FAIRMol

Z57388199

ID 101

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

SMILES: Cc1nn(-c2ccccc2)c(C)c1/C=N\NC(=O)c1cc(-c2cccc3ccccc23)[nH]n1

Formula: C26H22N6O | MW: 434.50300000000016

LogP: 4.796340000000004 | TPSA: 87.96

HBA/HBD: 4/2 | RotB: 5

InChIKey: QZYZVJDTZPIPGW-YUMHPJSZSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Amide Imine

Ring system

Benzene ×3 Pyrazole Naphthalene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.813433-
DOCK_BASE_INTER_RANK-0.856650-
DOCK_BASE_INTER_RANK-0.885772-
DOCK_BASE_INTER_RANK-0.929769-
DOCK_BASE_INTER_RANK-0.976286-
DOCK_BASE_INTER_RANK-0.869106-
DOCK_BASE_INTER_RANK-0.677901-
DOCK_BASE_INTER_RANK-0.601271-
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_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK0.961259-
DOCK_FINAL_RANK1.441202-
DOCK_FINAL_RANK2.396699-
DOCK_FINAL_RANK0.763381-
DOCK_FINAL_RANK3.026451-
DOCK_FINAL_RANK1.562961-
DOCK_FINAL_RANK2.069564-
DOCK_FINAL_RANK3.100682-
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:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE4031-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.614160-
DOCK_MAX_CLASH_OVERLAP0.614196-
DOCK_MAX_CLASH_OVERLAP0.614187-
DOCK_MAX_CLASH_OVERLAP0.614225-
DOCK_MAX_CLASH_OVERLAP0.614115-
DOCK_MAX_CLASH_OVERLAP0.614135-
DOCK_MAX_CLASH_OVERLAP0.617294-
DOCK_MAX_CLASH_OVERLAP0.618651-
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_RANK0.943514-
DOCK_PRE_RANK1.414727-
DOCK_PRE_RANK2.375010-
DOCK_PRE_RANK0.744477-
DOCK_PRE_RANK3.003685-
DOCK_PRE_RANK1.537697-
DOCK_PRE_RANK2.027709-
DOCK_PRE_RANK3.075626-
DOCK_PRIMARY_POSE_ID620-
DOCK_PRIMARY_POSE_ID1984-
DOCK_PRIMARY_POSE_ID3328-
DOCK_PRIMARY_POSE_ID4688-
DOCK_PRIMARY_POSE_ID5353-
DOCK_PRIMARY_POSE_ID6032-
DOCK_PRIMARY_POSE_ID9429-
DOCK_PRIMARY_POSE_ID13513-
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_t01-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR114;A:TYR191;A:TYR194;A:VAL228;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:TYR98;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:PRO88;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:HIS461;A:ILE403;A:LEU399;A:LYS407;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(NN=Cc1cnn(-c2ccccc2)c1)c1cc(-c2cccc3ccccc23)[nH]n1-
DOCK_SCAFFOLDO=C(NN=Cc1cnn(-c2ccccc2)c1)c1cc(-c2cccc3ccccc23)[nH]n1-
DOCK_SCAFFOLDO=C(NN=Cc1cnn(-c2ccccc2)c1)c1cc(-c2cccc3ccccc23)[nH]n1-
DOCK_SCAFFOLDO=C(NN=Cc1cnn(-c2ccccc2)c1)c1cc(-c2cccc3ccccc23)[nH]n1-
DOCK_SCAFFOLDO=C(NN=Cc1cnn(-c2ccccc2)c1)c1cc(-c2cccc3ccccc23)[nH]n1-
DOCK_SCAFFOLDO=C(NN=Cc1cnn(-c2ccccc2)c1)c1cc(-c2cccc3ccccc23)[nH]n1-
DOCK_SCAFFOLDC(=NN=Cc1cc(-c2cccc3ccccc23)n[nH]1)c1cnn(-c2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1cnn(-c2ccccc2)c1)c1cc(-c2cccc3ccccc23)n[nH]1-
DOCK_SCORE-27.120900-
DOCK_SCORE-25.123200-
DOCK_SCORE-27.301400-
DOCK_SCORE-26.889800-
DOCK_SCORE-31.158300-
DOCK_SCORE-21.821200-
DOCK_SCORE-18.734200-
DOCK_SCORE-18.976500-
DOCK_SCORE_INTER-26.843300-
DOCK_SCORE_INTER-28.269400-
