FAIRMol

TC491

ID 2936

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

SMILES: Cc1cc(C)c2c(c1C)O[C@@](C)(c1cn(CCc3cc(O)cc(O)c3)nn1)CN2Cc1ccc(O)cc1

Formula: C29H32N4O4 | MW: 500.5990000000003

LogP: 4.877260000000004 | TPSA: 103.87

HBA/HBD: 7/3 | RotB: 6

InChIKey: NGTIQTVYHHSVOE-GDLZYMKVSA-N

Recognized patterns

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

Bio motif

Resorcinol H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×3 P-gp efflux flag

Functional group

Phenol ×3 Tertiary amine Aryl ether Ether

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.706539-
DOCK_BASE_INTER_RANK-0.572857-
DOCK_BASE_INTER_RANK-0.849440-
DOCK_BASE_INTER_RANK-1.029140-
DOCK_BASE_INTER_RANK-0.728973-
DOCK_BASE_INTER_RANK-0.658079-
DOCK_BASE_INTER_RANK-0.792634-
DOCK_BASE_INTER_RANK-0.722783-
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_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK3.630597-
DOCK_FINAL_RANK3.689013-
DOCK_FINAL_RANK5.420156-
DOCK_FINAL_RANK3.067660-
DOCK_FINAL_RANK5.027501-
DOCK_FINAL_RANK3.312810-
DOCK_FINAL_RANK3.177751-
DOCK_FINAL_RANK2.630080-
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:ALA2841-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP691-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3501-
DOCK_IFP::A:LEU3721-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3361-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR3711-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS901-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR611-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL441-
DOCK_IFP::B:VAL871-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3301-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2291-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:ILE2881-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::C:TYR2211-
DOCK_IFP::D:HIS2671-
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_OVERLAP0.640312-
DOCK_MAX_CLASH_OVERLAP0.640339-
DOCK_MAX_CLASH_OVERLAP0.640343-
DOCK_MAX_CLASH_OVERLAP0.640374-
DOCK_MAX_CLASH_OVERLAP0.640325-
DOCK_MAX_CLASH_OVERLAP0.640355-
DOCK_MAX_CLASH_OVERLAP0.681090-
DOCK_MAX_CLASH_OVERLAP0.640330-
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_RANK5.390445-
DOCK_PRE_RANK3.141503-
DOCK_PRE_RANK3.657364-
DOCK_PRE_RANK3.591729-
DOCK_PRE_RANK3.038676-
DOCK_PRE_RANK4.989802-
DOCK_PRE_RANK2.601900-
DOCK_PRE_RANK3.268603-
DOCK_PRIMARY_POSE_ID7006-
DOCK_PRIMARY_POSE_ID11787-
DOCK_PRIMARY_POSE_ID4307-
DOCK_PRIMARY_POSE_ID13801-
DOCK_PRIMARY_POSE_ID5631-
DOCK_PRIMARY_POSE_ID11116-
DOCK_PRIMARY_POSE_ID12463-
DOCK_PRIMARY_POSE_ID9076-
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_t09-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU350;A:LEU372;A:PHE383;A:PRO338;A:PRO340;A:PRO344;A:THR241;A:TYR370;A:TYR371;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:MET75;B:PRO12;B:SER43;B:SER71;B:TYR46;B:VAL44-
DOCK_RESIDUE_CONTACTSC:ARG222;C:ARG228;C:ARG287;C:ASP330;C:GLN165;C:GLY196;C:GLY197;C:GLY229;C:GLY286;C:ILE288;C:LEU227;C:MET333;C:NDP800;C:PHE198;C:PHE230;C:TYR221-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA363;A:ARG228;A:ARG287;A:CYS375;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS428;A:ILE285;A:ILE378;A:LEU227;A:LEU332;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:TYR221;A:VAL362-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG97;B:LEU94;B:LYS57;B:LYS90;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER86;B:THR61;B:THR83;B:VAL156;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;D:HIS267-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASP69;A:GLN124;A:GLN220;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:FAD501;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:PRO336;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCORE-36.652000-
