FAIRMol

Z57457889

ID 1267

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (9)
2D structure

SMILES: O=C(N/N=C\c1c(O)ccc2ccccc12)c1cc(-c2ccc3ccccc3c2)[nH]n1

Formula: C25H18N4O2 | MW: 406.44500000000005

LogP: 4.852600000000003 | TPSA: 90.37

HBA/HBD: 4/3 | RotB: 4

InChIKey: XOXCTLAKMCIWCF-YSMPRRRNSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×4 Metal chelator

Functional group

Carbonyl Amide Phenol Imine

Ring system

Benzene ×4 Pyrazole Naphthalene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.936064-
DOCK_BASE_INTER_RANK-0.907256-
DOCK_BASE_INTER_RANK-1.134040-
DOCK_BASE_INTER_RANK-0.848983-
DOCK_BASE_INTER_RANK-0.797896-
DOCK_BASE_INTER_RANK-1.024760-
DOCK_BASE_INTER_RANK-1.117330-
DOCK_BASE_INTER_RANK-0.774253-
DOCK_BASE_INTER_RANK-1.073720-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK0.829139-
DOCK_FINAL_RANK1.484596-
DOCK_FINAL_RANK7.738616-
DOCK_FINAL_RANK0.376369-
DOCK_FINAL_RANK2.795011-
DOCK_FINAL_RANK2.246552-
DOCK_FINAL_RANK2.939617-
DOCK_FINAL_RANK2.681152-
DOCK_FINAL_RANK5.900848-
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_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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.603206-
DOCK_MAX_CLASH_OVERLAP0.605912-
DOCK_MAX_CLASH_OVERLAP0.682736-
DOCK_MAX_CLASH_OVERLAP0.603297-
DOCK_MAX_CLASH_OVERLAP0.603264-
DOCK_MAX_CLASH_OVERLAP0.602866-
DOCK_MAX_CLASH_OVERLAP0.603316-
DOCK_MAX_CLASH_OVERLAP0.603218-
DOCK_MAX_CLASH_OVERLAP0.603229-
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_POSE_COUNT1-
DOCK_PRE_RANK1.470237-
DOCK_PRE_RANK2.229026-
DOCK_PRE_RANK2.744310-
DOCK_PRE_RANK0.349791-
DOCK_PRE_RANK0.805394-
DOCK_PRE_RANK5.881659-
DOCK_PRE_RANK2.919962-
DOCK_PRE_RANK2.666169-
DOCK_PRE_RANK7.705434-
DOCK_PRIMARY_POSE_ID14695-
DOCK_PRIMARY_POSE_ID1834-
DOCK_PRIMARY_POSE_ID3817-
DOCK_PRIMARY_POSE_ID11999-
DOCK_PRIMARY_POSE_ID7214-
DOCK_PRIMARY_POSE_ID5197-
DOCK_PRIMARY_POSE_ID4492-
DOCK_PRIMARY_POSE_ID5878-
DOCK_PRIMARY_POSE_ID10017-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t15-
DOCK_RESIDUE_CONTACTSA:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:SER44;A:SER86;A:VAL87-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLU43;B:ILE45;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA70;A:ASN126;A:ASP68;A:GLN42;A:GLU21;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:GLY214;B:GLY215;B:GLY246;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174-
DOCK_SCAFFOLDO=C(NN=Cc1cccc2ccccc12)c1cc(-c2ccc3ccccc3c2)n[nH]1-
DOCK_SCAFFOLDC(=NN=Cc1cccc2ccccc12)c1cc(-c2ccc3ccccc3c2)n[nH]1-
DOCK_SCAFFOLDO=C(NN=Cc1cccc2ccccc12)c1cc(-c2ccc3ccccc3c2)[nH]n1-
DOCK_SCAFFOLDO=C(NN=Cc1cccc2ccccc12)c1cc(-c2ccc3ccccc3c2)[nH]n1-
DOCK_SCAFFOLDO=C(NN=Cc1cccc2ccccc12)c1cc(-c2ccc3ccccc3c2)[nH]n1-
DOCK_SCAFFOLDO=C(NN=Cc1cccc2ccccc12)c1cc(-c2ccc3ccccc3c2)n[nH]1-
DOCK_SCAFFOLDO=C(NN=Cc1cccc2ccccc12)c1cc(-c2ccc3ccccc3c2)[nH]n1-
DOCK_SCAFFOLDO=C(NN=Cc1cccc2ccccc12)c1cc(-c2ccc3ccccc3c2)[nH]n1-
DOCK_SCAFFOLDO=C(NN=Cc1cccc2ccccc12)c1cc(-c2ccc3ccccc3c2)[nH]n1-
DOCK_SCORE-29.194300-
DOCK_SCORE-16.012900-
DOCK_SCORE-20.001600-
DOCK_SCORE-30.235600-
DOCK_SCORE-31.846300-
DOCK_SCORE-36.627300-
DOCK_SCORE-20.210000-
DOCK_SCORE-28.167600-
DOCK_SCORE-23.966400-
DOCK_SCORE_INTER-31.767500-
DOCK_SCORE_INTER-24.734800-
DOCK_SCORE_INTER-26.318500-
DOCK_SCORE_INTER-34.637200-
DOCK_SCORE_INTER-28.124900-
DOCK_SCORE_INTER-24.001800-
DOCK_SCORE_INTER-33.285200-
DOCK_SCORE_INTER-35.155100-
DOCK_SCORE_INTER-29.018000-
DOCK_SCORE_INTER_KCAL-8.272957-
DOCK_SCORE_INTER_KCAL-6.286068-
