Compound detail

SMILES: [H]/N=c1/[nH]c(SC2CCCC2)nc(O)c1NS(=O)(=O)c1ccc(N)cc1

Formula: C15H19N5O3S2 | MW: 381.4830000000002

LogP: 2.01247 | TPSA: 144.95000000000002

HBA/HBD: 7/5 | RotB: 5

InChIKey: GQFDNRYUISDYHY-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

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×5 Gatekeeper aromatic Ionizable base

Functional group

Primary amine Phenol Sulfonamide Sulfide

Ring system

Benzene Pyrimidine Cyclopentane

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.239630	-
DOCK_BASE_INTER_RANK	-1.220190	-
DOCK_BASE_INTER_RANK	-1.107160	-
DOCK_BASE_INTER_RANK	-1.122040	-
DOCK_BASE_INTER_RANK	-0.951549	-
DOCK_BASE_INTER_RANK	-1.136680	-
DOCK_BASE_INTER_RANK	-1.133630	-
DOCK_BASE_INTER_RANK	-1.151990	-
DOCK_BASE_INTER_RANK	-1.250640	-
DOCK_BASE_INTER_RANK	-1.165960	-
DOCK_BASE_INTER_RANK	-0.940735	-
DOCK_BASE_INTER_RANK	-1.053830	-
DOCK_BASE_INTER_RANK	-0.866090	-
DOCK_BASE_INTER_RANK	-1.355840	-
DOCK_BASE_INTER_RANK	-0.859185	-
DOCK_BASE_INTER_RANK	-1.021740	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	2.966731	-
DOCK_FINAL_RANK	3.584267	-
DOCK_FINAL_RANK	1.927120	-
DOCK_FINAL_RANK	1.260062	-
DOCK_FINAL_RANK	0.384215	-
DOCK_FINAL_RANK	1.701839	-
DOCK_FINAL_RANK	2.835366	-
DOCK_FINAL_RANK	3.643193	-
DOCK_FINAL_RANK	4.208957	-
DOCK_FINAL_RANK	3.516208	-
DOCK_FINAL_RANK	2.324809	-
DOCK_FINAL_RANK	3.918649	-
DOCK_FINAL_RANK	2.096139	-
DOCK_FINAL_RANK	1.996155	-
DOCK_FINAL_RANK	1.927730	-
DOCK_FINAL_RANK	3.724623	-
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_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_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_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA363	1	-
DOCK_IFP::A:ALA365	1	-
DOCK_IFP::A:ALA40	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:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG361	1	-
DOCK_IFP::A:ARG39	1	-
DOCK_IFP::A:ARG472	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN125	1	-
DOCK_IFP::A:ASN208	1	-
DOCK_IFP::A:ASN327	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:ASP88	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY117	1	-
DOCK_IFP::A:GLY117	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY215	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY39	1	-
DOCK_IFP::A:GLY393	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY66	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:HIS359	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE378	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU377	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET393	1	-
DOCK_IFP::A:MET471	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:MET98	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE51	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO275	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO91	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:SER364	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:THR184	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:TRP21	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR114	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR331	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:TYR69	1	-
DOCK_IFP::A:TYR94	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL366	1	-
DOCK_IFP::A:VAL381	1	-
