Compound detail

SMILES: O/C(=N\N=C/c1ccc(O)c(O)c1)c1ccc(CSc2cccc3cccnc23)cc1

Formula: C24H19N3O3S | MW: 429.50100000000015

LogP: 5.277000000000005 | TPSA: 98.30000000000001

HBA/HBD: 6/3 | RotB: 6

InChIKey: LPMTXYXHUWBBOH-WGARJPEWSA-N

Recognized patterns

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

Bio motif

Catechol H-bond acceptor N ×3 H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator

Functional group

Phenol ×2 Sulfide Imine ×2

Ring system

Benzene ×3 Pyridine Quinoline

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.896059	-
DOCK_BASE_INTER_RANK	-0.947142	-
DOCK_BASE_INTER_RANK	-0.998852	-
DOCK_BASE_INTER_RANK	-0.930582	-
DOCK_BASE_INTER_RANK	-0.737507	-
DOCK_BASE_INTER_RANK	-1.099430	-
DOCK_BASE_INTER_RANK	-1.059010	-
DOCK_BASE_INTER_RANK	-0.919152	-
DOCK_BASE_INTER_RANK	-0.997616	-
DOCK_BASE_INTER_RANK	-0.767574	-
DOCK_BASE_INTER_RANK	-0.750125	-
DOCK_BASE_INTER_RANK	-0.862379	-
DOCK_BASE_INTER_RANK	-0.713014	-
DOCK_BASE_INTER_RANK	-1.037650	-
DOCK_BASE_INTER_RANK	-0.824135	-
DOCK_BASE_INTER_RANK	-0.798773	-
DOCK_BASE_INTER_RANK	-1.069660	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	9.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	29.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	14	-
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_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	2.272726	-
DOCK_FINAL_RANK	2.791218	-
DOCK_FINAL_RANK	2.719175	-
DOCK_FINAL_RANK	2.595706	-
DOCK_FINAL_RANK	2.749431	-
DOCK_FINAL_RANK	1.123128	-
DOCK_FINAL_RANK	3.627963	-
DOCK_FINAL_RANK	1.476373	-
DOCK_FINAL_RANK	2.923844	-
DOCK_FINAL_RANK	5.080934	-
DOCK_FINAL_RANK	2.861736	-
DOCK_FINAL_RANK	4.001908	-
DOCK_FINAL_RANK	2.784393	-
DOCK_FINAL_RANK	1.276767	-
DOCK_FINAL_RANK	3.203025	-
DOCK_FINAL_RANK	2.906355	-
DOCK_FINAL_RANK	5.444084	-
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_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_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_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA158	1	-
DOCK_IFP::A:ALA24	1	-
DOCK_IFP::A:ALA284	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ALA70	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ARG287	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ARG92	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN126	1	-
DOCK_IFP::A:ASN208	1	-
DOCK_IFP::A:ASN245	1	-
DOCK_IFP::A:ASN41	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP129	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:ASP68	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:GLN220	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLN56	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU348	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU43	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLU50	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY195	