Compound detail

SMILES: COc1cccc2c(-c3ccc4c(c3O)[C@@H](C)[NH2+][C@H](C)C4)c(C)c(-c3c(C)c(-c4ccc5c(c4O)[C@@H](C)[NH2+][C@H](C)C5)c4cccc(OC)c4c3O)c(O)c12

Formula: C46H50N2O6+2 | MW: 726.914

LogP: 7.58844000000001 | TPSA: 132.60000000000002

HBA/HBD: 6/6 | RotB: 5

InChIKey: RDYUUUNZMHSHKP-SAZLYLDSSA-P

Recognized patterns

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

Bio motif

Biphenyl ×3 H-bond acceptor O ×2 H-bond donor ×6 Gatekeeper aromatic ×6

Functional group

Phenol ×4 Aryl ether ×2 Ether ×2

Ring system

Benzene ×6 Naphthalene ×2

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.357608	-
DOCK_BASE_INTER_RANK	-0.478973	-
DOCK_BASE_INTER_RANK	-0.491703	-
DOCK_BASE_INTER_RANK	-0.456955	-
DOCK_BASE_INTER_RANK	-0.481828	-
DOCK_BASE_INTER_RANK	-0.460571	-
DOCK_BASE_INTER_RANK	-0.462654	-
DOCK_BASE_INTER_RANK	-0.394850	-
DOCK_BASE_INTER_RANK	-0.444097	-
DOCK_BASE_INTER_RANK	-0.507201	-
DOCK_BASE_INTER_RANK	-0.464673	-
DOCK_BASE_INTER_RANK	-0.451894	-
DOCK_BASE_INTER_RANK	-0.389581	-
DOCK_BASE_INTER_RANK	-0.464402	-
DOCK_BASE_INTER_RANK	-0.441797	-
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	30.000000	-
DOCK_CLASH_COUNT	30.000000	-
DOCK_CLASH_COUNT	33.000000	-
DOCK_CLASH_COUNT	32.000000	-
DOCK_CLASH_COUNT	31.000000	-
DOCK_CLASH_COUNT	29.000000	-
DOCK_CLASH_COUNT	31.000000	-
DOCK_CLASH_COUNT	31.000000	-
DOCK_CLASH_COUNT	32.000000	-
DOCK_CLASH_COUNT	31.000000	-
DOCK_CLASH_COUNT	30.000000	-
DOCK_CLASH_COUNT	30.000000	-
DOCK_CLASH_COUNT	30.000000	-
DOCK_CLASH_COUNT	29.000000	-
DOCK_CLASH_COUNT	32.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	16	-
DOCK_FINAL_RANK	3.375886	-
DOCK_FINAL_RANK	5.012881	-
DOCK_FINAL_RANK	3.349798	-
DOCK_FINAL_RANK	4.645856	-
DOCK_FINAL_RANK	5.444838	-
DOCK_FINAL_RANK	5.778532	-
DOCK_FINAL_RANK	5.678920	-
DOCK_FINAL_RANK	4.187701	-
DOCK_FINAL_RANK	5.330702	-
DOCK_FINAL_RANK	5.871725	-
DOCK_FINAL_RANK	4.138275	-
DOCK_FINAL_RANK	3.577925	-
DOCK_FINAL_RANK	5.700971	-
DOCK_FINAL_RANK	4.322987	-
DOCK_FINAL_RANK	5.437408	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA283	1	-
DOCK_IFP::A:ALA283	1	-
DOCK_IFP::A:ALA77	1	-
DOCK_IFP::A:ALA77	1	-
DOCK_IFP::A:ALA77	1	-
DOCK_IFP::A:ALA77	1	-
DOCK_IFP::A:ALA77	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG22	1	-
DOCK_IFP::A:ARG22	1	-
DOCK_IFP::A:ARG50	1	-
DOCK_IFP::A:ARG50	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ASN20	1	-
DOCK_IFP::A:ASN20	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASP44	1	-
DOCK_IFP::A:ASP44	1	-
