Compound detail

SMILES: OCCCOc1ccc(Nc2ncnc3c(N/N=C/c4ccc(O)c(O)c4)ncnc23)cc1

Formula: C22H21N7O4 | MW: 447.45500000000015

LogP: 2.7818000000000014 | TPSA: 157.89999999999998

HBA/HBD: 11/5 | RotB: 9

InChIKey: FSJJMLPEAQEOIL-LUOAPIJWSA-N

Recognized patterns

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

Highlighted: 1 pattern Ionizable base Clear highlight

Bio motif

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

Functional group

Secondary amine Alcohol Phenol ×2 Aryl ether Imine Ether

Ring system

Benzene ×2 Pyrimidine ×2

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.895338	-
DOCK_BASE_INTER_RANK	-0.938460	-
DOCK_BASE_INTER_RANK	-0.835383	-
DOCK_BASE_INTER_RANK	-1.010390	-
DOCK_BASE_INTER_RANK	-1.037570	-
DOCK_BASE_INTER_RANK	-0.788752	-
DOCK_BASE_INTER_RANK	-0.830242	-
DOCK_BASE_INTER_RANK	-0.732155	-
DOCK_BASE_INTER_RANK	-0.932411	-
DOCK_BASE_INTER_RANK	-0.749907	-
DOCK_BASE_INTER_RANK	-0.827347	-
DOCK_BASE_INTER_RANK	-0.837107	-
DOCK_BASE_INTER_RANK	-0.778603	-
DOCK_BASE_INTER_RANK	-0.663488	-
DOCK_BASE_INTER_RANK	-0.810316	-
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	13.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CONTACT_COUNT	23.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	24.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	3.555221	-
DOCK_FINAL_RANK	1.245442	-
DOCK_FINAL_RANK	2.924227	-
DOCK_FINAL_RANK	2.885853	-
DOCK_FINAL_RANK	1.015587	-
DOCK_FINAL_RANK	5.169873	-
DOCK_FINAL_RANK	6.093306	-
DOCK_FINAL_RANK	3.002666	-
DOCK_FINAL_RANK	4.480606	-
DOCK_FINAL_RANK	3.979795	-
DOCK_FINAL_RANK	3.580320	-
DOCK_FINAL_RANK	4.019286	-
DOCK_FINAL_RANK	4.730901	-
DOCK_FINAL_RANK	3.327661	-
DOCK_FINAL_RANK	5.306786	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA111	1	-
DOCK_IFP::A:ALA15	1	-
DOCK_IFP::A:ALA18	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA212	1	-
DOCK_IFP::A:ALA284	1	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ALA363	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ALA77	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG154	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG22	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG287	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG331	1	-
DOCK_IFP::A:ARG342	1	-
DOCK_IFP::A:ARG361	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN125	1	-
DOCK_IFP::A:ASN175	1	-
DOCK_IFP::A:ASN193	1	-
DOCK_IFP::A:ASN327	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP116	1	-
DOCK_IFP::A:ASP13	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:ASP44	1	-
DOCK_IFP::A:ASP84	1	-
DOCK_IFP::A:ASP88	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS26	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLN186	1	-
DOCK_IFP::A:GLN341	1	-
DOCK_IFP::A:GLU135	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:GLU343	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU82	1	-