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY246	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY47	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY71	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS461	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE46	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU130	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	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:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU350	1	-
DOCK_IFP::A:LEU372	1	-
DOCK_IFP::A:LEU382	1	-
DOCK_IFP::A:LEU39	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS127	1	-
DOCK_IFP::A:LYS159	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS89	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:MET333	1	-
DOCK_IFP::A:MET386	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:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE38	1	-
DOCK_IFP::A:PHE383	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:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO115	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO26	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO338	1	-
DOCK_IFP::A:PRO340	1	-
DOCK_IFP::A:PRO344	1	-
DOCK_IFP::A:PRO373	1	-
DOCK_IFP::A:PRO52	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO88	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:PRO93	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER157	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER22	1	-
DOCK_IFP::A:SER227	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR45	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR69	1	-
DOCK_IFP::A:THR71	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR114	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR370	1	-
DOCK_IFP::A:TYR371	1	-
DOCK_IFP::A:TYR98	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL49	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:SER44	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::B:VAL87	1	-
DOCK_IFP::C:ARG228	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ASP330	1	-
DOCK_IFP::C:GLY197	1	-
DOCK_IFP::C:GLY286	1	-
DOCK_IFP::C:LEU227	1	-
DOCK_IFP::C:LEU332	1	-
DOCK_IFP::C:MET333	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE198	1	-
DOCK_IFP::C:PHE230	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_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.639885	-
DOCK_MAX_CLASH_OVERLAP	0.639898	-
DOCK_MAX_CLASH_OVERLAP	0.644715	-
DOCK_MAX_CLASH_OVERLAP	0.640154	-
DOCK_MAX_CLASH_OVERLAP	0.639911	-
DOCK_MAX_CLASH_OVERLAP	0.639921	-
DOCK_MAX_CLASH_OVERLAP	0.639881	-
DOCK_MAX_CLASH_OVERLAP	0.640121	-
DOCK_MAX_CLASH_OVERLAP	0.640214	-
DOCK_MAX_CLASH_OVERLAP	0.640149	-
DOCK_MAX_CLASH_OVERLAP	0.639892	-
DOCK_MAX_CLASH_OVERLAP	0.640160	-
DOCK_MAX_CLASH_OVERLAP	0.640166	-
DOCK_MAX_CLASH_OVERLAP	0.640128	-
DOCK_MAX_CLASH_OVERLAP	0.640071	-
DOCK_MAX_CLASH_OVERLAP	0.640786	-