DOCK_SCORE-16.315400-
DOCK_SCORE-27.600500-
DOCK_SCORE-21.367900-
DOCK_SCORE-23.764100-
DOCK_SCORE-24.979600-
DOCK_SCORE-24.544600-
DOCK_SCORE-24.008100-
DOCK_SCORE_INTER-26.972000-
DOCK_SCORE_INTER-31.429300-
DOCK_SCORE_INTER-26.142000-
DOCK_SCORE_INTER-38.078100-
DOCK_SCORE_INTER-24.348900-
DOCK_SCORE_INTER-26.743000-
DOCK_SCORE_INTER-29.327500-
DOCK_SCORE_INTER-21.195700-
DOCK_SCORE_INTER_KCAL-5.062508-
DOCK_SCORE_INTER_KCAL-5.815637-
DOCK_SCORE_INTER_KCAL-6.442154-
DOCK_SCORE_INTER_KCAL-7.506763-
DOCK_SCORE_INTER_KCAL-9.094802-
DOCK_SCORE_INTER_KCAL-6.387459-
DOCK_SCORE_INTER_KCAL-6.243912-
DOCK_SCORE_INTER_KCAL-7.004756-
DOCK_SCORE_INTER_NORM-0.722783-
DOCK_SCORE_INTER_NORM-0.849440-
DOCK_SCORE_INTER_NORM-1.029140-
DOCK_SCORE_INTER_NORM-0.706539-
DOCK_SCORE_INTER_NORM-0.792634-
DOCK_SCORE_INTER_NORM-0.658079-
DOCK_SCORE_INTER_NORM-0.572857-
DOCK_SCORE_INTER_NORM-0.728973-
DOCK_SCORE_INTRA2.198410-
DOCK_SCORE_INTRA6.449710-
DOCK_SCORE_INTRA5.604080-
DOCK_SCORE_INTRA4.880340-
DOCK_SCORE_INTRA0.340802-
DOCK_SCORE_INTRA1.726940-
DOCK_SCORE_INTRA2.377850-
DOCK_SCORE_INTRA1.426030-
DOCK_SCORE_INTRA_KCAL1.338512-
DOCK_SCORE_INTRA_KCAL1.165650-
DOCK_SCORE_INTRA_KCAL0.340602-
DOCK_SCORE_INTRA_KCAL1.540487-
DOCK_SCORE_INTRA_KCAL0.567940-
DOCK_SCORE_INTRA_KCAL0.525081-
DOCK_SCORE_INTRA_KCAL0.412473-
DOCK_SCORE_INTRA_KCAL0.081399-
DOCK_SCORE_INTRA_NORM0.151462-
DOCK_SCORE_INTRA_NORM0.131901-
DOCK_SCORE_INTRA_NORM0.064266-
DOCK_SCORE_INTRA_NORM0.059416-
DOCK_SCORE_INTRA_NORM0.038541-
DOCK_SCORE_INTRA_NORM0.009211-
DOCK_SCORE_INTRA_NORM0.046674-
DOCK_SCORE_INTRA_NORM0.174317-
DOCK_SCORE_KCAL-5.966278-
DOCK_SCORE_KCAL-5.862380-
DOCK_SCORE_KCAL-8.754184-
DOCK_SCORE_KCAL-5.675960-
DOCK_SCORE_KCAL-3.896868-
DOCK_SCORE_KCAL-5.103637-
DOCK_SCORE_KCAL-5.734239-
DOCK_SCORE_KCAL-6.592269-
DOCK_SCORE_NORM-0.440956-
DOCK_SCORE_NORM-0.577511-
DOCK_SCORE_NORM-0.648868-
DOCK_SCORE_NORM-0.675123-
DOCK_SCORE_NORM-0.990596-
DOCK_SCORE_NORM-0.745960-
DOCK_SCORE_NORM-0.663367-
DOCK_SCORE_NORM-0.642273-
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_FILET18_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_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC29H32N4O4-
DOCK_SOURCE_FORMULAC29H32N4O4-
DOCK_SOURCE_FORMULAC29H32N4O4-
DOCK_SOURCE_FORMULAC29H32N4O4-
DOCK_SOURCE_FORMULAC29H32N4O4-
DOCK_SOURCE_FORMULAC29H32N4O4-
DOCK_SOURCE_FORMULAC29H32N4O4-
DOCK_SOURCE_FORMULAC29H32N4O4-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
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_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP4.877260-
DOCK_SOURCE_LOGP4.877260-
DOCK_SOURCE_LOGP4.877260-
DOCK_SOURCE_LOGP4.877260-
DOCK_SOURCE_LOGP4.877260-
DOCK_SOURCE_LOGP4.877260-
DOCK_SOURCE_LOGP4.877260-
DOCK_SOURCE_LOGP4.877260-
DOCK_SOURCE_MW500.599000-
DOCK_SOURCE_MW500.599000-
DOCK_SOURCE_MW500.599000-
DOCK_SOURCE_MW500.599000-
DOCK_SOURCE_MW500.599000-
DOCK_SOURCE_MW500.599000-
DOCK_SOURCE_MW500.599000-
DOCK_SOURCE_MW500.599000-
DOCK_SOURCE_NAMETC491-
DOCK_SOURCE_NAMETC491-
DOCK_SOURCE_NAMETC491-
DOCK_SOURCE_NAMETC491-
DOCK_SOURCE_NAMETC491-
DOCK_SOURCE_NAMETC491-
DOCK_SOURCE_NAMETC491-
DOCK_SOURCE_NAMETC491-
