T10	-
DOCK_TARGET	T12	-
DOCK_TARGET	T14	-
DOCK_TARGET	T17	-
DOCK_TARGET	T19	-
DOCK_TARGET	T20	-
DOCK_TARGET	T21	-
EXACT_MASS	458.07838653599987	Da
FORMULA	C21H18N2O8S	-
HBA	11	-
HBD	2	-
LOGP	3.5723000000000025	-
MOL_WEIGHT	458.44800000000026	g/mol
QED_SCORE	0.23872004185420553	-
ROTATABLE_BONDS	7	-
TPSA	137.28	A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T20	T20	selection_import_t20	1	3.1112027661132537	-14.8384	-	-	-	Best pose

T20 — T20 1 poses · report selection_import_t20

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
397	3.1112027661132537	-0.667648	-14.8384	8	10	-	-	-	-	-	-	no	geometry warning; 11 clashes; 1 protein clash; high strain Δ 30.6	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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Z19459210

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