DOCK_IFP::A:ASP47	1	-
DOCK_IFP::A:ASP47	1	-
DOCK_IFP::A:CYS26	1	-
DOCK_IFP::A:CYS26	1	-
DOCK_IFP::A:GLN341	1	-
DOCK_IFP::A:GLN341	1	-
DOCK_IFP::A:GLU343	1	-
DOCK_IFP::A:GLU343	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY215	1	-
DOCK_IFP::A:GLY215	1	-
DOCK_IFP::A:GLY215	1	-
DOCK_IFP::A:GLY215	1	-
DOCK_IFP::A:GLY215	1	-
DOCK_IFP::A:GLY85	1	-
DOCK_IFP::A:GLY85	1	-
DOCK_IFP::A:GLY85	1	-
DOCK_IFP::A:GLY85	1	-
DOCK_IFP::A:GLY85	1	-
DOCK_IFP::A:HIS461	1	-
DOCK_IFP::A:HIS461	1	-
DOCK_IFP::A:ILE403	1	-
DOCK_IFP::A:LEU25	1	-
DOCK_IFP::A:LEU25	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU382	1	-
DOCK_IFP::A:LEU382	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS407	1	-
DOCK_IFP::A:LYS407	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE83	1	-
DOCK_IFP::A:PHE83	1	-
DOCK_IFP::A:PHE83	1	-
DOCK_IFP::A:PHE83	1	-
DOCK_IFP::A:PHE83	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO344	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO462	1	-
DOCK_IFP::A:PRO462	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:SER87	1	-
DOCK_IFP::A:SER87	1	-
DOCK_IFP::A:SER87	1	-
DOCK_IFP::A:SER87	1	-
DOCK_IFP::A:SER87	1	-
DOCK_IFP::A:THR21	1	-
DOCK_IFP::A:THR21	1	-
DOCK_IFP::A:THR285	1	-
DOCK_IFP::A:THR285	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA77	1	-
DOCK_IFP::B:ALA77	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ASN208	1	-
DOCK_IFP::B:ASN245	1	-
DOCK_IFP::B:ASN245	1	-
DOCK_IFP::B:ASN245	1	-
DOCK_IFP::B:ASN245	1	-
DOCK_IFP::B:ASP84	1	-
DOCK_IFP::B:ASP84	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY246	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PHE83	1	-
DOCK_IFP::B:PHE83	1	-
DOCK_IFP::B:PHE83	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.627722	-
DOCK_MAX_CLASH_OVERLAP	0.627691	-
DOCK_MAX_CLASH_OVERLAP	0.628190	-
DOCK_MAX_CLASH_OVERLAP	0.627979	-
DOCK_MAX_CLASH_OVERLAP	0.627943	-
DOCK_MAX_CLASH_OVERLAP	0.628168	-
DOCK_MAX_CLASH_OVERLAP	0.628160	-
DOCK_MAX_CLASH_OVERLAP	0.628066	-
DOCK_MAX_CLASH_OVERLAP	0.628051	-
DOCK_MAX_CLASH_OVERLAP	0.628049	-
DOCK_MAX_CLASH_OVERLAP	0.628129	-
DOCK_MAX_CLASH_OVERLAP	0.628032	-
DOCK_MAX_CLASH_OVERLAP	0.627990	-
DOCK_MAX_CLASH_OVERLAP	0.627974	-
DOCK_MAX_CLASH_OVERLAP	0.627627	-
DOCK_POSE_COUNT	5	-
DOCK_POSE_COUNT	3	-
DOCK_POSE_COUNT	5	-
DOCK_POSE_COUNT	2	-
DOCK_PRE_RANK	5.351882	-
DOCK_PRE_RANK	4.214802	-
DOCK_PRE_RANK	5.533604	-
DOCK_PRE_RANK	4.571212	-
DOCK_PRE_RANK	4.089942	-
DOCK_PRE_RANK	5.660809	-
DOCK_PRE_RANK	5.624632	-
DOCK_PRE_RANK	4.054879	-
DOCK_PRE_RANK	4.913548	-
