FAIRMol

CKP-28

ID 2649

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

SMILES: Nc1cccc2c1[nH+]cn2Cc1ccc(-c2ccccc2)cc1

Formula: C20H18N3+ | MW: 300.385

LogP: 3.752900000000002 | TPSA: 45.089999999999996

HBA/HBD: 1/1 | RotB: 3

InChIKey: TZNVVXCNJPJUCU-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

Biphenyl H-bond acceptor N ×2 H-bond donor ×2 Gatekeeper aromatic ×3 Ionizable base

Functional group

Primary amine

Ring system

Benzene ×3 Benzimidazole Imidazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.025230-
DOCK_BASE_INTER_RANK-1.476760-
DOCK_BASE_INTER_RANK-1.437490-
DOCK_BASE_INTER_RANK-1.099310-
DOCK_BASE_INTER_RANK-1.210410-
DOCK_BASE_INTER_RANK-1.056270-
DOCK_BASE_INTER_RANK-0.985005-
DOCK_BASE_INTER_RANK-0.955457-
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_COUNT12.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.090309-
DOCK_FINAL_RANK-0.139766-
DOCK_FINAL_RANK-0.127281-
DOCK_FINAL_RANK0.747121-
DOCK_FINAL_RANK2.886404-
DOCK_FINAL_RANK1.881646-
DOCK_FINAL_RANK3.358194-
DOCK_FINAL_RANK0.590199-
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:ALA1111-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1271-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1861-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE481-
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:LEU3391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU931-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
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_OVERLAP0.637867-
DOCK_MAX_CLASH_OVERLAP0.637956-
DOCK_MAX_CLASH_OVERLAP0.637929-
DOCK_MAX_CLASH_OVERLAP0.637910-
DOCK_MAX_CLASH_OVERLAP0.637979-
DOCK_MAX_CLASH_OVERLAP0.637934-
DOCK_MAX_CLASH_OVERLAP0.637885-
DOCK_MAX_CLASH_OVERLAP0.637841-
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_RANK5.069539-
DOCK_PRE_RANK-0.155031-
DOCK_PRE_RANK-0.142447-
DOCK_PRE_RANK0.730970-
DOCK_PRE_RANK2.864641-
DOCK_PRE_RANK1.861316-
DOCK_PRE_RANK3.329157-
DOCK_PRE_RANK0.576292-
DOCK_PRIMARY_POSE_ID3650-
DOCK_PRIMARY_POSE_ID4339-
DOCK_PRIMARY_POSE_ID5007-
DOCK_PRIMARY_POSE_ID7044-
DOCK_PRIMARY_POSE_ID8342-
DOCK_PRIMARY_POSE_ID9124-
DOCK_PRIMARY_POSE_ID10531-
DOCK_PRIMARY_POSE_ID11812-
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_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ARG100;A:ARG59;A:GLY161;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_CONTACTSA:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASP127;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:ILE126;A:ILE48;A:LEU194;A:LEU93;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP233;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE196;A:PHE238;A:PRO113;A:SER195;A:SER200;A:THR132;A:TYR278;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:ASN91;A:GLU186;A:GLY214;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDc1ccc(-c2ccc(Cn3c[nH+]c4ccccc43)cc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccc(Cn3c[nH+]c4ccccc43)cc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccc(Cn3c[nH+]c4ccccc43)cc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccc(Cn3c[nH+]c4ccccc43)cc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccc(Cn3c[nH+]c4ccccc43)cc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccc(Cn3c[nH+]c4ccccc43)cc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccc(Cn3c[nH+]c4ccccc43)cc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccc(Cn3c[nH+]c4ccccc43)cc2)cc1-
