Compound detail

SMILES: O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1O

Formula: C22H16N4O3 | MW: 384.3950000000001

LogP: 3.0772000000000013 | TPSA: 104.21000000000001

HBA/HBD: 5/3 | RotB: 3

InChIKey: PKONUXNCQTVNOG-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern Metal chelator Clear highlight

Bio motif

Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator ×2

Functional group

Carbonyl ×2 Amide ×2 Phenol Hydrazine

Ring system

Benzene ×2 Pyridine ×2 Quinoline

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.913277	-
DOCK_BASE_INTER_RANK	-1.159290	-
DOCK_BASE_INTER_RANK	-1.094370	-
DOCK_BASE_INTER_RANK	-1.113720	-
DOCK_BASE_INTER_RANK	-1.029910	-
DOCK_BASE_INTER_RANK	-0.807385	-
DOCK_BASE_INTER_RANK	-0.780771	-
DOCK_BASE_INTER_RANK	-1.070460	-
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	14.000000	-
DOCK_CLASH_COUNT	18.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CLASH_COUNT	20.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	2.777630	-
DOCK_FINAL_RANK	3.371347	-
DOCK_FINAL_RANK	3.010267	-
DOCK_FINAL_RANK	3.201813	-
DOCK_FINAL_RANK	1.753799	-
DOCK_FINAL_RANK	3.787979	-
DOCK_FINAL_RANK	4.210215	-
DOCK_FINAL_RANK	3.585444	-
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:ALA158	1	-
DOCK_IFP::A:ALA212	1	-
DOCK_IFP::A:ALA24	1	-
DOCK_IFP::A:ALA363	1	-
DOCK_IFP::A:ALA365	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG331	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG361	1	-
DOCK_IFP::A:ARG50	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN126	1	-
DOCK_IFP::A:ASN41	1	-
DOCK_IFP::A:ASP129	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP44	1	-
DOCK_IFP::A:ASP47	1	-
DOCK_IFP::A:ASP88	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLU21	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY71	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:HIS333	1	-
DOCK_IFP::A:HIS359	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS127	1	-
DOCK_IFP::A:LYS159	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:LYS90	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET333	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE284	1	-
DOCK_IFP::A:PHE38	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO275	1	-
DOCK_IFP::A:PRO50	1	-
DOCK_IFP::A:PRO93	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:SER282	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR21	1	-
DOCK_IFP::A:THR285	1	-
DOCK_IFP::A:THR360	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR54	1	-
DOCK_IFP::A:THR69	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR331	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR97	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL228	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL366	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::B:ARG116	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:GLY77	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:ILE76	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:TYR49	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_MAX_CLASH_OVERLAP	0.659807	-
DOCK_MAX_CLASH_OVERLAP	0.659780	-
DOCK_MAX_CLASH_OVERLAP	0.659772	-
DOCK_MAX_CLASH_OVERLAP	0.659719	-
DOCK_MAX_CLASH_OVERLAP	0.659777	-
DOCK_MAX_CLASH_OVERLAP	0.659726	-