DOCK_IFP::A:VAL392	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASN208	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:GLY214	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	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:ILE182	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:LYS211	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:SER71	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::B:VAL87	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IFP::C:ALA363	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ASP327	1	-
DOCK_IFP::C:CYS52	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:GLY56	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: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_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_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.658834	-
DOCK_MAX_CLASH_OVERLAP	0.668095	-
DOCK_MAX_CLASH_OVERLAP	0.668739	-
DOCK_MAX_CLASH_OVERLAP	0.668718	-
DOCK_MAX_CLASH_OVERLAP	0.659329	-
DOCK_MAX_CLASH_OVERLAP	0.635676	-
DOCK_MAX_CLASH_OVERLAP	0.659405	-
DOCK_MAX_CLASH_OVERLAP	0.653265	-
DOCK_MAX_CLASH_OVERLAP	0.635699	-
DOCK_MAX_CLASH_OVERLAP	0.653211	-
DOCK_MAX_CLASH_OVERLAP	0.658872	-
DOCK_MAX_CLASH_OVERLAP	0.658787	-
DOCK_MAX_CLASH_OVERLAP	0.635657	-
DOCK_MAX_CLASH_OVERLAP	0.714792	-
DOCK_MAX_CLASH_OVERLAP	0.668732	-
DOCK_MAX_CLASH_OVERLAP	0.743369	-
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_POSE_COUNT	1	-
DOCK_PRE_RANK	2.927269	-
DOCK_PRE_RANK	3.557897	-
DOCK_PRE_RANK	1.882644	-
DOCK_PRE_RANK	1.221670	-
DOCK_PRE_RANK	0.340005	-
DOCK_PRE_RANK	1.646082	-
DOCK_PRE_RANK	2.766940	-
DOCK_PRE_RANK	3.614146	-
DOCK_PRE_RANK	4.166795	-
DOCK_PRE_RANK	3.470136	-
DOCK_PRE_RANK	2.284248	-
DOCK_PRE_RANK	3.879925	-
DOCK_PRE_RANK	2.034775	-
DOCK_PRE_RANK	1.946600	-
DOCK_PRE_RANK	1.886039	-
DOCK_PRE_RANK	3.654917	-
DOCK_PRIMARY_POSE_ID	378	-
DOCK_PRIMARY_POSE_ID	1039	-
DOCK_PRIMARY_POSE_ID	1707	-
DOCK_PRIMARY_POSE_ID	2986	-
DOCK_PRIMARY_POSE_ID	3694	-
DOCK_PRIMARY_POSE_ID	5706	-
DOCK_PRIMARY_POSE_ID	7082	-
DOCK_PRIMARY_POSE_ID	7720	-
DOCK_PRIMARY_POSE_ID	8399	-
DOCK_PRIMARY_POSE_ID	9909	-
DOCK_PRIMARY_POSE_ID	10557	-
DOCK_PRIMARY_POSE_ID	11190	-
DOCK_PRIMARY_POSE_ID	11848	-
DOCK_PRIMARY_POSE_ID	12474	-
DOCK_PRIMARY_POSE_ID	13220	-
DOCK_PRIMARY_POSE_ID	13885	-
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_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t01	-
DOCK_REPORT_ID	selection_import_t02	-
DOCK_REPORT_ID	selection_import_t03	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t17	-
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_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:GLU31;A:GLY117;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:GLY117;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TRP25;A:VAL116	-
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:PRO93;A:VAL31	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ARG39;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR114;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;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:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA67;A:ARG277;A:ASN327;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389;A:VAL392	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA67;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA363;A:ALA365;A:ARG361;A:CYS375;A:GLY229;A:GLY376;A:HIS359;A:ILE378;A:LEU332;A:LEU334;A:LEU377;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362;A:VAL366;A:VAL381	-