DOCK_SCORE-22.529800-
DOCK_SCORE-33.868400-
DOCK_SCORE-33.038600-
DOCK_SCORE-23.547800-
DOCK_SCORE-25.731100-
DOCK_SCORE-24.164200-
DOCK_SCORE-21.601800-
DOCK_SCORE-20.926800-
DOCK_SCORE_INTER-23.580400-
DOCK_SCORE_INTER-33.965600-
DOCK_SCORE_INTER-33.062200-
DOCK_SCORE_INTER-25.284200-
DOCK_SCORE_INTER-27.839400-
DOCK_SCORE_INTER-24.294300-
DOCK_SCORE_INTER-22.655100-
DOCK_SCORE_INTER-21.975500-
DOCK_SCORE_INTER_KCAL-5.632084-
DOCK_SCORE_INTER_KCAL-8.112548-
DOCK_SCORE_INTER_KCAL-7.896774-
DOCK_SCORE_INTER_KCAL-6.039030-
DOCK_SCORE_INTER_KCAL-6.649329-
DOCK_SCORE_INTER_KCAL-5.802596-
DOCK_SCORE_INTER_KCAL-5.411080-
DOCK_SCORE_INTER_KCAL-5.248760-
DOCK_SCORE_INTER_NORM-1.025230-
DOCK_SCORE_INTER_NORM-1.476760-
DOCK_SCORE_INTER_NORM-1.437490-
DOCK_SCORE_INTER_NORM-1.099310-
DOCK_SCORE_INTER_NORM-1.210410-
DOCK_SCORE_INTER_NORM-1.056270-
DOCK_SCORE_INTER_NORM-0.985005-
DOCK_SCORE_INTER_NORM-0.955457-
DOCK_SCORE_INTRA0.853317-
DOCK_SCORE_INTRA0.097163-
DOCK_SCORE_INTRA0.023617-
DOCK_SCORE_INTRA1.736470-
DOCK_SCORE_INTRA2.108370-
DOCK_SCORE_INTRA0.130110-
DOCK_SCORE_INTRA1.031810-
DOCK_SCORE_INTRA1.048720-
DOCK_SCORE_INTRA_KCAL0.203811-
DOCK_SCORE_INTRA_KCAL0.023207-
DOCK_SCORE_INTRA_KCAL0.005641-
DOCK_SCORE_INTRA_KCAL0.414749-
DOCK_SCORE_INTRA_KCAL0.503576-
DOCK_SCORE_INTRA_KCAL0.031076-
DOCK_SCORE_INTRA_KCAL0.246444-
DOCK_SCORE_INTRA_KCAL0.250483-
DOCK_SCORE_INTRA_NORM0.037101-
DOCK_SCORE_INTRA_NORM0.004224-
DOCK_SCORE_INTRA_NORM0.001027-
DOCK_SCORE_INTRA_NORM0.075498-
DOCK_SCORE_INTRA_NORM0.091668-
DOCK_SCORE_INTRA_NORM0.005657-
DOCK_SCORE_INTRA_NORM0.044861-
DOCK_SCORE_INTRA_NORM0.045596-
DOCK_SCORE_KCAL-5.381153-
DOCK_SCORE_KCAL-8.089332-
DOCK_SCORE_KCAL-7.891137-
DOCK_SCORE_KCAL-5.624298-
DOCK_SCORE_KCAL-6.145770-
DOCK_SCORE_KCAL-5.771523-
DOCK_SCORE_KCAL-5.159504-
DOCK_SCORE_KCAL-4.998282-
DOCK_SCORE_NORM-0.979555-
DOCK_SCORE_NORM-1.472540-
DOCK_SCORE_NORM-1.436460-
DOCK_SCORE_NORM-1.023820-
DOCK_SCORE_NORM-1.118740-
DOCK_SCORE_NORM-1.050620-
DOCK_SCORE_NORM-0.939211-
DOCK_SCORE_NORM-0.909861-
DOCK_SCORE_RESTR0.197292-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.021461-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.008578-
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_NORM0.000933-
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_FILET06_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_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H18N3+-
DOCK_SOURCE_FORMULAC20H18N3+-
DOCK_SOURCE_FORMULAC20H18N3+-
DOCK_SOURCE_FORMULAC20H18N3+-
DOCK_SOURCE_FORMULAC20H18N3+-
DOCK_SOURCE_FORMULAC20H18N3+-
DOCK_SOURCE_FORMULAC20H18N3+-
DOCK_SOURCE_FORMULAC20H18N3+-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP3.752900-
DOCK_SOURCE_LOGP3.752900-
DOCK_SOURCE_LOGP3.752900-
DOCK_SOURCE_LOGP3.752900-
DOCK_SOURCE_LOGP3.752900-
DOCK_SOURCE_LOGP3.752900-
DOCK_SOURCE_LOGP3.752900-
DOCK_SOURCE_LOGP3.752900-
DOCK_SOURCE_MW300.385000-
DOCK_SOURCE_MW300.385000-
DOCK_SOURCE_MW300.385000-
DOCK_SOURCE_MW300.385000-
DOCK_SOURCE_MW300.385000-
DOCK_SOURCE_MW300.385000-
DOCK_SOURCE_MW300.385000-
DOCK_SOURCE_MW300.385000-
DOCK_SOURCE_NAMECKP-28-