DOCK_MAX_CLASH_OVERLAP	0.640118	-
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_POSE_COUNT	1	-
DOCK_PRE_RANK	2.233234	-
DOCK_PRE_RANK	2.748667	-
DOCK_PRE_RANK	2.682094	-
DOCK_PRE_RANK	2.569401	-
DOCK_PRE_RANK	2.707532	-
DOCK_PRE_RANK	1.079864	-
DOCK_PRE_RANK	3.579209	-
DOCK_PRE_RANK	1.445923	-
DOCK_PRE_RANK	2.903004	-
DOCK_PRE_RANK	5.043713	-
DOCK_PRE_RANK	2.820249	-
DOCK_PRE_RANK	3.978509	-
DOCK_PRE_RANK	2.760161	-
DOCK_PRE_RANK	1.235489	-
DOCK_PRE_RANK	3.168279	-
DOCK_PRE_RANK	2.871208	-
DOCK_PRE_RANK	5.413237	-
DOCK_PRIMARY_POSE_ID	505	-
DOCK_PRIMARY_POSE_ID	1178	-
DOCK_PRIMARY_POSE_ID	1835	-
DOCK_PRIMARY_POSE_ID	3122	-
DOCK_PRIMARY_POSE_ID	3818	-
DOCK_PRIMARY_POSE_ID	4493	-
DOCK_PRIMARY_POSE_ID	5198	-
DOCK_PRIMARY_POSE_ID	5879	-
DOCK_PRIMARY_POSE_ID	7215	-
DOCK_PRIMARY_POSE_ID	9266	-
DOCK_PRIMARY_POSE_ID	10684	-
DOCK_PRIMARY_POSE_ID	11341	-
DOCK_PRIMARY_POSE_ID	12000	-
DOCK_PRIMARY_POSE_ID	12627	-
DOCK_PRIMARY_POSE_ID	13347	-
DOCK_PRIMARY_POSE_ID	14026	-
DOCK_PRIMARY_POSE_ID	14696	-
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_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_t07	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t14	-
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_REPORT_ID	selection_import_t22	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG48;A:ARG92;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:TRP47;A:VAL49	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:PRO115;A:SER227;A:TYR114;A:TYR191;A:TYR194;A:VAL230	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG59;A:GLN56;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:TYR166;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;D:HIS267	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:TYR98;A:VAL206;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:SER44;B:SER86;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ARG337;A:ASP243;A:ASP385;A:GLU348;A:GLU384;A:LEU339;A:LEU350;A:LEU372;A:LEU382;A:MET386;A:PHE383;A:PRO338;A:PRO340;A:PRO344;A:PRO373;A:TYR370;A:TYR371;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ALA90;A:ARG74;A:ASN208;A:ASN245;A:GLY246;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA284;A:ARG228;A:ARG287;A:GLY195;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:ILE199;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_RESIDUE_CONTACTS	C:ARG228;C:ARG287;C:ASP330;C:GLY197;C:GLY286;C:LEU227;C:LEU332;C:MET333;C:NDP800;C:PHE198;C:PHE230	-
DOCK_RESIDUE_CONTACTS	A:GLU466;A:GLU467;A:HIS461;A:MET393;A:MET471;A:PHE396;A:SER394;A:SER395;A:SER470	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46	-
DOCK_RESIDUE_CONTACTS	A:ALA158;A:ALA24;A:ALA40;A:ALA70;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR45;A:THR69	-
DOCK_SCAFFOLD	C(=NN=Cc1ccc(CSc2cccc3cccnc23)cc1)c1ccccc1	-
DOCK_SCAFFOLD	C(=NN=Cc1ccc(CSc2cccc3cccnc23)cc1)c1ccccc1	-
