FAIRMol

Z44426251

ID 3797

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

SMILES: Cc1ccc(NC(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cn(-c3ccc(C)c(C)c3)c2=O)cc1C

Formula: C29H25ClN2O4 | MW: 500.9820000000003

LogP: 5.913480000000005 | TPSA: 88.4

HBA/HBD: 4/2 | RotB: 5

InChIKey: JRIVQHJMXIBSTI-UHFFFAOYSA-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 H-bond acceptor O ×3 H-bond donor ×2 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl ×2 Amide Ketone Secondary amine Phenol Chlorine

Ring system

Benzene ×3 Pyridine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.748195-
DOCK_BASE_INTER_RANK-0.772899-
DOCK_BASE_INTER_RANK-0.802610-
DOCK_BASE_INTER_RANK-0.699970-
DOCK_BASE_INTER_RANK-0.721545-
DOCK_BASE_INTER_RANK-0.579105-
DOCK_BASE_INTER_RANK-0.962770-
DOCK_BASE_INTER_RANK-0.556610-
DOCK_BASE_INTER_RANK-0.919621-
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_COUNT16.000000-
DOCK_CLASH_COUNT23.000000-
DOCK_CLASH_COUNT23.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT24.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT23.000000-
DOCK_CLASH_COUNT24.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT25.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.630821-
DOCK_FINAL_RANK5.176798-
DOCK_FINAL_RANK3.542018-
DOCK_FINAL_RANK4.501766-
DOCK_FINAL_RANK2.218837-
DOCK_FINAL_RANK2.531372-
DOCK_FINAL_RANK5.840278-
DOCK_FINAL_RANK4.364536-
DOCK_FINAL_RANK4.278459-
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:ALA401-
DOCK_IFP::A:ALA481-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN221-
DOCK_IFP::A:ASN3271-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2011-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU511-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3921-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY1611-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.637447-
DOCK_MAX_CLASH_OVERLAP0.638549-
DOCK_MAX_CLASH_OVERLAP0.637502-
DOCK_MAX_CLASH_OVERLAP0.659276-
DOCK_MAX_CLASH_OVERLAP0.636957-
DOCK_MAX_CLASH_OVERLAP0.637399-
DOCK_MAX_CLASH_OVERLAP0.706569-
DOCK_MAX_CLASH_OVERLAP0.639133-
DOCK_MAX_CLASH_OVERLAP0.637529-
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_RANK3.543980-
DOCK_PRE_RANK5.124617-
DOCK_PRE_RANK3.495181-
DOCK_PRE_RANK4.462626-
DOCK_PRE_RANK2.183175-
DOCK_PRE_RANK2.493538-
DOCK_PRE_RANK5.822709-
DOCK_PRE_RANK4.342240-
DOCK_PRE_RANK4.232987-
DOCK_PRIMARY_POSE_ID7146-
DOCK_PRIMARY_POSE_ID7819-
DOCK_PRIMARY_POSE_ID8502-
DOCK_PRIMARY_POSE_ID9196-
DOCK_PRIMARY_POSE_ID9984-
DOCK_PRIMARY_POSE_ID11933-
DOCK_PRIMARY_POSE_ID12542-
DOCK_PRIMARY_POSE_ID13282-
DOCK_PRIMARY_POSE_ID14614-
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_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASN327;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY201;A:GLY235;A:GLY236;A:GLY276;A:GLY393;A:HIS197;A:HIS333;A:LYS69;A:SER200;A:TYR331;A:TYR389;A:VAL392-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA77;B:ALA90;B:ARG74;B:ASN208;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN22;A:ASP116;A:GLU18;A:GLY112;A:GLY13;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY161;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER162;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER464;A:SER470;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA40;A:ALA48;A:ALA70;A:ASN126;A:ASN41;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:LEU31;A:LEU39;A:LEU51;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=C(c1ccccc1)c1cc(C(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)c1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1cc(C(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)c1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1cc(C(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)c1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1cc(C(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)c1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1cc(C(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)c1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1cc(C(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)c1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1cc(C(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)c1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1cc(C(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)c1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1cc(C(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)c1-