DOCK_IFP::A:GLY112	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY157	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY235	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY393	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:GLY85	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU208	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:LEU25	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU350	1	-
DOCK_IFP::A:LEU372	1	-
DOCK_IFP::A:LEU382	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS178	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:MET163	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET333	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:MET98	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE196	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE199	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE83	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO113	1	-
DOCK_IFP::A:PRO167	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO187	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:PRO275	1	-
DOCK_IFP::A:PRO338	1	-
DOCK_IFP::A:PRO340	1	-
DOCK_IFP::A:PRO344	1	-
DOCK_IFP::A:PRO373	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO88	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER195	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER227	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR117	1	-
DOCK_IFP::A:THR132	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR195	1	-
DOCK_IFP::A:THR21	1	-
DOCK_IFP::A:THR285	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR45	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TRP81	1	-
DOCK_IFP::A:TRP92	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:TYR17	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR331	1	-
DOCK_IFP::A:TYR34	1	-
DOCK_IFP::A:TYR370	1	-
DOCK_IFP::A:TYR371	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL164	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:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL392	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ALA77	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:ASP71	1	-
DOCK_IFP::B:CYS155	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLU82	1	-
DOCK_IFP::B:GLY157	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:LYS90	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PHE83	1	-
DOCK_IFP::B:PHE91	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:PRO187	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:SER76	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TRP81	1	-
DOCK_IFP::B:TRP92	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:TYR210	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:VAL88	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_MAX_CLASH_OVERLAP	0.676571	-
DOCK_MAX_CLASH_OVERLAP	0.680550	-
DOCK_MAX_CLASH_OVERLAP	0.676684	-
DOCK_MAX_CLASH_OVERLAP	0.676570	-
DOCK_MAX_CLASH_OVERLAP	0.689855	-
DOCK_MAX_CLASH_OVERLAP	0.679482	-
DOCK_MAX_CLASH_OVERLAP	0.676874	-
DOCK_MAX_CLASH_OVERLAP	0.676863	-
DOCK_MAX_CLASH_OVERLAP	0.676610	-
DOCK_MAX_CLASH_OVERLAP	0.676911	-
DOCK_MAX_CLASH_OVERLAP	0.680609	-
DOCK_MAX_CLASH_OVERLAP	0.676612	-
DOCK_MAX_CLASH_OVERLAP	0.676678	-