DOCK_SCORE_INTER-29.230500-
DOCK_SCORE_INTER-30.682400-
DOCK_SCORE_INTER-32.217500-
DOCK_SCORE_INTER-28.680500-
DOCK_SCORE_INTER-22.370700-
DOCK_SCORE_INTER-19.841900-
DOCK_SCORE_INTER_KCAL-6.411415-
DOCK_SCORE_INTER_KCAL-6.752033-
DOCK_SCORE_INTER_KCAL-6.981588-
DOCK_SCORE_INTER_KCAL-7.328369-
DOCK_SCORE_INTER_KCAL-7.695021-
DOCK_SCORE_INTER_KCAL-6.850223-
DOCK_SCORE_INTER_KCAL-5.343152-
DOCK_SCORE_INTER_KCAL-4.739158-
DOCK_SCORE_INTER_NORM-0.813433-
DOCK_SCORE_INTER_NORM-0.856650-
DOCK_SCORE_INTER_NORM-0.885772-
DOCK_SCORE_INTER_NORM-0.929769-
DOCK_SCORE_INTER_NORM-0.976286-
DOCK_SCORE_INTER_NORM-0.869106-
DOCK_SCORE_INTER_NORM-0.677901-
DOCK_SCORE_INTER_NORM-0.601271-
DOCK_SCORE_INTRA-0.277569-
DOCK_SCORE_INTRA3.146230-
DOCK_SCORE_INTRA1.929070-
DOCK_SCORE_INTRA3.792610-
DOCK_SCORE_INTRA1.059150-
DOCK_SCORE_INTRA6.859320-
DOCK_SCORE_INTRA3.636570-
DOCK_SCORE_INTRA0.865488-
DOCK_SCORE_INTRA_KCAL-0.066296-
DOCK_SCORE_INTRA_KCAL0.751464-
DOCK_SCORE_INTRA_KCAL0.460751-
DOCK_SCORE_INTRA_KCAL0.905850-
DOCK_SCORE_INTRA_KCAL0.252974-
DOCK_SCORE_INTRA_KCAL1.638321-
DOCK_SCORE_INTRA_KCAL0.868580-
DOCK_SCORE_INTRA_KCAL0.206718-
DOCK_SCORE_INTRA_NORM-0.008411-
DOCK_SCORE_INTRA_NORM0.095340-
DOCK_SCORE_INTRA_NORM0.058457-
DOCK_SCORE_INTRA_NORM0.114928-
DOCK_SCORE_INTRA_NORM0.032095-
DOCK_SCORE_INTRA_NORM0.207858-
DOCK_SCORE_INTRA_NORM0.110199-
DOCK_SCORE_INTRA_NORM0.026227-
DOCK_SCORE_KCAL-6.477718-
DOCK_SCORE_KCAL-6.000576-
DOCK_SCORE_KCAL-6.520830-
DOCK_SCORE_KCAL-6.422521-
DOCK_SCORE_KCAL-7.442035-
DOCK_SCORE_KCAL-5.211906-
DOCK_SCORE_KCAL-4.474589-
DOCK_SCORE_KCAL-4.532461-
DOCK_SCORE_NORM-0.821844-
DOCK_SCORE_NORM-0.761310-
DOCK_SCORE_NORM-0.827315-
DOCK_SCORE_NORM-0.814841-
DOCK_SCORE_NORM-0.944191-
DOCK_SCORE_NORM-0.661248-
DOCK_SCORE_NORM-0.567702-
DOCK_SCORE_NORM-0.575044-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H22N6O-
DOCK_SOURCE_FORMULAC26H22N6O-
DOCK_SOURCE_FORMULAC26H22N6O-
DOCK_SOURCE_FORMULAC26H22N6O-
DOCK_SOURCE_FORMULAC26H22N6O-
DOCK_SOURCE_FORMULAC26H22N6O-
DOCK_SOURCE_FORMULAC26H22N6O-
DOCK_SOURCE_FORMULAC26H22N6O-
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_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.796340-
DOCK_SOURCE_LOGP4.796340-
DOCK_SOURCE_LOGP4.796340-
DOCK_SOURCE_LOGP4.796340-
DOCK_SOURCE_LOGP4.796340-
DOCK_SOURCE_LOGP4.796340-
DOCK_SOURCE_LOGP5.371140-
DOCK_SOURCE_LOGP4.796340-
DOCK_SOURCE_MW434.503000-
DOCK_SOURCE_MW434.503000-
DOCK_SOURCE_MW434.503000-
DOCK_SOURCE_MW434.503000-
DOCK_SOURCE_MW434.503000-
DOCK_SOURCE_MW434.503000-
DOCK_SOURCE_MW434.503000-
DOCK_SOURCE_MW434.503000-
DOCK_SOURCE_NAMEZ57388199-
DOCK_SOURCE_NAMEZ57388199-
DOCK_SOURCE_NAMEZ57388199-
DOCK_SOURCE_NAMEZ57388199-
DOCK_SOURCE_NAMEZ57388199-
DOCK_SOURCE_NAMEZ57388199-
DOCK_SOURCE_NAMEZ57388199-
DOCK_SOURCE_NAMEZ57388199-
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_TPSA87.960000-
DOCK_SOURCE_TPSA87.960000-
DOCK_SOURCE_TPSA87.960000-
DOCK_SOURCE_TPSA87.960000-
DOCK_SOURCE_TPSA87.960000-
DOCK_SOURCE_TPSA87.960000-
