Compound detail

SMILES: C=CCc1cc(Cn2cc(-c3nc4ccccc4c(=O)[nH]3)nn2)c(O)c(OC)c1

Formula: C21H19N5O3 | MW: 389.4150000000002

LogP: 2.6726 | TPSA: 105.92

HBA/HBD: 6/2 | RotB: 6

InChIKey: TUFMQUOTPHLXAK-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern ATP mimic pyrimidine Clear highlight

Bio motif

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

Functional group

Phenol Aryl ether Ether Alkene Vinyl

Ring system

Benzene ×2 Pyrimidine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.881351	-
DOCK_BASE_INTER_RANK	-0.806037	-
DOCK_BASE_INTER_RANK	-1.227860	-
DOCK_BASE_INTER_RANK	-0.871750	-
DOCK_BASE_INTER_RANK	-0.872994	-
DOCK_BASE_INTER_RANK	-0.943091	-
DOCK_BASE_INTER_RANK	-0.761658	-
DOCK_BASE_INTER_RANK	-1.109310	-
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	10.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	19	-
DOCK_FINAL_RANK	1.107016	-
DOCK_FINAL_RANK	1.697287	-
DOCK_FINAL_RANK	3.303133	-
DOCK_FINAL_RANK	1.615874	-
DOCK_FINAL_RANK	3.095614	-
DOCK_FINAL_RANK	2.616839	-
DOCK_FINAL_RANK	3.113799	-
DOCK_FINAL_RANK	2.978630	-
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_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:ALA212	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ARG100	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLN220	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS13	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE326	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE51	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER218	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR71	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL335	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE55	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PHE91	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:PRO88	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:THR180	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ASP327	1	-
DOCK_IFP::C:CYS52	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:GLU202	1	-
DOCK_IFP::C:GLY56	1	-
DOCK_IFP::C:ILE199	1	-
DOCK_IFP::C:LEU334	1	-
DOCK_IFP::C:LYS60	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE182	1	-
DOCK_IFP::C:PHE203	1	-
DOCK_IFP::C:PHE367	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:SER162	1	-
DOCK_IFP::C:SER178	1	-
DOCK_IFP::C:SER364	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:VAL55	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_MAX_CLASH_OVERLAP	0.615343	-
DOCK_MAX_CLASH_OVERLAP	0.625445	-
DOCK_MAX_CLASH_OVERLAP	0.639946	-
DOCK_MAX_CLASH_OVERLAP	0.625529	-
DOCK_MAX_CLASH_OVERLAP	0.625442	-
DOCK_MAX_CLASH_OVERLAP	0.657847	-
DOCK_MAX_CLASH_OVERLAP	0.625395	-
DOCK_MAX_CLASH_OVERLAP	0.615341	-
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	1.068133	-
DOCK_PRE_RANK	1.665953	-
DOCK_PRE_RANK	3.273849	-
DOCK_PRE_RANK	1.594376	-
DOCK_PRE_RANK	3.074087	-
DOCK_PRE_RANK	2.584055	-
DOCK_PRE_RANK	3.090582	-
DOCK_PRE_RANK	2.930571	-
DOCK_PRIMARY_POSE_ID	677	-
DOCK_PRIMARY_POSE_ID	4058	-
DOCK_PRIMARY_POSE_ID	5414	-
DOCK_PRIMARY_POSE_ID	6095	-