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_TPSA103.870000-
DOCK_SOURCE_TPSA103.870000-
DOCK_SOURCE_TPSA103.870000-
DOCK_SOURCE_TPSA103.870000-
DOCK_SOURCE_TPSA103.870000-
DOCK_SOURCE_TPSA103.870000-
DOCK_SOURCE_TPSA103.870000-
DOCK_SOURCE_TPSA103.870000-
DOCK_STRAIN_DELTA24.623700-
DOCK_STRAIN_DELTA22.316157-
DOCK_STRAIN_DELTA22.867141-
DOCK_STRAIN_DELTA27.439923-
DOCK_STRAIN_DELTA31.841585-
DOCK_STRAIN_DELTA28.946420-
DOCK_STRAIN_DELTA23.356297-
DOCK_STRAIN_DELTA28.282282-
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_TARGETT21-
DOCK_TARGETT19-
DOCK_TARGETT11-
DOCK_TARGETT18-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT07-
DOCK_TARGETT09-
EXACT_MASS500.242355504Da
FORMULAC29H32N4O4-
HBA7-
HBD3-
LOGP4.877260000000004-
MOL_WEIGHT500.5990000000003g/mol
QED_SCORE0.34673134117825793-
ROTATABLE_BONDS6-
TPSA103.87A^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
T14 T14 selection_import_t14 1
native pose available
 2.630079909973411 -24.0081 9 0.60 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.0676599310111645 -23.7641 12 0.57 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.1777508227757316 -16.3154 8 0.62 - Best pose
T19 T19 selection_import_t19 1
native pose available
 3.3128101503028407 -24.9796 12 0.44 - Best pose
T07 T07 selection_import_t07 1
native pose available
 3.630597105528765 -36.652 11 0.58 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.6890132466315455 -27.6005 13 0.93 - Best pose
T17 T17 selection_import_t17 1
native pose available
 5.027501237967726 -21.3679 8 0.67 - Best pose
T11 T11 selection_import_t11 1
native pose available
 5.4201557790674135 -24.5446 12 0.67 - Best 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
268 2.630079909973411 -0.658079 -24.0081 8 16 9 0.60 0.00 0.20 0.20 - no geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 22.3 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
213 3.0676599310111645 -0.706539 -23.7641 7 15 12 0.57 0.29 0.17 0.17 - no geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 22.9 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
266 3.1777508227757316 -0.572857 -16.3154 4 17 8 0.62 - - - - no geometry warning; 18 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 27.4 Open pose
T19 — T19 1 poses · report selection_import_t19
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
262 3.3128101503028407 -0.84944 -24.9796 11 16 12 0.44 0.08 0.20 0.25 - no geometry warning; 18 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 31.8 Open 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
244 3.630597105528765 -1.02914 -36.652 6 15 11 0.58 0.50 0.40 0.40 - no geometry warning; 16 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 28.9 Open pose
T21 — T21 1 poses · report selection_import_t21
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
243 3.6890132466315455 -0.792634 -27.6005 12 20 13 0.93 0.42 0.44 0.62 - no geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 24.6 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
273 5.027501237967726 -0.728973 -21.3679 7 22 8 0.67 0.00 0.00 1.00 - no geometry warning; 17 clashes; 3 protein clashes; moderate strain Δ 28.3 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
232 5.4201557790674135 -0.722783 -24.5446 5 18 12 0.67 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein clashes; moderate strain Δ 23.4 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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