DOCK_PRE_RANK	5.359302	-
DOCK_PRE_RANK	3.188864	-
DOCK_PRE_RANK	3.464327	-
DOCK_PRE_RANK	3.257141	-
DOCK_PRE_RANK	5.796619	-
DOCK_PRE_RANK	5.209915	-
DOCK_PRIMARY_POSE_ID	8900	-
DOCK_PRIMARY_POSE_ID	12967	-
DOCK_PRIMARY_POSE_ID	9562	-
DOCK_PRIMARY_POSE_ID	10217	-
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_t20	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU467;A:HIS461;A:LEU399;A:LYS407;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:THR397	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA90;B:ARG74;B:ASN245;B:ASP84;B:GLY214;B:GLY215;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA77;A:ALA90;A:ARG74;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU467;A:ILE403;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER470;A:THR397;A:THR463	-
DOCK_RESIDUE_CONTACTS	A:ALA77;A:ALA90;A:ARG74;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA90;B:ARG74;B:ASP84;B:GLY214;B:GLY215;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA77;B:ALA90;B:ARG74;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA77;A:ALA90;A:ARG74;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA90;B:ARG74;B:ASN245;B:GLY214;B:GLY215;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA77;A:ALA90;A:ARG74;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA283;A:ARG22;A:ARG50;A:ASN20;A:ASP44;A:ASP47;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU382;A:SER282;A:THR21;A:THR285	-
DOCK_RESIDUE_CONTACTS	A:ALA77;A:ALA90;A:ARG74;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU466;A:HIS461;A:LEU399;A:LYS407;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:THR397	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA77;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA283;A:ARG22;A:ARG50;A:ASN20;A:ASP44;A:ASP47;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO344;A:SER282;A:THR21;A:THR285	-
DOCK_SCAFFOLD	c1ccc2c(-c3ccc4c(c3)C[NH2+]CC4)cc(-c3cc(-c4ccc5c(c4)C[NH2+]CC5)c4ccccc4c3)cc2c1	-
DOCK_SCAFFOLD	c1ccc2c(-c3ccc4c(c3)C[NH2+]CC4)cc(-c3cc(-c4ccc5c(c4)C[NH2+]CC5)c4ccccc4c3)cc2c1	-
DOCK_SCAFFOLD	c1ccc2c(-c3ccc4c(c3)C[NH2+]CC4)cc(-c3cc(-c4ccc5c(c4)C[NH2+]CC5)c4ccccc4c3)cc2c1	-
DOCK_SCAFFOLD	c1ccc2c(-c3ccc4c(c3)C[NH2+]CC4)cc(-c3cc(-c4ccc5c(c4)C[NH2+]CC5)c4ccccc4c3)cc2c1	-
DOCK_SCAFFOLD	c1ccc2c(-c3ccc4c(c3)C[NH2+]CC4)cc(-c3cc(-c4ccc5c(c4)C[NH2+]CC5)c4ccccc4c3)cc2c1	-
DOCK_SCAFFOLD	c1ccc2c(-c3ccc4c(c3)C[NH2+]CC4)cc(-c3cc(-c4ccc5c(c4)C[NH2+]CC5)c4ccccc4c3)cc2c1	-
DOCK_SCAFFOLD	c1ccc2c(-c3ccc4c(c3)C[NH2+]CC4)cc(-c3cc(-c4ccc5c(c4)C[NH2+]CC5)c4ccccc4c3)cc2c1	-