DOCK_MAX_CLASH_OVERLAP	0.676616	-
DOCK_MAX_CLASH_OVERLAP	0.676631	-
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	3.423196	-
DOCK_PRE_RANK	1.175132	-
DOCK_PRE_RANK	2.846422	-
DOCK_PRE_RANK	2.824772	-
DOCK_PRE_RANK	0.966837	-
DOCK_PRE_RANK	5.113517	-
DOCK_PRE_RANK	6.011101	-
DOCK_PRE_RANK	2.934624	-
DOCK_PRE_RANK	4.416263	-
DOCK_PRE_RANK	3.930822	-
DOCK_PRE_RANK	3.503909	-
DOCK_PRE_RANK	3.948530	-
DOCK_PRE_RANK	4.654998	-
DOCK_PRE_RANK	3.222476	-
DOCK_PRE_RANK	5.194092	-
DOCK_PRIMARY_POSE_ID	445	-
DOCK_PRIMARY_POSE_ID	1107	-
DOCK_PRIMARY_POSE_ID	1753	-
DOCK_PRIMARY_POSE_ID	3023	-
DOCK_PRIMARY_POSE_ID	5099	-
DOCK_PRIMARY_POSE_ID	5792	-
DOCK_PRIMARY_POSE_ID	6411	-
DOCK_PRIMARY_POSE_ID	7126	-
DOCK_PRIMARY_POSE_ID	8469	-
DOCK_PRIMARY_POSE_ID	9167	-
DOCK_PRIMARY_POSE_ID	9960	-
DOCK_PRIMARY_POSE_ID	10614	-
DOCK_PRIMARY_POSE_ID	11255	-
DOCK_PRIMARY_POSE_ID	11901	-
DOCK_PRIMARY_POSE_ID	13927	-
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_t08	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_REPORT_ID	selection_import_t14	-
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_t21	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TRP25;A:TYR122;A:TYR34;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:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG97;A:GLY157;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:GLN186;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:PRO187;A:SER227;A:THR184;A:THR195;A:TYR191;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA212;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:NAP301;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:TYR174;A:VAL164;A:VAL206;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:CYS155;B:GLY157;B:ILE45;B:LYS90;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ALA18;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:ASP44;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:SER46;A:THR45;A:THR74;A:TYR17;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ASN125;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN327;A:ASP332;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:LYS69;A:PHE196;A:PRO113;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR331;A:TYR389;A:VAL392	-
DOCK_RESIDUE_CONTACTS	A:ARG22;A:ARG342;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU350;A:LEU372;A:LEU382;A:PRO338;A:PRO340;A:PRO344;A:PRO373;A:THR21;A:THR285;A:TYR370;A:TYR371	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASP71;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:SER76;B:TRP81;B:TRP92;B:TYR210;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA77;A:ALA90;A:ARG74;A:ASN91;A:ASP84;A:GLU82;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TRP81;A:TRP92;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA284;A:ALA363;A:ARG287;A:ARG331;A:ARG361;A:CYS375;A:GLY197;A:GLY286;A:GLY376;A:ILE199;A:LEU332;A:MET333;A:PHE198;A:SER200;A:SER364;A:THR374;A:VAL362	-
DOCK_RESIDUE_CONTACTS	A:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:GLU135;A:HIS102;A:HIS138;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCORE	-24.495300	-