DOCK_RESIDUE_CONTACTS	A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53	-
DOCK_RESIDUE_CONTACTS	C:ALA363;C:ALA365;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER364;C:THR335;C:THR51;C:VAL337;C:VAL362	-
DOCK_RESIDUE_CONTACTS	A:ARG472;A:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	N=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1nc(SC2CCCC2)[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cnc(SC2CCCC2)nc1)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cnc(SC2CCCC2)nc1)c1ccccc1	-
DOCK_SCAFFOLD	N=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1nc(SC2CCCC2)[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	N=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1nc(SC2CCCC2)[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	N=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	N=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1nc(SC2CCCC2)[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	N=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cnc(SC2CCCC2)nc1)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cnc(SC2CCCC2)nc1)c1ccccc1	-
DOCK_SCORE	-28.105600	-
DOCK_SCORE	-28.475400	-
DOCK_SCORE	-29.851900	-
DOCK_SCORE	-28.749900	-
DOCK_SCORE	-25.039500	-
DOCK_SCORE	-28.679200	-
DOCK_SCORE	-28.957800	-
DOCK_SCORE	-28.179000	-
DOCK_SCORE	-26.887000	-
DOCK_SCORE	-29.418600	-
DOCK_SCORE	-21.042800	-
DOCK_SCORE	-26.504200	-
DOCK_SCORE	-19.998300	-
DOCK_SCORE	-31.519700	-
DOCK_SCORE	-22.197600	-
DOCK_SCORE	-24.825700	-
DOCK_SCORE_INTER	-30.990600	-
DOCK_SCORE_INTER	-30.504600	-
DOCK_SCORE_INTER	-27.678900	-
DOCK_SCORE_INTER	-28.050900	-
DOCK_SCORE_INTER	-23.788700	-
DOCK_SCORE_INTER	-28.417000	-
DOCK_SCORE_INTER	-28.340700	-
DOCK_SCORE_INTER	-28.799700	-
DOCK_SCORE_INTER	-31.266100	-
DOCK_SCORE_INTER	-29.149000	-
DOCK_SCORE_INTER	-23.518400	-
DOCK_SCORE_INTER	-26.345600	-
DOCK_SCORE_INTER	-21.652300	-
DOCK_SCORE_INTER	-33.895900	-
DOCK_SCORE_INTER	-21.479600	-
DOCK_SCORE_INTER	-25.543600	-
DOCK_SCORE_INTER_KCAL	-7.401981	-
DOCK_SCORE_INTER_KCAL	-7.285902	-
DOCK_SCORE_INTER_KCAL	-6.610995	-
DOCK_SCORE_INTER_KCAL	-6.699845	-
DOCK_SCORE_INTER_KCAL	-5.681836	-
DOCK_SCORE_INTER_KCAL	-6.787287	-
DOCK_SCORE_INTER_KCAL	-6.769063	-
DOCK_SCORE_INTER_KCAL	-6.878693	-
DOCK_SCORE_INTER_KCAL	-7.467783	-
DOCK_SCORE_INTER_KCAL	-6.962122	-
DOCK_SCORE_INTER_KCAL	-5.617276	-
DOCK_SCORE_INTER_KCAL	-6.292541	-
DOCK_SCORE_INTER_KCAL	-5.171565	-
DOCK_SCORE_INTER_KCAL	-8.095900	-
DOCK_SCORE_INTER_KCAL	-5.130317	-
DOCK_SCORE_INTER_KCAL	-6.100987	-
DOCK_SCORE_INTER_NORM	-1.239630	-
DOCK_SCORE_INTER_NORM	-1.220190	-
DOCK_SCORE_INTER_NORM	-1.107160	-
DOCK_SCORE_INTER_NORM	-1.122040	-
DOCK_SCORE_INTER_NORM	-0.951549	-
DOCK_SCORE_INTER_NORM	-1.136680	-
DOCK_SCORE_INTER_NORM	-1.133630	-
DOCK_SCORE_INTER_NORM	-1.151990	-
DOCK_SCORE_INTER_NORM	-1.250640	-
DOCK_SCORE_INTER_NORM	-1.165960	-
DOCK_SCORE_INTER_NORM	-0.940735	-
DOCK_SCORE_INTER_NORM	-1.053830	-
DOCK_SCORE_INTER_NORM	-0.866090	-
DOCK_SCORE_INTER_NORM	-1.355840	-
DOCK_SCORE_INTER_NORM	-0.859185	-
DOCK_SCORE_INTER_NORM	-1.021740	-
DOCK_SCORE_INTRA	2.885060	-
DOCK_SCORE_INTRA	2.029270	-