DOCK_MAX_CLASH_OVERLAP	0.659807	-
DOCK_MAX_CLASH_OVERLAP	0.659709	-
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	2.673538	-
DOCK_PRE_RANK	3.317045	-
DOCK_PRE_RANK	2.959775	-
DOCK_PRE_RANK	3.125348	-
DOCK_PRE_RANK	1.667298	-
DOCK_PRE_RANK	3.672480	-
DOCK_PRE_RANK	4.133742	-
DOCK_PRE_RANK	3.537229	-
DOCK_PRIMARY_POSE_ID	1865	-
DOCK_PRIMARY_POSE_ID	3173	-
DOCK_PRIMARY_POSE_ID	5231	-
DOCK_PRIMARY_POSE_ID	7928	-
DOCK_PRIMARY_POSE_ID	8620	-
DOCK_PRIMARY_POSE_ID	9303	-
DOCK_PRIMARY_POSE_ID	11369	-
DOCK_PRIMARY_POSE_ID	14730	-
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_t03	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_RESIDUE_CONTACTS	A:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO50;A:PRO93;A:THR54;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:MET233;A:NDP302;A:PHE113;A:SER227;A:TYR194;A:VAL228;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA212;A:ARG14;A:GLY205;A:LEU208;A:LEU209;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA67;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389	-
DOCK_RESIDUE_CONTACTS	A:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP44;A:ASP47;A:GLU384;A:LEU339;A:PHE284;A:PHE383;A:SER282;A:THR21;A:THR285;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ALA363;A:ALA365;A:ARG331;A:ARG361;A:CYS375;A:GLY229;A:GLY376;A:HIS359;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362;A:VAL366	-
DOCK_RESIDUE_CONTACTS	A:ALA158;A:ALA24;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69	-
DOCK_SCAFFOLD	O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1	-
DOCK_SCORE	-24.525600	-
DOCK_SCORE	-38.300100	-
DOCK_SCORE	-36.778100	-
DOCK_SCORE	-39.284100	-
DOCK_SCORE	-31.929000	-
DOCK_SCORE	-24.528000	-
DOCK_SCORE	-24.051900	-
DOCK_SCORE	-34.474100	-
DOCK_SCORE_INTER	-26.485000	-
DOCK_SCORE_INTER	-33.619500	-
DOCK_SCORE_INTER	-31.736600	-
DOCK_SCORE_INTER	-32.297900	-
DOCK_SCORE_INTER	-29.867300	-
DOCK_SCORE_INTER	-23.414200	-
DOCK_SCORE_INTER	-22.642400	-
DOCK_SCORE_INTER	-31.043300	-
DOCK_SCORE_INTER_KCAL	-6.325836	-
DOCK_SCORE_INTER_KCAL	-8.029883	-
DOCK_SCORE_INTER_KCAL	-7.580160	-
DOCK_SCORE_INTER_KCAL	-7.714224	-
DOCK_SCORE_INTER_KCAL	-7.133685	-
DOCK_SCORE_INTER_KCAL	-5.592388	-
DOCK_SCORE_INTER_KCAL	-5.408047	-
DOCK_SCORE_INTER_KCAL	-7.414568	-
DOCK_SCORE_INTER_NORM	-0.913277	-
DOCK_SCORE_INTER_NORM	-1.159290	-
DOCK_SCORE_INTER_NORM	-1.094370	-
DOCK_SCORE_INTER_NORM	-1.113720	-
DOCK_SCORE_INTER_NORM	-1.029910	-
DOCK_SCORE_INTER_NORM	-0.807385	-
DOCK_SCORE_INTER_NORM	-0.780771	-
DOCK_SCORE_INTER_NORM	-1.070460	-
DOCK_SCORE_INTRA	1.959480	-
DOCK_SCORE_INTRA	-4.680600	-
DOCK_SCORE_INTRA	-5.041520	-
DOCK_SCORE_INTRA	-6.986140	-
DOCK_SCORE_INTRA	-2.061730	-
DOCK_SCORE_INTRA	-1.113810	-
DOCK_SCORE_INTRA	-1.409570	-
DOCK_SCORE_INTRA	-3.430820	-
DOCK_SCORE_INTRA_KCAL	0.468014	-
DOCK_SCORE_INTRA_KCAL	-1.117943	-
DOCK_SCORE_INTRA_KCAL	-1.204147	-
DOCK_SCORE_INTRA_KCAL	-1.668612	-
DOCK_SCORE_INTRA_KCAL	-0.492436	-
DOCK_SCORE_INTRA_KCAL	-0.266029	-
DOCK_SCORE_INTRA_KCAL	-0.336670	-
DOCK_SCORE_INTRA_KCAL	-0.819438	-
DOCK_SCORE_INTRA_NORM	0.067568	-
DOCK_SCORE_INTRA_NORM	-0.161400	-
DOCK_SCORE_INTRA_NORM	-0.173846	-
DOCK_SCORE_INTRA_NORM	-0.240901	-
DOCK_SCORE_INTRA_NORM	-0.071094	-