DOCK_SCORE	-24.412700	-
DOCK_SCORE	-20.981500	-
DOCK_SCORE	-27.488900	-
DOCK_SCORE	-29.172200	-
DOCK_SCORE	-19.250900	-
DOCK_SCORE	-14.898800	-
DOCK_SCORE	-19.336400	-
DOCK_SCORE	-28.953700	-
DOCK_SCORE	-21.557600	-
DOCK_SCORE	-20.098700	-
DOCK_SCORE	-23.017800	-
DOCK_SCORE	-23.055900	-
DOCK_SCORE	-20.265800	-
DOCK_SCORE	-22.446900	-
DOCK_SCORE_INTER	-29.546100	-
DOCK_SCORE_INTER	-30.969200	-
DOCK_SCORE_INTER	-27.567600	-
DOCK_SCORE_INTER	-33.342900	-
DOCK_SCORE_INTER	-34.239900	-
DOCK_SCORE_INTER	-26.028800	-
DOCK_SCORE_INTER	-27.398000	-
DOCK_SCORE_INTER	-24.161100	-
DOCK_SCORE_INTER	-30.769600	-
DOCK_SCORE_INTER	-24.746900	-
DOCK_SCORE_INTER	-27.302400	-
DOCK_SCORE_INTER	-27.624500	-
DOCK_SCORE_INTER	-25.693900	-
DOCK_SCORE_INTER	-21.895100	-
DOCK_SCORE_INTER	-26.740400	-
DOCK_SCORE_INTER_KCAL	-7.056968	-
DOCK_SCORE_INTER_KCAL	-7.396870	-
DOCK_SCORE_INTER_KCAL	-6.584411	-
DOCK_SCORE_INTER_KCAL	-7.963818	-
DOCK_SCORE_INTER_KCAL	-8.178063	-
DOCK_SCORE_INTER_KCAL	-6.216875	-
DOCK_SCORE_INTER_KCAL	-6.543903	-
DOCK_SCORE_INTER_KCAL	-5.770782	-
DOCK_SCORE_INTER_KCAL	-7.349196	-
DOCK_SCORE_INTER_KCAL	-5.910698	-
DOCK_SCORE_INTER_KCAL	-6.521069	-
DOCK_SCORE_INTER_KCAL	-6.598001	-
DOCK_SCORE_INTER_KCAL	-6.136885	-
DOCK_SCORE_INTER_KCAL	-5.229557	-
DOCK_SCORE_INTER_KCAL	-6.386838	-
DOCK_SCORE_INTER_NORM	-0.895338	-
DOCK_SCORE_INTER_NORM	-0.938460	-
DOCK_SCORE_INTER_NORM	-0.835383	-
DOCK_SCORE_INTER_NORM	-1.010390	-
DOCK_SCORE_INTER_NORM	-1.037570	-
DOCK_SCORE_INTER_NORM	-0.788752	-
DOCK_SCORE_INTER_NORM	-0.830242	-
DOCK_SCORE_INTER_NORM	-0.732155	-
DOCK_SCORE_INTER_NORM	-0.932411	-
DOCK_SCORE_INTER_NORM	-0.749907	-
DOCK_SCORE_INTER_NORM	-0.827347	-
DOCK_SCORE_INTER_NORM	-0.837107	-
DOCK_SCORE_INTER_NORM	-0.778603	-
DOCK_SCORE_INTER_NORM	-0.663488	-
DOCK_SCORE_INTER_NORM	-0.810316	-
DOCK_SCORE_INTRA	5.050810	-
DOCK_SCORE_INTRA	6.556490	-
DOCK_SCORE_INTRA	6.586080	-
DOCK_SCORE_INTRA	4.979300	-
DOCK_SCORE_INTRA	5.067710	-
DOCK_SCORE_INTRA	6.777870	-
DOCK_SCORE_INTRA	11.316700	-
DOCK_SCORE_INTRA	4.824700	-
DOCK_SCORE_INTRA	1.815920	-
DOCK_SCORE_INTRA	3.189310	-
DOCK_SCORE_INTRA	7.064700	-
DOCK_SCORE_INTRA	4.606790	-
DOCK_SCORE_INTRA	2.637990	-
DOCK_SCORE_INTRA	1.629300	-
DOCK_SCORE_INTRA	4.293580	-
DOCK_SCORE_INTRA_KCAL	1.206366	-
DOCK_SCORE_INTRA_KCAL	1.565991	-
DOCK_SCORE_INTRA_KCAL	1.573059	-
DOCK_SCORE_INTRA_KCAL	1.189286	-
DOCK_SCORE_INTRA_KCAL	1.210402	-
DOCK_SCORE_INTRA_KCAL	1.618867	-
DOCK_SCORE_INTRA_KCAL	2.702949	-
DOCK_SCORE_INTRA_KCAL	1.152360	-
DOCK_SCORE_INTRA_KCAL	0.433725	-
DOCK_SCORE_INTRA_KCAL	0.761754	-
DOCK_SCORE_INTRA_KCAL	1.687375	-
DOCK_SCORE_INTRA_KCAL	1.100313	-
DOCK_SCORE_INTRA_KCAL	0.630073	-
DOCK_SCORE_INTRA_KCAL	0.389152	-
DOCK_SCORE_INTRA_KCAL	1.025504	-
DOCK_SCORE_INTRA_NORM	0.153055	-
DOCK_SCORE_INTRA_NORM	0.198681	-
DOCK_SCORE_INTRA_NORM	0.199578	-
DOCK_SCORE_INTRA_NORM	0.150888	-
DOCK_SCORE_INTRA_NORM	0.153567	-
DOCK_SCORE_INTRA_NORM	0.205390	-
DOCK_SCORE_INTRA_NORM	0.342930	-
DOCK_SCORE_INTRA_NORM	0.146203	-