DOCK_SCAFFOLD	c1ccc2c(-c3ccc4c(c3)C[NH2+]CC4)cc(-c3cc(-c4ccc5c(c4)C[NH2+]CC5)c4ccccc4c3)cc2c1	-
DOCK_SCAFFOLD	c1ccc2c(-c3ccc4c(c3)C[NH2+]CC4)cc(-c3cc(-c4ccc5c(c4)C[NH2+]CC5)c4ccccc4c3)cc2c1	-
DOCK_SCAFFOLD	c1ccc2c(-c3ccc4c(c3)C[NH2+]CC4)cc(-c3cc(-c4ccc5c(c4)C[NH2+]CC5)c4ccccc4c3)cc2c1	-
DOCK_SCAFFOLD	c1ccc2c(-c3ccc4c(c3)C[NH2+]CC4)cc(-c3cc(-c4ccc5c(c4)C[NH2+]CC5)c4ccccc4c3)cc2c1	-
DOCK_SCAFFOLD	c1ccc2c(-c3ccc4c(c3)C[NH2+]CC4)cc(-c3cc(-c4ccc5c(c4)C[NH2+]CC5)c4ccccc4c3)cc2c1	-
DOCK_SCAFFOLD	c1ccc2c(-c3ccc4c(c3)C[NH2+]CC4)cc(-c3cc(-c4ccc5c(c4)C[NH2+]CC5)c4ccccc4c3)cc2c1	-
DOCK_SCAFFOLD	c1ccc2c(-c3ccc4c(c3)C[NH2+]CC4)cc(-c3cc(-c4ccc5c(c4)C[NH2+]CC5)c4ccccc4c3)cc2c1	-
DOCK_SCAFFOLD	c1ccc2c(-c3ccc4c(c3)C[NH2+]CC4)cc(-c3cc(-c4ccc5c(c4)C[NH2+]CC5)c4ccccc4c3)cc2c1	-
DOCK_SCORE	-26.191200	-
DOCK_SCORE	-28.797600	-
DOCK_SCORE	-29.366000	-
DOCK_SCORE	-24.181100	-
DOCK_SCORE	-27.181700	-
DOCK_SCORE	-22.287700	-
DOCK_SCORE	-28.297300	-
DOCK_SCORE	-20.234800	-
DOCK_SCORE	-29.307100	-
DOCK_SCORE	-25.950700	-
DOCK_SCORE	-28.912300	-
DOCK_SCORE	-28.037700	-
DOCK_SCORE	-25.733400	-
DOCK_SCORE	-29.959800	-
DOCK_SCORE	-25.852800	-
DOCK_SCORE_INTER	-24.870900	-
DOCK_SCORE_INTER	-26.552000	-
DOCK_SCORE_INTER	-25.864500	-
DOCK_SCORE_INTER	-26.018700	-
DOCK_SCORE_INTER	-25.092300	-
DOCK_SCORE_INTER	-25.077700	-
DOCK_SCORE_INTER	-27.388900	-
DOCK_SCORE_INTER	-24.402300	-
DOCK_SCORE_INTER	-24.983300	-
DOCK_SCORE_INTER	-24.675600	-
DOCK_SCORE_INTER	-21.037400	-
DOCK_SCORE_INTER	-23.981300	-
DOCK_SCORE_INTER	-19.310800	-
DOCK_SCORE_INTER	-23.857000	-
DOCK_SCORE_INTER	-21.321900	-
DOCK_SCORE_INTER_KCAL	-6.341839	-
DOCK_SCORE_INTER_KCAL	-5.727838	-
DOCK_SCORE_INTER_KCAL	-4.612307	-
DOCK_SCORE_INTER_KCAL	-6.541729	-
DOCK_SCORE_INTER_KCAL	-5.024699	-
DOCK_SCORE_INTER_KCAL	-5.698149	-
DOCK_SCORE_INTER_KCAL	-5.828392	-
DOCK_SCORE_INTER_KCAL	-5.940315	-
DOCK_SCORE_INTER_KCAL	-6.177632	-
DOCK_SCORE_INTER_KCAL	-5.989708	-
DOCK_SCORE_INTER_KCAL	-5.993195	-
DOCK_SCORE_INTER_KCAL	-5.092651	-
DOCK_SCORE_INTER_KCAL	-5.967161	-
DOCK_SCORE_INTER_KCAL	-6.214462	-
DOCK_SCORE_INTER_KCAL	-5.893668	-
DOCK_SCORE_INTER_NORM	-0.464673	-
DOCK_SCORE_INTER_NORM	-0.451894	-
DOCK_SCORE_INTER_NORM	-0.456955	-
DOCK_SCORE_INTER_NORM	-0.441797	-
DOCK_SCORE_INTER_NORM	-0.462654	-
DOCK_SCORE_INTER_NORM	-0.357608	-
DOCK_SCORE_INTER_NORM	-0.507201	-
DOCK_SCORE_INTER_NORM	-0.394850	-
DOCK_SCORE_INTER_NORM	-0.481828	-
DOCK_SCORE_INTER_NORM	-0.491703	-
DOCK_SCORE_INTER_NORM	-0.464402	-