DOCK_SCORE-16.718300-
DOCK_SCORE-26.762300-
DOCK_SCORE-29.199400-
DOCK_SCORE-21.859900-
DOCK_SCORE-26.209200-
DOCK_SCORE-18.960800-
DOCK_SCORE-35.973700-
DOCK_SCORE-19.911500-
DOCK_SCORE-28.581700-
DOCK_SCORE_INTER-26.935000-
DOCK_SCORE_INTER-27.824400-
DOCK_SCORE_INTER-28.893900-
DOCK_SCORE_INTER-25.198900-
DOCK_SCORE_INTER-25.975600-
DOCK_SCORE_INTER-20.847800-
DOCK_SCORE_INTER-34.659700-
DOCK_SCORE_INTER-20.037900-
DOCK_SCORE_INTER-33.106300-
DOCK_SCORE_INTER_KCAL-6.433317-
DOCK_SCORE_INTER_KCAL-6.645747-
DOCK_SCORE_INTER_KCAL-6.901192-
DOCK_SCORE_INTER_KCAL-6.018656-
DOCK_SCORE_INTER_KCAL-6.204168-
DOCK_SCORE_INTER_KCAL-4.979414-
DOCK_SCORE_INTER_KCAL-8.278331-
DOCK_SCORE_INTER_KCAL-4.785972-
DOCK_SCORE_INTER_KCAL-7.907307-
DOCK_SCORE_INTER_NORM-0.748195-
DOCK_SCORE_INTER_NORM-0.772899-
DOCK_SCORE_INTER_NORM-0.802610-
DOCK_SCORE_INTER_NORM-0.699970-
DOCK_SCORE_INTER_NORM-0.721545-
DOCK_SCORE_INTER_NORM-0.579105-
DOCK_SCORE_INTER_NORM-0.962770-
DOCK_SCORE_INTER_NORM-0.556610-
DOCK_SCORE_INTER_NORM-0.919621-
DOCK_SCORE_INTRA10.216800-
DOCK_SCORE_INTRA0.996342-
DOCK_SCORE_INTRA-0.305470-
DOCK_SCORE_INTRA3.338980-
DOCK_SCORE_INTRA-0.233591-
DOCK_SCORE_INTRA1.887000-
DOCK_SCORE_INTRA-2.337110-
DOCK_SCORE_INTRA0.126418-
DOCK_SCORE_INTRA4.524610-
DOCK_SCORE_INTRA_KCAL2.440242-
DOCK_SCORE_INTRA_KCAL0.237972-
DOCK_SCORE_INTRA_KCAL-0.072960-
DOCK_SCORE_INTRA_KCAL0.797502-
DOCK_SCORE_INTRA_KCAL-0.055792-
DOCK_SCORE_INTRA_KCAL0.450702-
DOCK_SCORE_INTRA_KCAL-0.558209-
DOCK_SCORE_INTRA_KCAL0.030194-
DOCK_SCORE_INTRA_KCAL1.080685-
DOCK_SCORE_INTRA_NORM0.283799-
DOCK_SCORE_INTRA_NORM0.027676-
DOCK_SCORE_INTRA_NORM-0.008485-
DOCK_SCORE_INTRA_NORM0.092750-
DOCK_SCORE_INTRA_NORM-0.006489-
DOCK_SCORE_INTRA_NORM0.052417-
DOCK_SCORE_INTRA_NORM-0.064920-
DOCK_SCORE_INTRA_NORM0.003512-
DOCK_SCORE_INTRA_NORM0.125684-
DOCK_SCORE_KCAL-3.993099-
DOCK_SCORE_KCAL-6.392068-
DOCK_SCORE_KCAL-6.974160-
DOCK_SCORE_KCAL-5.221150-
DOCK_SCORE_KCAL-6.259963-
DOCK_SCORE_KCAL-4.528711-
DOCK_SCORE_KCAL-8.592174-
DOCK_SCORE_KCAL-4.755782-
DOCK_SCORE_KCAL-6.826625-
DOCK_SCORE_NORM-0.464396-
DOCK_SCORE_NORM-0.743396-
DOCK_SCORE_NORM-0.811095-
DOCK_SCORE_NORM-0.607220-
DOCK_SCORE_NORM-0.728034-
DOCK_SCORE_NORM-0.526688-
DOCK_SCORE_NORM-0.999270-
DOCK_SCORE_NORM-0.553098-
DOCK_SCORE_NORM-0.793937-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.065770-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.023120-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.001827-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.028420-
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_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_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_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC29H25ClN2O4-
DOCK_SOURCE_FORMULAC29H25ClN2O4-
DOCK_SOURCE_FORMULAC29H25ClN2O4-
DOCK_SOURCE_FORMULAC29H25ClN2O4-
DOCK_SOURCE_FORMULAC29H25ClN2O4-
DOCK_SOURCE_FORMULAC29H25ClN2O4-
DOCK_SOURCE_FORMULAC29H25ClN2O4-
DOCK_SOURCE_FORMULAC29H25ClN2O4-
DOCK_SOURCE_FORMULAC29H25ClN2O4-
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_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_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP5.913480-
DOCK_SOURCE_LOGP5.913480-
DOCK_SOURCE_LOGP5.913480-
DOCK_SOURCE_LOGP5.913480-
DOCK_SOURCE_LOGP5.913480-
DOCK_SOURCE_LOGP5.913480-
DOCK_SOURCE_LOGP5.913480-
DOCK_SOURCE_LOGP5.913480-
DOCK_SOURCE_LOGP5.913480-
DOCK_SOURCE_MW500.982000-