DOCK_PRIMARY_POSE_ID	7449	-
DOCK_PRIMARY_POSE_ID	8125	-
DOCK_PRIMARY_POSE_ID	9482	-
DOCK_PRIMARY_POSE_ID	12876	-
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_t06	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:LYS178;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TYR174;A:VAL206;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49	-
DOCK_RESIDUE_CONTACTS	A:ALA40;A:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:SER218;A:THR71;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE326;A:PHE383;A:THR241;A:VAL335;A:VAL336	-
DOCK_RESIDUE_CONTACTS	C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER162;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55	-
DOCK_SCAFFOLD	O=c1[nH]c(-c2cn(Cc3ccccc3)nn2)nc2ccccc12	-
DOCK_SCAFFOLD	O=c1nc(-c2cn(Cc3ccccc3)nn2)[nH]c2ccccc12	-
DOCK_SCAFFOLD	O=c1nc(-c2cn(Cc3ccccc3)nn2)[nH]c2ccccc12	-
DOCK_SCAFFOLD	O=c1nc(-c2cn(Cc3ccccc3)nn2)[nH]c2ccccc12	-
DOCK_SCAFFOLD	O=c1nc(-c2cn(Cc3ccccc3)nn2)[nH]c2ccccc12	-
DOCK_SCAFFOLD	c1ccc(Cn2cc(-c3ncc4ccccc4n3)nn2)cc1	-
DOCK_SCAFFOLD	O=c1nc(-c2cn(Cc3ccccc3)nn2)[nH]c2ccccc12	-
DOCK_SCAFFOLD	O=c1[nH]c(-c2cn(Cc3ccccc3)nn2)nc2ccccc12	-
DOCK_SCORE	-23.185000	-
DOCK_SCORE	-16.451700	-
DOCK_SCORE	-33.480200	-
DOCK_SCORE	-24.601400	-
DOCK_SCORE	-23.391200	-
DOCK_SCORE	-25.268700	-
DOCK_SCORE	-20.786500	-
DOCK_SCORE	-25.064300	-
DOCK_SCORE_INTER	-25.559200	-
DOCK_SCORE_INTER	-23.375100	-
DOCK_SCORE_INTER	-35.608000	-
DOCK_SCORE_INTER	-25.280800	-
DOCK_SCORE_INTER	-25.316800	-
DOCK_SCORE_INTER	-27.349600	-
DOCK_SCORE_INTER	-22.088100	-
DOCK_SCORE_INTER	-32.170100	-
DOCK_SCORE_INTER_KCAL	-6.104713	-
DOCK_SCORE_INTER_KCAL	-5.583049	-
DOCK_SCORE_INTER_KCAL	-8.504828	-
DOCK_SCORE_INTER_KCAL	-6.038218	-
DOCK_SCORE_INTER_KCAL	-6.046816	-
DOCK_SCORE_INTER_KCAL	-6.532343	-
DOCK_SCORE_INTER_KCAL	-5.275654	-
DOCK_SCORE_INTER_KCAL	-7.683700	-
DOCK_SCORE_INTER_NORM	-0.881351	-
DOCK_SCORE_INTER_NORM	-0.806037	-
DOCK_SCORE_INTER_NORM	-1.227860	-
DOCK_SCORE_INTER_NORM	-0.871750	-
DOCK_SCORE_INTER_NORM	-0.872994	-
DOCK_SCORE_INTER_NORM	-0.943091	-
DOCK_SCORE_INTER_NORM	-0.761658	-
DOCK_SCORE_INTER_NORM	-1.109310	-
DOCK_SCORE_INTRA	2.374160	-
DOCK_SCORE_INTRA	6.667360	-
DOCK_SCORE_INTRA	2.127830	-
DOCK_SCORE_INTRA	0.679365	-
DOCK_SCORE_INTRA	1.925630	-
DOCK_SCORE_INTRA	2.080890	-
DOCK_SCORE_INTRA	1.301600	-
DOCK_SCORE_INTRA	7.105800	-
DOCK_SCORE_INTRA_KCAL	0.567059	-
DOCK_SCORE_INTRA_KCAL	1.592472	-
DOCK_SCORE_INTRA_KCAL	0.508224	-
DOCK_SCORE_INTRA_KCAL	0.162264	-
DOCK_SCORE_INTRA_KCAL	0.459929	-
DOCK_SCORE_INTRA_KCAL	0.497012	-
DOCK_SCORE_INTRA_KCAL	0.310882	-
DOCK_SCORE_INTRA_KCAL	1.697192	-
DOCK_SCORE_INTRA_NORM	0.081867	-
DOCK_SCORE_INTRA_NORM	0.229909	-
DOCK_SCORE_INTRA_NORM	0.073373	-
DOCK_SCORE_INTRA_NORM	0.023426	-
DOCK_SCORE_INTRA_NORM	0.066401	-
DOCK_SCORE_INTRA_NORM	0.071755	-
DOCK_SCORE_INTRA_NORM	0.044883	-
DOCK_SCORE_INTRA_NORM	0.245028	-
DOCK_SCORE_KCAL	-5.537645	-
DOCK_SCORE_KCAL	-3.929423	-
DOCK_SCORE_KCAL	-7.996612	-
DOCK_SCORE_KCAL	-5.875946	-
DOCK_SCORE_KCAL	-5.586895	-
DOCK_SCORE_KCAL	-6.035328	-
DOCK_SCORE_KCAL	-4.964772	-
DOCK_SCORE_KCAL	-5.986508	-