DOCK_SCORE_INTER_NORM	-0.478973	-
DOCK_SCORE_INTER_NORM	-0.389581	-
DOCK_SCORE_INTER_NORM	-0.460571	-
DOCK_SCORE_INTER_NORM	-0.444097	-
DOCK_SCORE_INTRA	-0.280396	-
DOCK_SCORE_INTRA	-5.048110	-
DOCK_SCORE_INTRA	-0.112740	-
DOCK_SCORE_INTRA	-3.054340	-
DOCK_SCORE_INTRA	-6.868860	-
DOCK_SCORE_INTRA	-3.786040	-
DOCK_SCORE_INTRA	-0.466259	-
DOCK_SCORE_INTRA	-3.143740	-
DOCK_SCORE_INTRA	-4.395290	-
DOCK_SCORE_INTRA	-0.775064	-
DOCK_SCORE_INTRA	-1.901780	-
DOCK_SCORE_INTRA	-4.631560	-
DOCK_SCORE_INTRA	-0.966753	-
DOCK_SCORE_INTRA	-1.098840	-
DOCK_SCORE_INTRA	-4.931040	-
DOCK_SCORE_INTRA_KCAL	-0.230905	-
DOCK_SCORE_INTRA_KCAL	-0.066971	-
DOCK_SCORE_INTRA_KCAL	-1.640600	-
DOCK_SCORE_INTRA_KCAL	-0.750870	-
DOCK_SCORE_INTRA_KCAL	-1.177759	-
DOCK_SCORE_INTRA_KCAL	-0.185121	-
DOCK_SCORE_INTRA_KCAL	-1.205721	-
DOCK_SCORE_INTRA_KCAL	-1.106230	-
DOCK_SCORE_INTRA_KCAL	-0.729517	-
DOCK_SCORE_INTRA_KCAL	-0.454233	-
DOCK_SCORE_INTRA_KCAL	-0.262454	-
DOCK_SCORE_INTRA_KCAL	-0.026927	-
DOCK_SCORE_INTRA_KCAL	-0.904281	-
DOCK_SCORE_INTRA_KCAL	-1.049797	-
DOCK_SCORE_INTRA_KCAL	-0.111364	-
DOCK_SCORE_INTRA_NORM	-0.020349	-
DOCK_SCORE_INTRA_NORM	-0.035218	-
DOCK_SCORE_INTRA_NORM	-0.017903	-
DOCK_SCORE_INTRA_NORM	-0.005193	-
DOCK_SCORE_INTRA_NORM	-0.127201	-
DOCK_SCORE_INTRA_NORM	-0.002088	-
DOCK_SCORE_INTRA_NORM	-0.085770	-
DOCK_SCORE_INTRA_NORM	-0.070112	-
DOCK_SCORE_INTRA_NORM	-0.008634	-
DOCK_SCORE_INTRA_NORM	-0.091316	-
DOCK_SCORE_INTRA_NORM	-0.093483	-
DOCK_SCORE_INTRA_NORM	-0.081394	-
DOCK_SCORE_INTRA_NORM	-0.056562	-
DOCK_SCORE_INTRA_NORM	-0.014353	-
DOCK_SCORE_INTRA_NORM	-0.058217	-
DOCK_SCORE_KCAL	-4.833001	-
DOCK_SCORE_KCAL	-6.878192	-
DOCK_SCORE_KCAL	-6.758697	-
DOCK_SCORE_KCAL	-7.013952	-
DOCK_SCORE_KCAL	-6.905587	-
DOCK_SCORE_KCAL	-6.492240	-
DOCK_SCORE_KCAL	-6.174838	-
DOCK_SCORE_KCAL	-7.155778	-
DOCK_SCORE_KCAL	-6.146320	-
DOCK_SCORE_KCAL	-5.775559	-
DOCK_SCORE_KCAL	-6.198221	-
DOCK_SCORE_KCAL	-6.255663	-
DOCK_SCORE_KCAL	-6.999884	-
DOCK_SCORE_KCAL	-5.323328	-
DOCK_SCORE_KCAL	-6.696692	-
DOCK_SCORE_NORM	-0.476544	-
DOCK_SCORE_NORM	-0.554811	-
DOCK_SCORE_NORM	-0.478755	-
DOCK_SCORE_NORM	-0.503364	-
DOCK_SCORE_NORM	-0.535412	-
DOCK_SCORE_NORM	-0.480568	-
DOCK_SCORE_NORM	-0.524023	-
DOCK_SCORE_NORM	-0.533288	-
DOCK_SCORE_NORM	-0.485022	-
DOCK_SCORE_NORM	-0.374719	-
DOCK_SCORE_NORM	-0.447799	-
DOCK_SCORE_NORM	-0.412734	-
DOCK_SCORE_NORM	-0.519216	-
DOCK_SCORE_NORM	-0.543814	-
DOCK_SCORE_NORM	-0.542724	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.732109	-