DOCK_SCORE_INTER_KCAL-5.907808-
DOCK_SCORE_INTER_KCAL-7.950037-
DOCK_SCORE_INTER_KCAL-5.732734-
DOCK_SCORE_INTER_KCAL-6.717520-
DOCK_SCORE_INTER_KCAL-7.587540-
DOCK_SCORE_INTER_KCAL-8.396655-
DOCK_SCORE_INTER_KCAL-6.930833-
DOCK_SCORE_INTER_NORM-0.774253-
DOCK_SCORE_INTER_NORM-1.073720-
DOCK_SCORE_INTER_NORM-1.024760-
DOCK_SCORE_INTER_NORM-1.117330-
DOCK_SCORE_INTER_NORM-0.907256-
DOCK_SCORE_INTER_NORM-1.134040-
DOCK_SCORE_INTER_NORM-0.797896-
DOCK_SCORE_INTER_NORM-0.848983-
DOCK_SCORE_INTER_NORM-0.936064-
DOCK_SCORE_INTRA1.438860-
DOCK_SCORE_INTRA2.352110-
DOCK_SCORE_INTRA7.914910-
DOCK_SCORE_INTRA2.573130-
DOCK_SCORE_INTRA4.000210-
DOCK_SCORE_INTRA7.504330-
DOCK_SCORE_INTRA-1.472190-
DOCK_SCORE_INTRA0.850389-
DOCK_SCORE_INTRA4.401600-
DOCK_SCORE_INTRA_KCAL0.614582-
DOCK_SCORE_INTRA_KCAL0.203112-
DOCK_SCORE_INTRA_KCAL0.561792-
DOCK_SCORE_INTRA_KCAL-0.351627-
DOCK_SCORE_INTRA_KCAL1.890445-
DOCK_SCORE_INTRA_KCAL1.792379-
DOCK_SCORE_INTRA_KCAL0.343666-
DOCK_SCORE_INTRA_KCAL1.051305-
DOCK_SCORE_INTRA_KCAL0.955434-
DOCK_SCORE_INTRA_NORM0.129039-
DOCK_SCORE_INTRA_NORM0.046415-
DOCK_SCORE_INTRA_NORM0.141987-
DOCK_SCORE_INTRA_NORM-0.047490-
DOCK_SCORE_INTRA_NORM0.075874-
DOCK_SCORE_INTRA_NORM0.242075-
DOCK_SCORE_INTRA_NORM0.027432-
DOCK_SCORE_INTRA_NORM0.255320-
DOCK_SCORE_INTRA_NORM0.083004-
DOCK_SCORE_KCAL-6.727719-
DOCK_SCORE_KCAL-7.221652-
DOCK_SCORE_KCAL-3.824617-
DOCK_SCORE_KCAL-4.777302-
DOCK_SCORE_KCAL-4.827078-
DOCK_SCORE_KCAL-5.724279-
DOCK_SCORE_KCAL-7.606361-
DOCK_SCORE_KCAL-8.748284-
DOCK_SCORE_KCAL-6.972942-
DOCK_SCORE_NORM-0.516546-
DOCK_SCORE_NORM-1.181530-
DOCK_SCORE_NORM-0.941753-
DOCK_SCORE_NORM-0.975343-
DOCK_SCORE_NORM-0.651936-
DOCK_SCORE_NORM-0.645214-
DOCK_SCORE_NORM-0.773109-
DOCK_SCORE_NORM-1.027300-
DOCK_SCORE_NORM-0.908632-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.217530-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.039275-
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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H18N4O2-
DOCK_SOURCE_FORMULAC25H18N4O2-
DOCK_SOURCE_FORMULAC25H18N4O2-
DOCK_SOURCE_FORMULAC25H18N4O2-
DOCK_SOURCE_FORMULAC25H18N4O2-
DOCK_SOURCE_FORMULAC25H18N4O2-
DOCK_SOURCE_FORMULAC25H18N4O2-
DOCK_SOURCE_FORMULAC25H18N4O2-
DOCK_SOURCE_FORMULAC25H18N4O2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
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_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP4.852600-
DOCK_SOURCE_LOGP4.852600-
DOCK_SOURCE_LOGP4.852600-
DOCK_SOURCE_LOGP4.852600-
DOCK_SOURCE_LOGP4.852600-
DOCK_SOURCE_LOGP5.427400-
DOCK_SOURCE_LOGP4.852600-
DOCK_SOURCE_LOGP4.852600-
DOCK_SOURCE_LOGP4.852600-
DOCK_SOURCE_MW406.445000-
DOCK_SOURCE_MW406.445000-
DOCK_SOURCE_MW406.445000-
DOCK_SOURCE_MW406.445000-
DOCK_SOURCE_MW406.445000-
DOCK_SOURCE_MW406.445000-
DOCK_SOURCE_MW406.445000-
DOCK_SOURCE_MW406.445000-
DOCK_SOURCE_MW406.445000-
DOCK_SOURCE_NAMEZ57457889-
DOCK_SOURCE_NAMEZ57457889-
DOCK_SOURCE_NAMEZ57457889-
DOCK_SOURCE_NAMEZ57457889-
DOCK_SOURCE_NAMEZ57457889-
DOCK_SOURCE_NAMEZ57457889-
DOCK_SOURCE_NAMEZ57457889-
DOCK_SOURCE_NAMEZ57457889-
DOCK_SOURCE_NAMEZ57457889-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA90.370000-
DOCK_SOURCE_TPSA90.370000-
DOCK_SOURCE_TPSA90.370000-
DOCK_SOURCE_TPSA93.860000-
DOCK_SOURCE_TPSA90.370000-
DOCK_SOURCE_TPSA90.370000-
DOCK_SOURCE_TPSA90.370000-
DOCK_SOURCE_TPSA90.370000-
DOCK_SOURCE_TPSA90.370000-
DOCK_STRAIN_DELTA10.245161-
DOCK_STRAIN_DELTA19.059960-
DOCK_STRAIN_DELTA35.116831-
DOCK_STRAIN_DELTA15.208541-
DOCK_STRAIN_DELTA25.589738-
