FAIRMol

Z68347375

ID 1338

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

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 H-bond acceptor N 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

NameValueUnit
DOCK_BASE_INTER_RANK-1.159290-
DOCK_BASE_INTER_RANK-1.070460-
DOCK_BASE_INTER_RANK-0.780771-
DOCK_BASE_INTER_RANK-0.807385-
DOCK_BASE_INTER_RANK-1.113720-
DOCK_BASE_INTER_RANK-1.094370-
DOCK_BASE_INTER_RANK-0.913277-
DOCK_BASE_INTER_RANK-1.029910-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK1.753799-
DOCK_FINAL_RANK3.371347-
DOCK_FINAL_RANK3.787979-
DOCK_FINAL_RANK3.585444-
DOCK_FINAL_RANK2.777630-
DOCK_FINAL_RANK3.201813-
DOCK_FINAL_RANK4.210215-
DOCK_FINAL_RANK3.010267-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.659772-
DOCK_MAX_CLASH_OVERLAP0.659780-
DOCK_MAX_CLASH_OVERLAP0.659807-
DOCK_MAX_CLASH_OVERLAP0.659777-
DOCK_MAX_CLASH_OVERLAP0.659726-
DOCK_MAX_CLASH_OVERLAP0.659719-
DOCK_MAX_CLASH_OVERLAP0.659807-
DOCK_MAX_CLASH_OVERLAP0.659709-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.673538-
DOCK_PRE_RANK2.959775-
DOCK_PRE_RANK3.537229-
DOCK_PRE_RANK3.125348-
DOCK_PRE_RANK1.667298-
DOCK_PRE_RANK3.317045-
DOCK_PRE_RANK4.133742-
DOCK_PRE_RANK3.672480-
DOCK_PRIMARY_POSE_ID3173-
DOCK_PRIMARY_POSE_ID5231-
DOCK_PRIMARY_POSE_ID9303-
DOCK_PRIMARY_POSE_ID7928-
DOCK_PRIMARY_POSE_ID14730-
DOCK_PRIMARY_POSE_ID8620-
DOCK_PRIMARY_POSE_ID1865-
DOCK_PRIMARY_POSE_ID11369-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_RESIDUE_CONTACTSA: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_CONTACTSA: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_CONTACTSA: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_CONTACTSA: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_CONTACTSA: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_RESIDUE_CONTACTSA: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_CONTACTSA: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_CONTACTSA: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_SCAFFOLDO=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1-
DOCK_SCORE-31.929000-
DOCK_SCORE-34.474100-
DOCK_SCORE-36.778100-
DOCK_SCORE-24.051900-
DOCK_SCORE-38.300100-
DOCK_SCORE-24.528000-
DOCK_SCORE-39.284100-
DOCK_SCORE-24.525600-
DOCK_SCORE_INTER-23.414200-
DOCK_SCORE_INTER-31.043300-
DOCK_SCORE_INTER-32.297900-
DOCK_SCORE_INTER-22.642400-
DOCK_SCORE_INTER-26.485000-
DOCK_SCORE_INTER-33.619500-
DOCK_SCORE_INTER-31.736600-
DOCK_SCORE_INTER-29.867300-
DOCK_SCORE_INTER_KCAL-7.580160-
DOCK_SCORE_INTER_KCAL-8.029883-
DOCK_SCORE_INTER_KCAL-7.133685-
DOCK_SCORE_INTER_KCAL-5.408047-
DOCK_SCORE_INTER_KCAL-6.325836-
DOCK_SCORE_INTER_KCAL-7.714224-
DOCK_SCORE_INTER_KCAL-7.414568-
DOCK_SCORE_INTER_KCAL-5.592388-
DOCK_SCORE_INTER_NORM-1.029910-
DOCK_SCORE_INTER_NORM-0.780771-
DOCK_SCORE_INTER_NORM-0.807385-
DOCK_SCORE_INTER_NORM-1.070460-
DOCK_SCORE_INTER_NORM-1.113720-
DOCK_SCORE_INTER_NORM-0.913277-