DOCK_SCORE_RESTR	0.435941	-
DOCK_SCORE_RESTR	0.487605	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.766133	-
DOCK_SCORE_RESTR	0.751560	-
DOCK_SCORE_RESTR	0.000995	-
DOCK_SCORE_RESTR	0.977749	-
DOCK_SCORE_RESTR	0.738301	-
DOCK_SCORE_RESTR	0.714017	-
DOCK_SCORE_RESTR_NORM	0.008073	-
DOCK_SCORE_RESTR_NORM	0.013558	-
DOCK_SCORE_RESTR_NORM	0.013672	-
DOCK_SCORE_RESTR_NORM	0.013918	-
DOCK_SCORE_RESTR_NORM	0.000018	-
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	0.009030	-
DOCK_SCORE_RESTR_NORM	0.018107	-
DOCK_SCORE_RESTR_NORM	0.013222	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.014188	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_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	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C46H50N2O6+2	-
DOCK_SOURCE_FORMULA	C46H50N2O6+2	-
DOCK_SOURCE_FORMULA	C46H50N2O6+2	-
DOCK_SOURCE_FORMULA	C46H50N2O6+2	-
DOCK_SOURCE_FORMULA	C46H50N2O6+2	-
DOCK_SOURCE_FORMULA	C46H50N2O6+2	-
DOCK_SOURCE_FORMULA	C46H50N2O6+2	-
DOCK_SOURCE_FORMULA	C46H50N2O6+2	-
DOCK_SOURCE_FORMULA	C46H50N2O6+2	-
DOCK_SOURCE_FORMULA	C46H50N2O6+2	-
DOCK_SOURCE_FORMULA	C46H50N2O6+2	-
DOCK_SOURCE_FORMULA	C46H50N2O6+2	-
DOCK_SOURCE_FORMULA	C46H50N2O6+2	-
DOCK_SOURCE_FORMULA	C46H50N2O6+2	-
DOCK_SOURCE_FORMULA	C46H50N2O6+2	-
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	6.000000	-
DOCK_SOURCE_HBD	6.000000	-
DOCK_SOURCE_HBD	6.000000	-
DOCK_SOURCE_HBD	6.000000	-
DOCK_SOURCE_HBD	6.000000	-
DOCK_SOURCE_HBD	6.000000	-
DOCK_SOURCE_HBD	6.000000	-
DOCK_SOURCE_HBD	6.000000	-
DOCK_SOURCE_HBD	6.000000	-
DOCK_SOURCE_HBD	6.000000	-
DOCK_SOURCE_HBD	6.000000	-
DOCK_SOURCE_HBD	6.000000	-
DOCK_SOURCE_HBD	6.000000	-
DOCK_SOURCE_HBD	6.000000	-
DOCK_SOURCE_HBD	6.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_LOGP	7.588440	-
DOCK_SOURCE_LOGP	7.588440	-
DOCK_SOURCE_LOGP	7.588440	-
DOCK_SOURCE_LOGP	7.588440	-
DOCK_SOURCE_LOGP	7.588440	-
DOCK_SOURCE_LOGP	7.588440	-
DOCK_SOURCE_LOGP	7.588440	-
DOCK_SOURCE_LOGP	7.588440	-
DOCK_SOURCE_LOGP	7.588440	-
DOCK_SOURCE_LOGP	7.588440	-
DOCK_SOURCE_LOGP	7.588440	-
DOCK_SOURCE_LOGP	7.588440	-
DOCK_SOURCE_LOGP	7.588440	-
DOCK_SOURCE_LOGP	7.588440	-
DOCK_SOURCE_LOGP	7.588440	-
DOCK_SOURCE_MW	726.914000	-
DOCK_SOURCE_MW	726.914000	-
DOCK_SOURCE_MW	726.914000	-
DOCK_SOURCE_MW	726.914000	-
DOCK_SOURCE_MW	726.914000	-
DOCK_SOURCE_MW	726.914000	-
DOCK_SOURCE_MW	726.914000	-
DOCK_SOURCE_MW	726.914000	-
DOCK_SOURCE_MW	726.914000	-
DOCK_SOURCE_MW	726.914000	-
DOCK_SOURCE_MW	726.914000	-