DOCK_SCORE_INTRA_NORM	0.055028	-
DOCK_SCORE_INTRA_NORM	0.096646	-
DOCK_SCORE_INTRA_NORM	0.214082	-
DOCK_SCORE_INTRA_NORM	0.139600	-
DOCK_SCORE_INTRA_NORM	0.079939	-
DOCK_SCORE_INTRA_NORM	0.049373	-
DOCK_SCORE_INTRA_NORM	0.130109	-
DOCK_SCORE_KCAL	-5.850604	-
DOCK_SCORE_KCAL	-5.830876	-
DOCK_SCORE_KCAL	-5.011347	-
DOCK_SCORE_KCAL	-6.565614	-
DOCK_SCORE_KCAL	-6.967663	-
DOCK_SCORE_KCAL	-4.598000	-
DOCK_SCORE_KCAL	-3.558519	-
DOCK_SCORE_KCAL	-4.618422	-
DOCK_SCORE_KCAL	-6.915475	-
DOCK_SCORE_KCAL	-5.148947	-
DOCK_SCORE_KCAL	-4.800494	-
DOCK_SCORE_KCAL	-5.497709	-
DOCK_SCORE_KCAL	-5.506809	-
DOCK_SCORE_KCAL	-4.840405	-
DOCK_SCORE_KCAL	-5.361352	-
DOCK_SCORE_NORM	-0.742283	-
DOCK_SCORE_NORM	-0.739778	-
DOCK_SCORE_NORM	-0.635804	-
DOCK_SCORE_NORM	-0.832998	-
DOCK_SCORE_NORM	-0.884005	-
DOCK_SCORE_NORM	-0.583362	-
DOCK_SCORE_NORM	-0.451478	-
DOCK_SCORE_NORM	-0.585952	-
DOCK_SCORE_NORM	-0.877383	-
DOCK_SCORE_NORM	-0.653261	-
DOCK_SCORE_NORM	-0.609051	-
DOCK_SCORE_NORM	-0.697508	-
DOCK_SCORE_NORM	-0.698664	-
DOCK_SCORE_NORM	-0.614115	-
DOCK_SCORE_NORM	-0.680208	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.874624	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	1.182500	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.139076	-
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	0.026504	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.035833	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.004214	-
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_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	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	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T13_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	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	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C22H21N7O4	-
DOCK_SOURCE_FORMULA	C22H21N7O4	-
DOCK_SOURCE_FORMULA	C22H21N7O4	-
DOCK_SOURCE_FORMULA	C22H21N7O4	-
DOCK_SOURCE_FORMULA	C22H21N7O4	-
DOCK_SOURCE_FORMULA	C22H21N7O4	-
DOCK_SOURCE_FORMULA	C22H21N7O4	-
DOCK_SOURCE_FORMULA	C22H21N7O4	-
DOCK_SOURCE_FORMULA	C22H21N7O4	-
DOCK_SOURCE_FORMULA	C22H21N7O4	-
DOCK_SOURCE_FORMULA	C22H21N7O4	-
DOCK_SOURCE_FORMULA	C22H21N7O4	-
DOCK_SOURCE_FORMULA	C22H21N7O4	-
DOCK_SOURCE_FORMULA	C22H21N7O4	-
DOCK_SOURCE_FORMULA	C22H21N7O4	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_HEAVY_ATOMS	33.000000	-
DOCK_SOURCE_LOGP	2.781800	-
DOCK_SOURCE_LOGP	2.781800	-
DOCK_SOURCE_LOGP	2.781800	-
DOCK_SOURCE_LOGP	2.781800	-
DOCK_SOURCE_LOGP	2.781800	-
DOCK_SOURCE_LOGP	2.781800	-
DOCK_SOURCE_LOGP	2.781800	-
DOCK_SOURCE_LOGP	2.781800	-
DOCK_SOURCE_LOGP	2.781800	-
DOCK_SOURCE_LOGP	2.781800	-
DOCK_SOURCE_LOGP	2.781800	-
DOCK_SOURCE_LOGP	2.781800	-
DOCK_SOURCE_LOGP	2.781800	-
DOCK_SOURCE_LOGP	2.781800	-
DOCK_SOURCE_LOGP	2.781800	-
DOCK_SOURCE_MW	447.455000	-
DOCK_SOURCE_MW	447.455000	-
DOCK_SOURCE_MW	447.455000	-
DOCK_SOURCE_MW	447.455000	-
DOCK_SOURCE_MW	447.455000	-
DOCK_SOURCE_MW	447.455000	-
DOCK_SOURCE_MW	447.455000	-
DOCK_SOURCE_MW	447.455000	-
DOCK_SOURCE_MW	447.455000	-