DOCK_SCAFFOLD	C(=NN=Cc1ccc(CSc2cccc3cccnc23)cc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1	-
DOCK_SCAFFOLD	C(=NN=Cc1ccc(CSc2cccc3cccnc23)cc1)c1ccccc1	-
DOCK_SCAFFOLD	C(=NN=Cc1ccc(CSc2cccc3cccnc23)cc1)c1ccccc1	-
DOCK_SCAFFOLD	C(=NN=Cc1ccc(CSc2cccc3cccnc23)cc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1	-
DOCK_SCAFFOLD	C(=NN=Cc1ccc(CSc2cccc3cccnc23)cc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1	-
DOCK_SCORE	-31.121200	-
DOCK_SCORE	-35.281800	-
DOCK_SCORE	-30.514900	-
DOCK_SCORE	-22.169100	-
DOCK_SCORE	-24.997400	-
DOCK_SCORE	-35.012700	-
DOCK_SCORE	-33.389200	-
DOCK_SCORE	-22.554700	-
DOCK_SCORE	-30.379300	-
DOCK_SCORE	-22.075700	-
DOCK_SCORE	-25.100300	-
DOCK_SCORE	-25.657700	-
DOCK_SCORE	-21.158000	-
DOCK_SCORE	-27.466500	-
DOCK_SCORE	-23.568600	-
DOCK_SCORE	-25.688600	-
DOCK_SCORE	-30.875300	-
DOCK_SCORE_INTER	-27.777800	-
DOCK_SCORE_INTER	-29.361400	-
DOCK_SCORE_INTER	-30.964400	-
DOCK_SCORE_INTER	-28.848100	-
DOCK_SCORE_INTER	-22.862700	-
DOCK_SCORE_INTER	-34.082300	-
DOCK_SCORE_INTER	-32.829300	-
DOCK_SCORE_INTER	-28.493700	-
DOCK_SCORE_INTER	-30.926100	-
DOCK_SCORE_INTER	-23.794800	-
DOCK_SCORE_INTER	-23.253900	-
DOCK_SCORE_INTER	-26.733800	-
DOCK_SCORE_INTER	-22.103400	-
DOCK_SCORE_INTER	-32.167300	-
DOCK_SCORE_INTER	-25.548200	-
DOCK_SCORE_INTER	-24.762000	-
DOCK_SCORE_INTER	-33.159300	-
DOCK_SCORE_INTER_KCAL	-6.634616	-
DOCK_SCORE_INTER_KCAL	-7.012853	-
DOCK_SCORE_INTER_KCAL	-7.395723	-
DOCK_SCORE_INTER_KCAL	-6.890253	-
DOCK_SCORE_INTER_KCAL	-5.460664	-
DOCK_SCORE_INTER_KCAL	-8.140421	-
DOCK_SCORE_INTER_KCAL	-7.841147	-
DOCK_SCORE_INTER_KCAL	-6.805606	-
DOCK_SCORE_INTER_KCAL	-7.386575	-
DOCK_SCORE_INTER_KCAL	-5.683293	-
DOCK_SCORE_INTER_KCAL	-5.554101	-
DOCK_SCORE_INTER_KCAL	-6.385261	-
DOCK_SCORE_INTER_KCAL	-5.279309	-
DOCK_SCORE_INTER_KCAL	-7.683031	-
DOCK_SCORE_INTER_KCAL	-6.102085	-
DOCK_SCORE_INTER_KCAL	-5.914305	-
DOCK_SCORE_INTER_KCAL	-7.919966	-
DOCK_SCORE_INTER_NORM	-0.896059	-
DOCK_SCORE_INTER_NORM	-0.947142	-
DOCK_SCORE_INTER_NORM	-0.998852	-
DOCK_SCORE_INTER_NORM	-0.930582	-
DOCK_SCORE_INTER_NORM	-0.737507	-
DOCK_SCORE_INTER_NORM	-1.099430	-
DOCK_SCORE_INTER_NORM	-1.059010	-
DOCK_SCORE_INTER_NORM	-0.919152	-
DOCK_SCORE_INTER_NORM	-0.997616	-
DOCK_SCORE_INTER_NORM	-0.767574	-
DOCK_SCORE_INTER_NORM	-0.750125	-
DOCK_SCORE_INTER_NORM	-0.862379	-
DOCK_SCORE_INTER_NORM	-0.713014	-
DOCK_SCORE_INTER_NORM	-1.037650	-
DOCK_SCORE_INTER_NORM	-0.824135	-
DOCK_SCORE_INTER_NORM	-0.798773	-
DOCK_SCORE_INTER_NORM	-1.069660	-
DOCK_SCORE_INTRA	-3.343410	-
DOCK_SCORE_INTRA	-5.920370	-
DOCK_SCORE_INTRA	0.449461	-
DOCK_SCORE_INTRA	6.678940	-
DOCK_SCORE_INTRA	-3.545330	-
DOCK_SCORE_INTRA	-0.930313	-
DOCK_SCORE_INTRA	-0.559949	-
DOCK_SCORE_INTRA	5.938980	-
DOCK_SCORE_INTRA	0.546786	-
DOCK_SCORE_INTRA	1.700610	-
DOCK_SCORE_INTRA	-1.846390	-
DOCK_SCORE_INTRA	0.920241	-
DOCK_SCORE_INTRA	0.945403	-
DOCK_SCORE_INTRA	4.700780	-