DOCK_SOURCE_MW	726.914000	-
DOCK_SOURCE_MW	726.914000	-
DOCK_SOURCE_MW	726.914000	-
DOCK_SOURCE_MW	726.914000	-
DOCK_SOURCE_NAME	OHD_TbNat_143	-
DOCK_SOURCE_NAME	OHD_TbNat_141	-
DOCK_SOURCE_NAME	OHD_TbNat_143	-
DOCK_SOURCE_NAME	OHD_TbNat_144	-
DOCK_SOURCE_NAME	OHD_TbNat_148	-
DOCK_SOURCE_NAME	OHD_TbNat_143	-
DOCK_SOURCE_NAME	OHD_TbNat_141	-
DOCK_SOURCE_NAME	OHD_TbNat_148	-
DOCK_SOURCE_NAME	OHD_TbNat_142	-
DOCK_SOURCE_NAME	OHD_TbNat_141	-
DOCK_SOURCE_NAME	OHD_TbNat_142	-
DOCK_SOURCE_NAME	OHD_TbNat_148	-
DOCK_SOURCE_NAME	OHD_TbNat_144	-
DOCK_SOURCE_NAME	OHD_TbNat_141	-
DOCK_SOURCE_NAME	OHD_TbNat_142	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_TPSA	132.600000	-
DOCK_SOURCE_TPSA	132.600000	-
DOCK_SOURCE_TPSA	132.600000	-
DOCK_SOURCE_TPSA	132.600000	-
DOCK_SOURCE_TPSA	132.600000	-
DOCK_SOURCE_TPSA	132.600000	-
DOCK_SOURCE_TPSA	132.600000	-
DOCK_SOURCE_TPSA	132.600000	-
DOCK_SOURCE_TPSA	132.600000	-
DOCK_SOURCE_TPSA	132.600000	-
DOCK_SOURCE_TPSA	132.600000	-
DOCK_SOURCE_TPSA	132.600000	-
DOCK_SOURCE_TPSA	132.600000	-
DOCK_SOURCE_TPSA	132.600000	-
DOCK_SOURCE_TPSA	132.600000	-
DOCK_STRAIN_DELTA	78.074051	-
DOCK_STRAIN_DELTA	49.329967	-
DOCK_STRAIN_DELTA	45.772289	-
DOCK_STRAIN_DELTA	60.916426	-
DOCK_STRAIN_DELTA	47.194607	-
DOCK_STRAIN_DELTA	62.822515	-
DOCK_STRAIN_DELTA	46.471528	-
DOCK_STRAIN_DELTA	63.574759	-
DOCK_STRAIN_DELTA	53.092419	-
DOCK_STRAIN_DELTA	58.895403	-
DOCK_STRAIN_DELTA	45.963191	-
DOCK_STRAIN_DELTA	54.944437	-
DOCK_STRAIN_DELTA	55.546410	-
DOCK_STRAIN_DELTA	72.485336	-
DOCK_STRAIN_DELTA	62.445220	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T14	-
DOCK_TARGET	T15	-
DOCK_TARGET	T15	-
DOCK_TARGET	T20	-
DOCK_TARGET	T16	-
DOCK_TARGET	T16	-
DOCK_TARGET	T15	-
DOCK_TARGET	T16	-
DOCK_TARGET	T20	-
DOCK_TARGET	T16	-
DOCK_TARGET	T16	-
DOCK_TARGET	T15	-
DOCK_TARGET	T15	-
DOCK_TARGET	T20	-
DOCK_TARGET	T14	-
EXACT_MASS	726.36579016018	Da
FORMULA	C46H50N2O6+2	-
HBA	6	-
HBD	6	-
LOGP	7.58844000000001	-
MOL_WEIGHT	726.914	g/mol
QED_SCORE	0.10857758482617197	-
ROTATABLE_BONDS	5	-
TPSA	132.60000000000002	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
T16	T16	selection_import_t16	5 native pose available	3.3497979919415495	-26.1912	12	1.00	-	Best pose
T20	T20	selection_import_t20	3 native pose available	4.13827499297359	-24.1811	6	0.75	-	Best pose
T15	T15	selection_import_t15	5 native pose available	4.64585637414439	-29.366	11	0.85	-	Best pose
T14	T14	selection_import_t14	2 native pose available	5.437408225175003	-29.9598	6	0.40	-	Best pose