DOCK_SOURCE_MW	447.455000	-
DOCK_SOURCE_MW	447.455000	-
DOCK_SOURCE_MW	447.455000	-
DOCK_SOURCE_MW	447.455000	-
DOCK_SOURCE_MW	447.455000	-
DOCK_SOURCE_MW	447.455000	-
DOCK_SOURCE_NAME	OHD_MAC_49	-
DOCK_SOURCE_NAME	OHD_MAC_49	-
DOCK_SOURCE_NAME	OHD_MAC_49	-
DOCK_SOURCE_NAME	OHD_MAC_49	-
DOCK_SOURCE_NAME	OHD_MAC_49	-
DOCK_SOURCE_NAME	OHD_MAC_49	-
DOCK_SOURCE_NAME	OHD_MAC_49	-
DOCK_SOURCE_NAME	OHD_MAC_49	-
DOCK_SOURCE_NAME	OHD_MAC_49	-
DOCK_SOURCE_NAME	OHD_MAC_49	-
DOCK_SOURCE_NAME	OHD_MAC_49	-
DOCK_SOURCE_NAME	OHD_MAC_49	-
DOCK_SOURCE_NAME	OHD_MAC_49	-
DOCK_SOURCE_NAME	OHD_MAC_49	-
DOCK_SOURCE_NAME	OHD_MAC_49	-
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	157.900000	-
DOCK_SOURCE_TPSA	157.900000	-
DOCK_SOURCE_TPSA	157.900000	-
DOCK_SOURCE_TPSA	157.900000	-
DOCK_SOURCE_TPSA	157.900000	-
DOCK_SOURCE_TPSA	157.900000	-
DOCK_SOURCE_TPSA	157.900000	-
DOCK_SOURCE_TPSA	157.900000	-
DOCK_SOURCE_TPSA	157.900000	-
DOCK_SOURCE_TPSA	157.900000	-
DOCK_SOURCE_TPSA	157.900000	-
DOCK_SOURCE_TPSA	157.900000	-
DOCK_SOURCE_TPSA	157.900000	-
DOCK_SOURCE_TPSA	157.900000	-
DOCK_SOURCE_TPSA	157.900000	-
DOCK_STRAIN_DELTA	67.682944	-
DOCK_STRAIN_DELTA	43.958863	-
DOCK_STRAIN_DELTA	47.071978	-
DOCK_STRAIN_DELTA	39.950107	-
DOCK_STRAIN_DELTA	34.157027	-
DOCK_STRAIN_DELTA	37.801275	-
DOCK_STRAIN_DELTA	48.852957	-
DOCK_STRAIN_DELTA	42.993470	-
DOCK_STRAIN_DELTA	41.392830	-
DOCK_STRAIN_DELTA	34.267459	-
DOCK_STRAIN_DELTA	46.500591	-
DOCK_STRAIN_DELTA	44.146939	-
DOCK_STRAIN_DELTA	46.292173	-
DOCK_STRAIN_DELTA	57.767199	-
DOCK_STRAIN_DELTA	60.580137	-
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	T01	-
DOCK_TARGET	T02	-
DOCK_TARGET	T03	-
DOCK_TARGET	T05	-
DOCK_TARGET	T08	-
DOCK_TARGET	T09	-
DOCK_TARGET	T10	-
DOCK_TARGET	T11	-
DOCK_TARGET	T13	-
DOCK_TARGET	T14	-
DOCK_TARGET	T15	-
DOCK_TARGET	T16	-
DOCK_TARGET	T17	-
DOCK_TARGET	T18	-
DOCK_TARGET	T21	-
EXACT_MASS	447.16550215200004	Da
FORMULA	C22H21N7O4	-
HBA	11	-
HBD	5	-
LOGP	2.7818000000000014	-
MOL_WEIGHT	447.45500000000015	g/mol
QED_SCORE	0.111761753932417	-
ROTATABLE_BONDS	9	-
TPSA	157.89999999999998	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
T21	T21	selection_import_t21	1	5.306786399993182	-22.4469	-	-	-	Best pose

T21 — T21 1 poses · report selection_import_t21

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
369	5.306786399993182	-0.810316	-22.4469	16	17	-	-	-	-	-	-	no	geometry warning; 13 clashes; 3 protein clashes; high strain Δ 60.6	Open pose

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Structural Profile Fingerprint

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

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ADMET Profile

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

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3D Conformer

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

Open receptor–ligand complex

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

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Edit compound

OHD_MAC_49

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