DOCK_SCORE_NORM	-0.799483	-
DOCK_SCORE_NORM	-0.567299	-
DOCK_SCORE_NORM	-1.154490	-
DOCK_SCORE_NORM	-0.848324	-
DOCK_SCORE_NORM	-0.806593	-
DOCK_SCORE_NORM	-0.871336	-
DOCK_SCORE_NORM	-0.716775	-
DOCK_SCORE_NORM	-0.864285	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.256030	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.008829	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_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_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_SOURCE_FILE	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_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	T12_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C21H19N5O3	-
DOCK_SOURCE_FORMULA	C21H19N5O3	-
DOCK_SOURCE_FORMULA	C21H19N5O3	-
DOCK_SOURCE_FORMULA	C21H19N5O3	-
DOCK_SOURCE_FORMULA	C21H19N5O3	-
DOCK_SOURCE_FORMULA	C21H19N5O3	-
DOCK_SOURCE_FORMULA	C21H19N5O3	-
DOCK_SOURCE_FORMULA	C21H19N5O3	-
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	7.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_LOGP	2.672600	-
DOCK_SOURCE_LOGP	2.672600	-
DOCK_SOURCE_LOGP	2.672600	-
DOCK_SOURCE_LOGP	2.672600	-
DOCK_SOURCE_LOGP	2.672600	-
DOCK_SOURCE_LOGP	3.084900	-
DOCK_SOURCE_LOGP	2.672600	-
DOCK_SOURCE_LOGP	2.672600	-
DOCK_SOURCE_MW	389.415000	-
DOCK_SOURCE_MW	389.415000	-
DOCK_SOURCE_MW	389.415000	-
DOCK_SOURCE_MW	389.415000	-
DOCK_SOURCE_MW	389.415000	-
DOCK_SOURCE_MW	389.415000	-
DOCK_SOURCE_MW	389.415000	-
DOCK_SOURCE_MW	389.415000	-
DOCK_SOURCE_NAME	OHD_ACDS_73	-
DOCK_SOURCE_NAME	OHD_ACDS_73	-
DOCK_SOURCE_NAME	OHD_ACDS_73	-
DOCK_SOURCE_NAME	OHD_ACDS_73	-
DOCK_SOURCE_NAME	OHD_ACDS_73	-
DOCK_SOURCE_NAME	OHD_ACDS_73	-
DOCK_SOURCE_NAME	OHD_ACDS_73	-
DOCK_SOURCE_NAME	OHD_ACDS_73	-
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	105.920000	-
DOCK_SOURCE_TPSA	105.920000	-
DOCK_SOURCE_TPSA	105.920000	-
DOCK_SOURCE_TPSA	105.920000	-
DOCK_SOURCE_TPSA	105.920000	-
DOCK_SOURCE_TPSA	106.180000	-
DOCK_SOURCE_TPSA	105.920000	-
DOCK_SOURCE_TPSA	105.920000	-
DOCK_STRAIN_DELTA	28.955140	-
DOCK_STRAIN_DELTA	24.421071	-
DOCK_STRAIN_DELTA	23.070232	-
DOCK_STRAIN_DELTA	17.236962	-
DOCK_STRAIN_DELTA	17.261735	-
DOCK_STRAIN_DELTA	25.341355	-
DOCK_STRAIN_DELTA	18.643508	-
DOCK_STRAIN_DELTA	33.812101	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T01	-
DOCK_TARGET	T06	-
DOCK_TARGET	T08	-
DOCK_TARGET	T09	-
DOCK_TARGET	T11	-
DOCK_TARGET	T12	-
DOCK_TARGET	T14	-
DOCK_TARGET	T19	-
EXACT_MASS	389.148789468	Da
FORMULA	C21H19N5O3	-
HBA	6	-
HBD	2	-
LOGP	2.6726	-
MOL_WEIGHT	389.4150000000002	g/mol
QED_SCORE	0.491268964224057	-
ROTATABLE_BONDS	6	-
TPSA	105.92	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
T12	T12	selection_import_t12	1	2.616838790837006	-25.2687	-	-	-	Best pose

T12 — T12 1 poses · report selection_import_t12

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
673	2.616838790837006	-0.943091	-25.2687	12	12	-	-	-	-	-	-	no	geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 25.3	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_ACDS_73

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