T16 — T16 5 poses · report selection_import_t16

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
55	3.3497979919415495	-0.464673	-26.1912	3	17	12	1.00	-	-	-	-	no	geometry warning; 30 clashes; 3 protein contact clashes; high strain Δ 78.1	Open pose
53	3.3758863606086744	-0.464402	-25.8528	4	17	12	1.00	-	-	-	-	no	geometry warning; 30 clashes; 3 protein contact clashes; high strain Δ 62.8	Open pose
54	3.577924600809405	-0.451894	-28.7976	3	17	12	1.00	-	-	-	-	no	geometry warning; 31 clashes; 4 protein contact clashes; high strain Δ 60.9	Open pose
56	4.18770120335156	-0.462654	-28.0377	3	17	12	1.00	-	-	-	-	no	geometry warning; 30 clashes; 1 protein clash; high strain Δ 54.9	Open pose
52	4.322987441457952	-0.456955	-29.3071	3	16	12	1.00	-	-	-	-	no	geometry warning; 31 clashes; 1 protein clash; high strain Δ 58.9	Open pose

T20 — T20 3 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
87	4.13827499297359	-0.389581	-24.1811	5	12	6	0.75	0.00	0.00	0.00	-	no	geometry warning; 33 clashes; 6 protein contact clashes; high strain Δ 49.3	Open pose
89	5.0128806381886335	-0.357608	-20.2348	8	11	8	1.00	1.00	1.00	1.00	-	no	geometry warning; 31 clashes; 1 protein clash; high strain Δ 55.5	Open pose
88	5.871724657289681	-0.39485	-22.2877	5	10	6	0.75	0.00	0.00	0.00	-	no	geometry warning; 32 clashes; 2 protein clashes; high strain Δ 46.0	Open pose

T15 — T15 5 poses · report selection_import_t15

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
74	4.64585637414439	-0.460571	-29.366	4	20	11	0.85	-	-	-	-	no	geometry warning; 32 clashes; 1 protein clash; high strain Δ 45.8	Open pose
72	5.3307022059735445	-0.507201	-27.1817	4	21	13	1.00	-	-	-	-	no	geometry warning; 29 clashes; 2 protein clashes; high strain Δ 63.6	Open pose
73	5.678919712128663	-0.491703	-25.9507	2	20	11	0.85	-	-	-	-	no	geometry warning; 29 clashes; 2 protein clashes; high strain Δ 72.5	Open pose
75	5.700971264321272	-0.478973	-28.9123	3	19	11	0.85	-	-	-	-	no	geometry warning; 31 clashes; 2 protein clashes; high strain Δ 46.5	Open pose
76	5.778532105396608	-0.481828	-25.7334	2	19	12	0.92	-	-	-	-	no	geometry warning; 30 clashes; 2 protein clashes; high strain Δ 62.4	Open pose

T14 — T14 2 poses · report selection_import_t14

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
91	5.437408225175003	-0.441797	-29.9598	7	15	6	0.40	0.17	0.20	0.20	-	no	geometry warning; 32 clashes; 1 protein clash; high strain Δ 47.2	Open pose
92	5.444837849737617	-0.444097	-28.2973	7	17	8	0.53	0.17	0.20	0.20	-	no	geometry warning; 30 clashes; 1 protein clash; high strain Δ 53.1	Open pose

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Structural Profile Fingerprint

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

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ADMET Profile

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

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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Edit compound

OHD_TbNat_141

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