DOCK_STRAIN_DELTA21.183900-
DOCK_STRAIN_DELTA10.955921-
DOCK_STRAIN_DELTA13.626032-
DOCK_STRAIN_DELTA15.632319-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT11-
DOCK_TARGETT08-
DOCK_TARGETT15-
DOCK_TARGETT07-
DOCK_TARGETT18-
DOCK_TARGETT03-
DOCK_TARGETT09-
DOCK_TARGETT22-
DOCK_TARGETT06-
EXACT_MASS406.14297581600005Da
FORMULAC25H18N4O2-
HBA4-
HBD3-
LOGP4.852600000000003-
MOL_WEIGHT406.44500000000005g/mol
QED_SCORE0.2942552352186469-
ROTATABLE_BONDS4-
TPSA90.37A^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
T07 T07 selection_import_t07 1
native pose available
 0.3763685020700806 -30.2356 12 0.63 - Best pose
T08 T08 selection_import_t08 1
native pose available
 0.8291394658452832 -36.6273 12 0.63 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.4845961023568308 -28.1676 13 0.62 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.2465523555658673 -31.8463 10 0.50 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.6811516906246866 -23.9664 10 0.77 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.7950112958399265 -16.0129 14 0.67 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.9396166091762534 -20.0016 8 0.62 - Best pose
T11 T11 selection_import_t11 1
native pose available
 5.900848019733364 -20.21 14 0.78 - Best pose
T22 T22 selection_import_t22 1
native pose available
 7.7386159492059985 -29.1943 15 0.71 - Best pose
T07 — T07 1 poses · report selection_import_t07
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
429 0.3763685020700806 -1.11733 -30.2356 4 13 12 0.63 0.50 0.40 0.40 - no geometry warning; 14 clashes; 3 cofactor-context clashes; moderate strain Δ 21.2 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
456 0.8291394658452832 -1.13404 -36.6273 9 15 12 0.63 0.50 0.40 0.40 - no geometry warning; 15 clashes; 2 protein contact clashes; 6 cofactor-context clashes Open pose
T09 — T09 1 poses · report selection_import_t09
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
460 1.4845961023568308 -0.936064 -28.1676 4 18 13 0.62 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes; 1 cofactor-context clash 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
479 2.2465523555658673 -1.07372 -31.8463 6 14 10 0.50 0.29 0.20 0.20 - no geometry warning; 15 clashes; 1 protein clash Open pose
T18 — T18 1 poses · report selection_import_t18
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
478 2.6811516906246866 -0.848983 -23.9664 4 16 10 0.77 - - - - no geometry warning; 15 clashes; 1 protein clash Open pose
T06 — T06 1 poses · report selection_import_t06
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
431 2.7950112958399265 -0.797896 -16.0129 3 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 35.1 Open pose
T15 — T15 1 poses · report selection_import_t15
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
531 2.9396166091762534 -0.774253 -20.0016 6 13 8 0.62 - - - - no geometry warning; 15 clashes; 1 protein clash Open pose
T11 — T11 1 poses · report selection_import_t11
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
440 5.900848019733364 -0.907256 -20.21 8 14 14 0.78 0.60 0.80 0.75 - no geometry warning; 15 clashes; 4 protein clashes 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
457 7.7386159492059985 -1.02476 -29.1943 16 22 15 0.71 0.33 0.36 0.36 - no geometry warning; 17 clashes; 3 protein clashes; moderate strain Δ 25.6 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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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