DOCK_SCORE_INTRA	1.979610	-
DOCK_SCORE_INTRA	-0.926640	-
DOCK_SCORE_INTRA	2.284070	-
DOCK_SCORE_INTRA_KCAL	-0.798560	-
DOCK_SCORE_INTRA_KCAL	-1.414057	-
DOCK_SCORE_INTRA_KCAL	0.107352	-
DOCK_SCORE_INTRA_KCAL	1.595238	-
DOCK_SCORE_INTRA_KCAL	-0.846788	-
DOCK_SCORE_INTRA_KCAL	-0.222202	-
DOCK_SCORE_INTRA_KCAL	-0.133742	-
DOCK_SCORE_INTRA_KCAL	1.418502	-
DOCK_SCORE_INTRA_KCAL	0.130598	-
DOCK_SCORE_INTRA_KCAL	0.406184	-
DOCK_SCORE_INTRA_KCAL	-0.441003	-
DOCK_SCORE_INTRA_KCAL	0.219796	-
DOCK_SCORE_INTRA_KCAL	0.225806	-
DOCK_SCORE_INTRA_KCAL	1.122762	-
DOCK_SCORE_INTRA_KCAL	0.472822	-
DOCK_SCORE_INTRA_KCAL	-0.221324	-
DOCK_SCORE_INTRA_KCAL	0.545541	-
DOCK_SCORE_INTRA_NORM	-0.107852	-
DOCK_SCORE_INTRA_NORM	-0.190980	-
DOCK_SCORE_INTRA_NORM	0.014499	-
DOCK_SCORE_INTRA_NORM	0.215450	-
DOCK_SCORE_INTRA_NORM	-0.114365	-
DOCK_SCORE_INTRA_NORM	-0.030010	-
DOCK_SCORE_INTRA_NORM	-0.018063	-
DOCK_SCORE_INTRA_NORM	0.191580	-
DOCK_SCORE_INTRA_NORM	0.017638	-
DOCK_SCORE_INTRA_NORM	0.054858	-
DOCK_SCORE_INTRA_NORM	-0.059561	-
DOCK_SCORE_INTRA_NORM	0.029685	-
DOCK_SCORE_INTRA_NORM	0.030497	-
DOCK_SCORE_INTRA_NORM	0.151638	-
DOCK_SCORE_INTRA_NORM	0.063858	-
DOCK_SCORE_INTRA_NORM	-0.029892	-
DOCK_SCORE_INTRA_NORM	0.073680	-
DOCK_SCORE_KCAL	-7.433174	-
DOCK_SCORE_KCAL	-8.426917	-
DOCK_SCORE_KCAL	-7.288362	-
DOCK_SCORE_KCAL	-5.295001	-
DOCK_SCORE_KCAL	-5.970529	-
DOCK_SCORE_KCAL	-8.362643	-
DOCK_SCORE_KCAL	-7.974877	-
DOCK_SCORE_KCAL	-5.387100	-
DOCK_SCORE_KCAL	-7.255974	-
DOCK_SCORE_KCAL	-5.272693	-
DOCK_SCORE_KCAL	-5.995106	-
DOCK_SCORE_KCAL	-6.128239	-
DOCK_SCORE_KCAL	-5.053504	-
DOCK_SCORE_KCAL	-6.560264	-
DOCK_SCORE_KCAL	-5.629266	-
DOCK_SCORE_KCAL	-6.135619	-
DOCK_SCORE_KCAL	-7.374442	-
DOCK_SCORE_NORM	-1.003910	-
DOCK_SCORE_NORM	-1.138120	-
DOCK_SCORE_NORM	-0.984353	-
DOCK_SCORE_NORM	-0.715133	-
DOCK_SCORE_NORM	-0.806367	-
DOCK_SCORE_NORM	-1.129440	-
DOCK_SCORE_NORM	-1.077070	-
DOCK_SCORE_NORM	-0.727572	-
DOCK_SCORE_NORM	-0.979978	-
DOCK_SCORE_NORM	-0.712121	-
DOCK_SCORE_NORM	-0.809686	-
DOCK_SCORE_NORM	-0.827669	-
DOCK_SCORE_NORM	-0.682517	-
DOCK_SCORE_NORM	-0.886016	-
DOCK_SCORE_NORM	-0.760277	-
DOCK_SCORE_NORM	-0.828665	-
DOCK_SCORE_NORM	-0.995977	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	1.410680	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.018448	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.155774	-
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	0.045506	-
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	0.000595	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.005025	-
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	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_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_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_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	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_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	T14_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_FILE	T22_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_LOGP	5.277000	-