DOCK_SCORE_INTER_NORM-1.159290-
DOCK_SCORE_INTER_NORM-1.094370-
DOCK_SCORE_INTRA-6.986140-
DOCK_SCORE_INTRA1.959480-
DOCK_SCORE_INTRA-2.061730-
DOCK_SCORE_INTRA-5.041520-
DOCK_SCORE_INTRA-1.409570-
DOCK_SCORE_INTRA-3.430820-
DOCK_SCORE_INTRA-1.113810-
DOCK_SCORE_INTRA-4.680600-
DOCK_SCORE_INTRA_KCAL-0.336670-
DOCK_SCORE_INTRA_KCAL-0.819438-
DOCK_SCORE_INTRA_KCAL-1.204147-
DOCK_SCORE_INTRA_KCAL-1.668612-
DOCK_SCORE_INTRA_KCAL0.468014-
DOCK_SCORE_INTRA_KCAL-0.492436-
DOCK_SCORE_INTRA_KCAL-1.117943-
DOCK_SCORE_INTRA_KCAL-0.266029-
DOCK_SCORE_INTRA_NORM-0.240901-
DOCK_SCORE_INTRA_NORM-0.118304-
DOCK_SCORE_INTRA_NORM-0.048606-
DOCK_SCORE_INTRA_NORM0.067568-
DOCK_SCORE_INTRA_NORM-0.038407-
DOCK_SCORE_INTRA_NORM-0.173846-
DOCK_SCORE_INTRA_NORM-0.071094-
DOCK_SCORE_INTRA_NORM-0.161400-
DOCK_SCORE_KCAL-5.857841-
DOCK_SCORE_KCAL-7.626114-
DOCK_SCORE_KCAL-5.744700-
DOCK_SCORE_KCAL-9.382850-
DOCK_SCORE_KCAL-9.147826-
DOCK_SCORE_KCAL-8.784302-
DOCK_SCORE_KCAL-8.234001-
DOCK_SCORE_KCAL-5.858415-
DOCK_SCORE_NORM-1.188760-
DOCK_SCORE_NORM-1.101000-
DOCK_SCORE_NORM-0.845709-
DOCK_SCORE_NORM-1.354620-
DOCK_SCORE_NORM-0.845792-
DOCK_SCORE_NORM-1.268210-
DOCK_SCORE_NORM-1.320690-
DOCK_SCORE_NORM-0.829377-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H16N4O3-
DOCK_SOURCE_FORMULAC22H16N4O3-
DOCK_SOURCE_FORMULAC22H16N4O3-
DOCK_SOURCE_FORMULAC22H16N4O3-
DOCK_SOURCE_FORMULAC22H16N4O3-
DOCK_SOURCE_FORMULAC22H16N4O3-
DOCK_SOURCE_FORMULAC22H16N4O3-
DOCK_SOURCE_FORMULAC22H16N4O3-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP3.077200-
DOCK_SOURCE_LOGP3.077200-
DOCK_SOURCE_LOGP3.077200-
DOCK_SOURCE_LOGP3.077200-
DOCK_SOURCE_LOGP3.077200-
DOCK_SOURCE_LOGP3.077200-
DOCK_SOURCE_LOGP3.077200-
DOCK_SOURCE_LOGP3.077200-
DOCK_SOURCE_MW384.395000-
DOCK_SOURCE_MW384.395000-
DOCK_SOURCE_MW384.395000-
DOCK_SOURCE_MW384.395000-
DOCK_SOURCE_MW384.395000-
DOCK_SOURCE_MW384.395000-
DOCK_SOURCE_MW384.395000-
DOCK_SOURCE_MW384.395000-
DOCK_SOURCE_NAMEZ68347375-
DOCK_SOURCE_NAMEZ68347375-
DOCK_SOURCE_NAMEZ68347375-
DOCK_SOURCE_NAMEZ68347375-
DOCK_SOURCE_NAMEZ68347375-
DOCK_SOURCE_NAMEZ68347375-
DOCK_SOURCE_NAMEZ68347375-
DOCK_SOURCE_NAMEZ68347375-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA104.210000-
DOCK_SOURCE_TPSA104.210000-
DOCK_SOURCE_TPSA104.210000-
DOCK_SOURCE_TPSA104.210000-
DOCK_SOURCE_TPSA104.210000-
DOCK_SOURCE_TPSA104.210000-
DOCK_SOURCE_TPSA104.210000-
DOCK_SOURCE_TPSA104.210000-
DOCK_STRAIN_DELTA33.890300-
DOCK_STRAIN_DELTA35.014967-
DOCK_STRAIN_DELTA46.526368-
DOCK_STRAIN_DELTA61.622120-
DOCK_STRAIN_DELTA50.564594-
DOCK_STRAIN_DELTA46.523077-
DOCK_STRAIN_DELTA36.841297-
DOCK_STRAIN_DELTA57.354298-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
DOCK_TARGETT17-
DOCK_TARGETT14-
DOCK_TARGETT08-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT22-
DOCK_TARGETT13-
EXACT_MASS384.122240372Da
FORMULAC22H16N4O3-
HBA5-
HBD3-
LOGP3.0772000000000013-