DOCK_SOURCE_MW500.982000-
DOCK_SOURCE_MW500.982000-
DOCK_SOURCE_MW500.982000-
DOCK_SOURCE_MW500.982000-
DOCK_SOURCE_MW500.982000-
DOCK_SOURCE_MW500.982000-
DOCK_SOURCE_MW500.982000-
DOCK_SOURCE_MW500.982000-
DOCK_SOURCE_NAMEZ44426251-
DOCK_SOURCE_NAMEZ44426251-
DOCK_SOURCE_NAMEZ44426251-
DOCK_SOURCE_NAMEZ44426251-
DOCK_SOURCE_NAMEZ44426251-
DOCK_SOURCE_NAMEZ44426251-
DOCK_SOURCE_NAMEZ44426251-
DOCK_SOURCE_NAMEZ44426251-
DOCK_SOURCE_NAMEZ44426251-
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_RINGS4.000000-
DOCK_SOURCE_TPSA88.400000-
DOCK_SOURCE_TPSA88.400000-
DOCK_SOURCE_TPSA88.400000-
DOCK_SOURCE_TPSA88.400000-
DOCK_SOURCE_TPSA88.400000-
DOCK_SOURCE_TPSA88.400000-
DOCK_SOURCE_TPSA88.400000-
DOCK_SOURCE_TPSA88.400000-
DOCK_SOURCE_TPSA88.400000-
DOCK_STRAIN_DELTA50.698769-
DOCK_STRAIN_DELTA35.832103-
DOCK_STRAIN_DELTA33.196672-
DOCK_STRAIN_DELTA29.099392-
DOCK_STRAIN_DELTA27.093974-
DOCK_STRAIN_DELTA28.359307-
DOCK_STRAIN_DELTA13.668990-
DOCK_STRAIN_DELTA17.899555-
DOCK_STRAIN_DELTA32.498673-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT18-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS500.15028496Da
FORMULAC29H25ClN2O4-
HBA4-
HBD2-
LOGP5.913480000000005-
MOL_WEIGHT500.9820000000003g/mol
QED_SCORE0.3331299839147245-
ROTATABLE_BONDS5-
TPSA88.4A^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
T15 T15 selection_import_t15 1
native pose available
 2.2188366637011128 -26.2092 10 0.77 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.531371937867769 -18.9608 9 0.69 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.5420182475646125 -29.1994 13 0.68 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.6308207497290756 -16.7183 17 0.94 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.278459254451291 -28.5817 16 0.76 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.364535617432776 -19.9115 8 1.00 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.5017657420186294 -21.8599 8 0.53 - Best pose
T12 T12 selection_import_t12 1
native pose available
 5.176797600658553 -26.7623 12 0.75 - Best pose
T19 T19 selection_import_t19 1
native pose available
 5.840278013669095 -35.9737 8 0.30 - Best 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
498 2.2188366637011128 -0.721545 -26.2092 2 17 10 0.77 - - - - no geometry warning; 24 clashes; 2 protein contact clashes; moderate strain Δ 27.1 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
412 2.531371937867769 -0.579105 -18.9608 6 13 9 0.69 - - - - no geometry warning; 21 clashes; 5 protein contact clashes; moderate strain Δ 28.4 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
372 3.5420182475646125 -0.80261 -29.1994 6 20 13 0.68 0.11 0.29 0.29 - no geometry warning; 23 clashes; 1 protein clash; high strain Δ 33.2 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
372 3.6308207497290756 -0.748195 -16.7183 5 17 17 0.94 0.20 0.40 0.25 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 50.7 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
376 4.278459254451291 -0.919621 -28.5817 7 25 16 0.76 0.07 0.09 0.18 - no geometry warning; 17 clashes; 1 protein clash; high strain Δ 32.5 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
403 4.364535617432776 -0.55661 -19.9115 4 14 8 1.00 0.00 0.00 0.00 - no geometry warning; 24 clashes; 1 protein clash 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
388 4.5017657420186294 -0.69997 -21.8599 5 15 8 0.53 0.17 0.40 0.40 - no geometry warning; 19 clashes; 2 protein clashes; moderate strain Δ 29.1 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
367 5.176797600658553 -0.772899 -26.7623 10 16 12 0.75 0.50 0.50 0.60 - no geometry warning; 23 clashes; 2 protein clashes; high strain Δ 35.8 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
341 5.840278013669095 -0.96277 -35.9737 7 23 8 0.30 0.17 0.40 0.25 - no geometry warning; 23 clashes; 3 protein clashes; 2 cofactor-context clashes 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…