DOCK_SOURCE_LOGP	5.277000	-
DOCK_SOURCE_LOGP	5.277000	-
DOCK_SOURCE_LOGP	4.702200	-
DOCK_SOURCE_LOGP	5.277000	-
DOCK_SOURCE_LOGP	5.277000	-
DOCK_SOURCE_LOGP	5.277000	-
DOCK_SOURCE_LOGP	4.702200	-
DOCK_SOURCE_LOGP	4.702200	-
DOCK_SOURCE_LOGP	4.702200	-
DOCK_SOURCE_LOGP	5.277000	-
DOCK_SOURCE_LOGP	4.702200	-
DOCK_SOURCE_LOGP	4.702200	-
DOCK_SOURCE_LOGP	4.702200	-
DOCK_SOURCE_LOGP	4.702200	-
DOCK_SOURCE_LOGP	4.702200	-
DOCK_SOURCE_LOGP	4.702200	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
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_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	98.300000	-
DOCK_SOURCE_TPSA	98.300000	-
DOCK_SOURCE_TPSA	98.300000	-
DOCK_SOURCE_TPSA	94.810000	-
DOCK_SOURCE_TPSA	98.300000	-
DOCK_SOURCE_TPSA	98.300000	-
DOCK_SOURCE_TPSA	98.300000	-
DOCK_SOURCE_TPSA	94.810000	-
DOCK_SOURCE_TPSA	94.810000	-
DOCK_SOURCE_TPSA	94.810000	-
DOCK_SOURCE_TPSA	98.300000	-
DOCK_SOURCE_TPSA	94.810000	-
DOCK_SOURCE_TPSA	94.810000	-
DOCK_SOURCE_TPSA	94.810000	-
DOCK_SOURCE_TPSA	94.810000	-
DOCK_SOURCE_TPSA	94.810000	-
DOCK_SOURCE_TPSA	94.810000	-
DOCK_STRAIN_DELTA	29.296345	-
DOCK_STRAIN_DELTA	30.965706	-
DOCK_STRAIN_DELTA	27.926079	-
DOCK_STRAIN_DELTA	20.986756	-
DOCK_STRAIN_DELTA	30.616421	-
DOCK_STRAIN_DELTA	31.345676	-
DOCK_STRAIN_DELTA	34.158351	-
DOCK_STRAIN_DELTA	23.845987	-
DOCK_STRAIN_DELTA	16.676736	-
DOCK_STRAIN_DELTA	28.006716	-
DOCK_STRAIN_DELTA	30.393322	-
DOCK_STRAIN_DELTA	18.787237	-
DOCK_STRAIN_DELTA	19.437206	-
DOCK_STRAIN_DELTA	30.279744	-
DOCK_STRAIN_DELTA	26.546881	-
DOCK_STRAIN_DELTA	26.787849	-
DOCK_STRAIN_DELTA	24.105485	-
DOCK_STRAIN_OK	1	-
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	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T01	-
DOCK_TARGET	T02	-
DOCK_TARGET	T03	-
DOCK_TARGET	T05	-
DOCK_TARGET	T06	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T09	-
DOCK_TARGET	T11	-
DOCK_TARGET	T14	-
DOCK_TARGET	T16	-
DOCK_TARGET	T17	-
DOCK_TARGET	T18	-
DOCK_TARGET	T19	-
DOCK_TARGET	T20	-
DOCK_TARGET	T21	-
DOCK_TARGET	T22	-
EXACT_MASS	429.11471246800005	Da
FORMULA	C24H19N3O3S	-
HBA	6	-
HBD	3	-
LOGP	5.277000000000005	-
MOL_WEIGHT	429.50100000000015	g/mol
QED_SCORE	0.1273831230134921	-
ROTATABLE_BONDS	6	-
TPSA	98.30000000000001	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
T17	T17	selection_import_t17	1	4.00190802340201	-25.6577	-	-	-	Best pose

T17 — T17 1 poses · report selection_import_t17

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
498	4.00190802340201	-0.862379	-25.6577	7	17	-	-	-	-	-	-	no	geometry warning; 16 clashes; 1 protein clash	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

Z44847963

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