DOCK_SCORE_INTRA	-2.172960	-
DOCK_SCORE_INTRA	-0.698972	-
DOCK_SCORE_INTRA	-1.250800	-
DOCK_SCORE_INTRA	-0.262208	-
DOCK_SCORE_INTRA	-0.617090	-
DOCK_SCORE_INTRA	0.620769	-
DOCK_SCORE_INTRA	4.379020	-
DOCK_SCORE_INTRA	-0.269572	-
DOCK_SCORE_INTRA	2.012860	-
DOCK_SCORE_INTRA	-0.158531	-
DOCK_SCORE_INTRA	1.653990	-
DOCK_SCORE_INTRA	2.376240	-
DOCK_SCORE_INTRA	-0.718004	-
DOCK_SCORE_INTRA	0.717864	-
DOCK_SCORE_INTRA_KCAL	0.689085	-
DOCK_SCORE_INTRA_KCAL	0.484683	-
DOCK_SCORE_INTRA_KCAL	-0.519003	-
DOCK_SCORE_INTRA_KCAL	-0.166947	-
DOCK_SCORE_INTRA_KCAL	-0.298749	-
DOCK_SCORE_INTRA_KCAL	-0.062627	-
DOCK_SCORE_INTRA_KCAL	-0.147389	-
DOCK_SCORE_INTRA_KCAL	0.148268	-
DOCK_SCORE_INTRA_KCAL	1.045911	-
DOCK_SCORE_INTRA_KCAL	-0.064386	-
DOCK_SCORE_INTRA_KCAL	0.480764	-
DOCK_SCORE_INTRA_KCAL	-0.037864	-
DOCK_SCORE_INTRA_KCAL	0.395049	-
DOCK_SCORE_INTRA_KCAL	0.567555	-
DOCK_SCORE_INTRA_KCAL	-0.171492	-
DOCK_SCORE_INTRA_KCAL	0.171459	-
DOCK_SCORE_INTRA_NORM	0.115402	-
DOCK_SCORE_INTRA_NORM	0.081171	-
DOCK_SCORE_INTRA_NORM	-0.086918	-
DOCK_SCORE_INTRA_NORM	-0.027959	-
DOCK_SCORE_INTRA_NORM	-0.050032	-
DOCK_SCORE_INTRA_NORM	-0.010488	-
DOCK_SCORE_INTRA_NORM	-0.024684	-
DOCK_SCORE_INTRA_NORM	0.024831	-
DOCK_SCORE_INTRA_NORM	0.175161	-
DOCK_SCORE_INTRA_NORM	-0.010783	-
DOCK_SCORE_INTRA_NORM	0.080515	-
DOCK_SCORE_INTRA_NORM	-0.006341	-
DOCK_SCORE_INTRA_NORM	0.066159	-
DOCK_SCORE_INTRA_NORM	0.095049	-
DOCK_SCORE_INTRA_NORM	-0.028720	-
DOCK_SCORE_INTRA_NORM	0.028715	-
DOCK_SCORE_KCAL	-6.712910	-
DOCK_SCORE_KCAL	-6.801235	-
DOCK_SCORE_KCAL	-7.130007	-
DOCK_SCORE_KCAL	-6.866799	-
DOCK_SCORE_KCAL	-5.980584	-
DOCK_SCORE_KCAL	-6.849912	-
DOCK_SCORE_KCAL	-6.916455	-
DOCK_SCORE_KCAL	-6.730441	-
DOCK_SCORE_KCAL	-6.421852	-
DOCK_SCORE_KCAL	-7.026515	-
DOCK_SCORE_KCAL	-5.025989	-
DOCK_SCORE_KCAL	-6.330422	-
DOCK_SCORE_KCAL	-4.776514	-
DOCK_SCORE_KCAL	-7.528354	-
DOCK_SCORE_KCAL	-5.301808	-
DOCK_SCORE_KCAL	-5.929519	-
DOCK_SCORE_NORM	-1.124220	-
DOCK_SCORE_NORM	-1.139010	-
DOCK_SCORE_NORM	-1.194080	-
DOCK_SCORE_NORM	-1.150000	-
DOCK_SCORE_NORM	-1.001580	-
DOCK_SCORE_NORM	-1.147170	-
DOCK_SCORE_NORM	-1.158310	-
DOCK_SCORE_NORM	-1.127160	-
DOCK_SCORE_NORM	-1.075480	-
DOCK_SCORE_NORM	-1.176740	-
DOCK_SCORE_NORM	-0.841712	-
DOCK_SCORE_NORM	-1.060170	-
DOCK_SCORE_NORM	-0.799931	-
DOCK_SCORE_NORM	-1.260790	-
DOCK_SCORE_NORM	-0.887906	-
DOCK_SCORE_NORM	-0.993029	-
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	0.000000	-
DOCK_SCORE_RESTR	0.462730	-
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_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	0.000000	-
DOCK_SCORE_RESTR_NORM	0.018509	-
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_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	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_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_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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T02_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	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_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	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_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	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	C15H19N5O3S2	-
DOCK_SOURCE_FORMULA	C15H19N5O3S2	-
DOCK_SOURCE_FORMULA	C15H19N5O3S2	-