DOCK_SOURCE_NAMECKP-28-
DOCK_SOURCE_NAMECKP-28-
DOCK_SOURCE_NAMECKP-28-
DOCK_SOURCE_NAMECKP-28-
DOCK_SOURCE_NAMECKP-28-
DOCK_SOURCE_NAMECKP-28-
DOCK_SOURCE_NAMECKP-28-
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_TPSA45.090000-
DOCK_SOURCE_TPSA45.090000-
DOCK_SOURCE_TPSA45.090000-
DOCK_SOURCE_TPSA45.090000-
DOCK_SOURCE_TPSA45.090000-
DOCK_SOURCE_TPSA45.090000-
DOCK_SOURCE_TPSA45.090000-
DOCK_SOURCE_TPSA45.090000-
DOCK_STRAIN_DELTA16.616655-
DOCK_STRAIN_DELTA11.270000-
DOCK_STRAIN_DELTA11.161038-
DOCK_STRAIN_DELTA12.224729-
DOCK_STRAIN_DELTA17.459425-
DOCK_STRAIN_DELTA16.233640-
DOCK_STRAIN_DELTA22.903196-
DOCK_STRAIN_DELTA9.714120-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS300.14952399608995Da
FORMULAC20H18N3+-
HBA1-
HBD1-
LOGP3.752900000000002-
MOL_WEIGHT300.385g/mol
QED_SCORE0.5753639659096176-
ROTATABLE_BONDS3-
TPSA45.089999999999996A^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
 -0.13976627593331645 -33.8684 12 0.63 - Best pose
T08 T08 selection_import_t08 1
native pose available
 -0.1272805151622386 -33.0386 12 0.63 - Best pose
T18 T18 selection_import_t18 1
native pose available
 0.5901992826957818 -20.9268 8 0.62 - Best pose
T11 T11 selection_import_t11 1
native pose available
 0.7471206776409113 -23.5478 11 0.61 - Best pose
T14 T14 selection_import_t14 1
native pose available
 1.8816462000984255 -24.1642 8 0.53 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.886404467202735 -25.7311 14 0.74 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.3581943353758192 -21.6018 5 0.42 - Best pose
T06 T06 selection_import_t06 1
native pose available
 5.09030891194505 -22.5298 13 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
276 -0.13976627593331645 -1.47676 -33.8684 7 13 12 0.63 0.50 0.40 0.40 - no geometry warning; 9 clashes; 2 protein contact clashes; 3 cofactor-context clashes 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
266 -0.1272805151622386 -1.43749 -33.0386 7 13 12 0.63 0.50 0.40 0.40 - no geometry warning; 9 clashes; 2 protein contact clashes; 3 cofactor-context clashes 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
291 0.5901992826957818 -0.955457 -20.9268 6 14 8 0.62 - - - - no geometry warning; 9 clashes; 3 protein contact clashes 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
270 0.7471206776409113 -1.09931 -23.5478 2 19 11 0.61 0.00 0.00 0.00 - no geometry warning; 10 clashes; 4 protein contact clashes 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
316 1.8816462000984255 -1.05627 -24.1642 4 14 8 0.53 0.00 0.20 0.20 - no geometry warning; 9 clashes; 1 protein clash Open 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
212 2.886404467202735 -1.21041 -25.7311 5 21 14 0.74 0.22 0.29 0.43 - no geometry warning; 10 clashes; 1 protein clash Open pose
T16 — T16 1 poses · report selection_import_t16
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
366 3.3581943353758192 -0.985005 -21.6018 5 15 5 0.42 - - - - no geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 22.9 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
264 5.09030891194505 -1.02523 -22.5298 4 16 13 0.62 0.00 0.00 0.00 - no geometry warning; 12 clashes; 3 protein clashes 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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