MOL_WEIGHT384.3950000000001g/mol
QED_SCORE0.4710486971932952-
ROTATABLE_BONDS3-
TPSA104.21000000000001A^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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T13 T13 selection_import_t13 1
native pose available
 1.7537992888862641 -31.929 14 0.74 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.7776297499552585 -24.5256 8 0.40 - Best pose
T08 T08 selection_import_t08 1
native pose available
 3.0102673198467875 -36.7781 12 0.63 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.201813221844428 -39.2841 15 0.94 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.371347263661328 -38.3001 13 0.76 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.58544371075322 -34.4741 18 0.86 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.7879791106918894 -24.528 7 0.47 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.210215324924119 -24.0519 11 0.92 - Best pose
T13 — T13 1 poses · report selection_import_t13
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
490 1.7537992888862641 -1.02991 -31.929 9 16 14 0.74 0.56 0.57 0.57 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 50.6 Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
510 2.7776297499552585 -0.913277 -24.5256 6 12 8 0.40 0.29 0.20 0.20 - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 57.4 Open pose
T08 — T08 1 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
490 3.0102673198467875 -1.09437 -36.7781 6 14 12 0.63 0.17 0.20 0.20 - no geometry warning; 18 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 35.0 Open 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
476 3.201813221844428 -1.11372 -39.2841 11 17 15 0.94 0.50 0.40 0.50 - no geometry warning; 17 clashes; 1 protein clash; high strain Δ 46.5 Open pose
T05 — T05 1 poses · report selection_import_t05
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
463 3.371347263661328 -1.15929 -38.3001 5 16 13 0.76 0.29 0.33 0.40 - no geometry warning; 14 clashes; 2 protein clashes; 3 cofactor-context clashes; high strain Δ 36.8 Open pose
T22 — T22 1 poses · report selection_import_t22
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
492 3.58544371075322 -1.07046 -34.4741 7 21 18 0.86 0.27 0.27 0.36 - no geometry warning; 20 clashes; 1 protein clash; high strain Δ 33.9 Open pose
T14 — T14 1 poses · report selection_import_t14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
495 3.7879791106918894 -0.807385 -24.528 7 15 7 0.47 0.17 0.40 0.40 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 61.6 Open 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
526 4.210215324924119 -0.780771 -24.0519 4 18 11 0.92 0.00 0.00 0.00 - no geometry warning; 17 clashes; 2 protein clashes; high strain Δ 46.5 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

3D Conformer

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

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