DOCK_SOURCE_FORMULA	C15H19N5O3S2	-
DOCK_SOURCE_FORMULA	C15H19N5O3S2	-
DOCK_SOURCE_FORMULA	C15H19N5O3S2	-
DOCK_SOURCE_FORMULA	C15H19N5O3S2	-
DOCK_SOURCE_FORMULA	C15H19N5O3S2	-
DOCK_SOURCE_FORMULA	C15H19N5O3S2	-
DOCK_SOURCE_FORMULA	C15H19N5O3S2	-
DOCK_SOURCE_FORMULA	C15H19N5O3S2	-
DOCK_SOURCE_FORMULA	C15H19N5O3S2	-
DOCK_SOURCE_FORMULA	C15H19N5O3S2	-
DOCK_SOURCE_FORMULA	C15H19N5O3S2	-
DOCK_SOURCE_FORMULA	C15H19N5O3S2	-
DOCK_SOURCE_FORMULA	C15H19N5O3S2	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
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_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_LOGP	2.012470	-
DOCK_SOURCE_LOGP	1.769800	-
DOCK_SOURCE_LOGP	2.182100	-
DOCK_SOURCE_LOGP	2.182100	-
DOCK_SOURCE_LOGP	2.012470	-
DOCK_SOURCE_LOGP	1.769800	-
DOCK_SOURCE_LOGP	2.012470	-
DOCK_SOURCE_LOGP	1.769800	-
DOCK_SOURCE_LOGP	1.769800	-
DOCK_SOURCE_LOGP	1.769800	-
DOCK_SOURCE_LOGP	2.012470	-
DOCK_SOURCE_LOGP	2.012470	-
DOCK_SOURCE_LOGP	1.769800	-
DOCK_SOURCE_LOGP	2.012470	-
DOCK_SOURCE_LOGP	2.182100	-
DOCK_SOURCE_LOGP	2.182100	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_MW	381.483000	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_NAME	NMT-TY0622	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	144.950000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_SOURCE_TPSA	144.220000	-
DOCK_SOURCE_TPSA	144.220000	-
DOCK_SOURCE_TPSA	144.950000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_SOURCE_TPSA	144.950000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_SOURCE_TPSA	144.950000	-
DOCK_SOURCE_TPSA	144.950000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_SOURCE_TPSA	144.950000	-
DOCK_SOURCE_TPSA	144.220000	-
DOCK_SOURCE_TPSA	144.220000	-
DOCK_STRAIN_DELTA	29.279426	-
DOCK_STRAIN_DELTA	21.034154	-
DOCK_STRAIN_DELTA	31.981893	-
DOCK_STRAIN_DELTA	28.677103	-
DOCK_STRAIN_DELTA	31.843340	-
DOCK_STRAIN_DELTA	37.522796	-
DOCK_STRAIN_DELTA	43.157705	-
DOCK_STRAIN_DELTA	22.910208	-
DOCK_STRAIN_DELTA	30.757621	-
DOCK_STRAIN_DELTA	32.806602	-
DOCK_STRAIN_DELTA	29.888304	-
DOCK_STRAIN_DELTA	28.865306	-
DOCK_STRAIN_DELTA	40.076880	-
DOCK_STRAIN_DELTA	34.555020	-
DOCK_STRAIN_DELTA	30.503933	-
DOCK_STRAIN_DELTA	43.703355	-
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_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T01	-
DOCK_TARGET	T02	-
DOCK_TARGET	T03	-
DOCK_TARGET	T05	-
DOCK_TARGET	T06	-
DOCK_TARGET	T09	-
DOCK_TARGET	T11	-
DOCK_TARGET	T12	-
DOCK_TARGET	T13	-
DOCK_TARGET	T15	-
DOCK_TARGET	T16	-
DOCK_TARGET	T17	-
DOCK_TARGET	T18	-
DOCK_TARGET	T19	-
DOCK_TARGET	T20	-
DOCK_TARGET	T21	-
EXACT_MASS	381.0929314680001	Da
FORMULA	C15H19N5O3S2	-
HBA	7	-
HBD	5	-
LOGP	2.01247	-
MOL_WEIGHT	381.4830000000002	g/mol
QED_SCORE	0.395579842297627	-
ROTATABLE_BONDS	5	-
TPSA	144.95000000000002	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
T18	T18	selection_import_t18	1	2.0961391154894002	-19.9983	-	-	-	Best pose

T18 — T18 1 poses · report selection_import_t18

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
327	2.0961391154894002	-0.86609	-19.9983	5	13	-	-	-	-	-	-	no	geometry warning; 8 clashes; 1 protein clash; high strain Δ 40.1	Open pose

Loading PharmaFP-250 analysis…

Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.

Loading…

Edit compound

NMT-TY0622

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