DOCK_SOURCE_TPSA91.450000-
DOCK_SOURCE_TPSA87.960000-
DOCK_STRAIN_DELTA13.841311-
DOCK_STRAIN_DELTA21.109994-
DOCK_STRAIN_DELTA17.397406-
DOCK_STRAIN_DELTA14.945225-
DOCK_STRAIN_DELTA18.281727-
DOCK_STRAIN_DELTA20.220300-
DOCK_STRAIN_DELTA30.591905-
DOCK_STRAIN_DELTA20.064259-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT14-
DOCK_TARGETT20-
EXACT_MASS434.18550932400007Da
FORMULAC26H22N6O-
HBA4-
HBD2-
LOGP4.796340000000004-
MOL_WEIGHT434.50300000000016g/mol
QED_SCORE0.30773956119831253-
ROTATABLE_BONDS5-
TPSA87.96A^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
 0.7633810195800521 -26.8898 15 0.79 - Best pose
T01 T01 selection_import_t01 1
native pose available
 0.9612587282449622 -27.1209 16 0.76 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.4412018690246926 -25.1232 14 0.70 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.5629610996764716 -21.8212 12 0.57 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.0695638733844843 -18.7342 6 0.40 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.3966992058634435 -27.3014 14 0.82 - Best pose
T08 T08 selection_import_t08 1
native pose available
 3.0264509688115697 -31.1583 17 0.89 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.100681749180362 -18.9765 5 0.62 - 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
625 0.7633810195800521 -0.929769 -26.8898 1 16 15 0.79 0.00 0.00 0.20 - no geometry warning; 13 clashes; 2 protein contact clashes Open pose
T01 — T01 1 poses · report selection_import_t01
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
620 0.9612587282449622 -0.813433 -27.1209 1 19 16 0.76 0.20 0.20 0.20 - no geometry warning; 13 clashes; 2 protein contact clashes 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
629 1.4412018690246926 -0.85665 -25.1232 3 19 14 0.70 0.14 0.20 0.20 - no geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 21.1 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
614 1.5629610996764716 -0.869106 -21.8212 6 17 12 0.57 0.14 0.17 0.17 - no geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 20.2 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
621 2.0695638733844843 -0.677901 -18.7342 7 9 6 0.40 0.00 0.20 0.20 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 30.6 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
618 2.3966992058634435 -0.885772 -27.3014 5 18 14 0.82 0.29 0.33 0.40 - no geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash 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
612 3.0264509688115697 -0.976286 -31.1583 10 18 17 0.89 0.50 0.60 0.60 - no geometry warning; 13 clashes; 1 protein clash; 1 severe cofactor-context clash Open pose
T20 — T20 1 poses · report selection_import_t20
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
634 3.100681749180362 -0.601271 -18.9765 5 12 5 0.62 0.00 0.00 0.00 - no geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 20.1 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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