DOCK_SCORE_INTRA_NORM	-0.038407	-
DOCK_SCORE_INTRA_NORM	-0.048606	-
DOCK_SCORE_INTRA_NORM	-0.118304	-
DOCK_SCORE_KCAL	-5.857841	-
DOCK_SCORE_KCAL	-9.147826	-
DOCK_SCORE_KCAL	-8.784302	-
DOCK_SCORE_KCAL	-9.382850	-
DOCK_SCORE_KCAL	-7.626114	-
DOCK_SCORE_KCAL	-5.858415	-
DOCK_SCORE_KCAL	-5.744700	-
DOCK_SCORE_KCAL	-8.234001	-
DOCK_SCORE_NORM	-0.845709	-
DOCK_SCORE_NORM	-1.320690	-
DOCK_SCORE_NORM	-1.268210	-
DOCK_SCORE_NORM	-1.354620	-
DOCK_SCORE_NORM	-1.101000	-
DOCK_SCORE_NORM	-0.845792	-
DOCK_SCORE_NORM	-0.829377	-
DOCK_SCORE_NORM	-1.188760	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_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	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	T12_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	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T22_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C22H16N4O3	-
DOCK_SOURCE_FORMULA	C22H16N4O3	-
DOCK_SOURCE_FORMULA	C22H16N4O3	-
DOCK_SOURCE_FORMULA	C22H16N4O3	-
DOCK_SOURCE_FORMULA	C22H16N4O3	-
DOCK_SOURCE_FORMULA	C22H16N4O3	-
DOCK_SOURCE_FORMULA	C22H16N4O3	-
DOCK_SOURCE_FORMULA	C22H16N4O3	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
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	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	3.077200	-
DOCK_SOURCE_LOGP	3.077200	-
DOCK_SOURCE_LOGP	3.077200	-
DOCK_SOURCE_LOGP	3.077200	-
DOCK_SOURCE_LOGP	3.077200	-
DOCK_SOURCE_LOGP	3.077200	-
DOCK_SOURCE_LOGP	3.077200	-
DOCK_SOURCE_LOGP	3.077200	-
DOCK_SOURCE_MW	384.395000	-
DOCK_SOURCE_MW	384.395000	-
DOCK_SOURCE_MW	384.395000	-
DOCK_SOURCE_MW	384.395000	-
DOCK_SOURCE_MW	384.395000	-
DOCK_SOURCE_MW	384.395000	-
DOCK_SOURCE_MW	384.395000	-
DOCK_SOURCE_MW	384.395000	-
DOCK_SOURCE_NAME	Z68347375	-
DOCK_SOURCE_NAME	Z68347375	-
DOCK_SOURCE_NAME	Z68347375	-
DOCK_SOURCE_NAME	Z68347375	-
DOCK_SOURCE_NAME	Z68347375	-
DOCK_SOURCE_NAME	Z68347375	-
DOCK_SOURCE_NAME	Z68347375	-
DOCK_SOURCE_NAME	Z68347375	-
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	104.210000	-
DOCK_SOURCE_TPSA	104.210000	-
DOCK_SOURCE_TPSA	104.210000	-
DOCK_SOURCE_TPSA	104.210000	-
DOCK_SOURCE_TPSA	104.210000	-
DOCK_SOURCE_TPSA	104.210000	-
DOCK_SOURCE_TPSA	104.210000	-
DOCK_SOURCE_TPSA	104.210000	-
DOCK_STRAIN_DELTA	57.354298	-
DOCK_STRAIN_DELTA	36.841297	-
DOCK_STRAIN_DELTA	35.014967	-
DOCK_STRAIN_DELTA	46.523077	-
DOCK_STRAIN_DELTA	50.564594	-
DOCK_STRAIN_DELTA	61.622120	-
DOCK_STRAIN_DELTA	46.526368	-
DOCK_STRAIN_DELTA	33.890300	-
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	T03	-
DOCK_TARGET	T05	-
DOCK_TARGET	T08	-
DOCK_TARGET	T12	-
DOCK_TARGET	T13	-
DOCK_TARGET	T14	-
DOCK_TARGET	T17	-
DOCK_TARGET	T22	-
EXACT_MASS	384.122240372	Da
FORMULA	C22H16N4O3	-
HBA	5	-
HBD	3	-
LOGP	3.0772000000000013	-
MOL_WEIGHT	384.3950000000001	g/mol
QED_SCORE	0.4710486971932952	-
ROTATABLE_BONDS	3	-
TPSA	104.21000000000001	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	4.210215324924119	-24.0519	-	-	-	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
526	4.210215324924119	-0.780771	-24.0519	4	18	-	-	-	-	-	-	no	geometry warning; 17 clashes; 2 protein clashes; high strain Δ 46.5	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

Z68347375

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