FAIRMol

Z26548007

ID 204

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (11)
2D structure

SMILES: N#Cc1cccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)c1

Formula: C26H16N2O2S | MW: 420.4930000000001

LogP: 5.653680000000003 | TPSA: 69.96000000000001

HBA/HBD: 4/1 | RotB: 4

InChIKey: WBTLLPSATGFNIJ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Biphenyl Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic ×4 Metal chelator

Functional group

Carbonyl ×2 Amide Ketone Secondary amine Nitrile Sulfide

Ring system

Benzene ×4 Naphthalene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.881438-
DOCK_BASE_INTER_RANK-0.884852-
DOCK_BASE_INTER_RANK-0.743102-
DOCK_BASE_INTER_RANK-1.031030-
DOCK_BASE_INTER_RANK-1.138890-
DOCK_BASE_INTER_RANK-0.833854-
DOCK_BASE_INTER_RANK-0.810123-
DOCK_BASE_INTER_RANK-0.724965-
DOCK_BASE_INTER_RANK-0.727024-
DOCK_BASE_INTER_RANK-0.662632-
DOCK_BASE_INTER_RANK-1.073490-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT22.000000-
DOCK_CLASH_COUNT23.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT22.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK1.525481-
DOCK_FINAL_RANK1.499738-
DOCK_FINAL_RANK2.728551-
DOCK_FINAL_RANK2.159645-
DOCK_FINAL_RANK2.494396-
DOCK_FINAL_RANK2.873294-
DOCK_FINAL_RANK1.944895-
DOCK_FINAL_RANK3.229875-
DOCK_FINAL_RANK3.609067-
DOCK_FINAL_RANK2.191049-
DOCK_FINAL_RANK1.281967-
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_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_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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2311-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2341-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
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:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
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:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
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:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:ILE4381-
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:PRO4351-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.628290-
DOCK_MAX_CLASH_OVERLAP0.628245-
DOCK_MAX_CLASH_OVERLAP0.628224-
DOCK_MAX_CLASH_OVERLAP0.628278-
DOCK_MAX_CLASH_OVERLAP0.628267-
DOCK_MAX_CLASH_OVERLAP0.628246-
DOCK_MAX_CLASH_OVERLAP0.628229-
DOCK_MAX_CLASH_OVERLAP0.628377-
DOCK_MAX_CLASH_OVERLAP0.628278-
DOCK_MAX_CLASH_OVERLAP0.628259-
DOCK_MAX_CLASH_OVERLAP0.628203-
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_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.510194-
DOCK_PRE_RANK1.484486-
DOCK_PRE_RANK2.704373-
DOCK_PRE_RANK2.138864-
DOCK_PRE_RANK2.475193-
DOCK_PRE_RANK2.852249-
DOCK_PRE_RANK1.897066-
DOCK_PRE_RANK3.206330-
DOCK_PRE_RANK3.592438-
DOCK_PRE_RANK2.173207-
DOCK_PRE_RANK1.263991-
DOCK_PRIMARY_POSE_ID515-
DOCK_PRIMARY_POSE_ID1186-
DOCK_PRIMARY_POSE_ID3831-
DOCK_PRIMARY_POSE_ID4500-
DOCK_PRIMARY_POSE_ID5203-
DOCK_PRIMARY_POSE_ID5888-
DOCK_PRIMARY_POSE_ID7228-
DOCK_PRIMARY_POSE_ID9274-
DOCK_PRIMARY_POSE_ID11348-
DOCK_PRIMARY_POSE_ID12012-
DOCK_PRIMARY_POSE_ID12633-
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_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG287;A:ASP231;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:ILE234;A:ILE285;A:ILE378;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:THR374-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:ILE438;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:PRO435;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCORE-27.545600-
DOCK_SCORE-27.665300-
DOCK_SCORE-21.454300-
DOCK_SCORE-30.838600-
DOCK_SCORE-33.707800-
DOCK_SCORE-25.764200-
DOCK_SCORE-19.108300-
DOCK_SCORE-21.824500-
DOCK_SCORE-22.233400-
DOCK_SCORE-20.132000-
DOCK_SCORE-31.697500-
DOCK_SCORE_INTER-27.324600-
DOCK_SCORE_INTER-27.430400-
DOCK_SCORE_INTER-23.036200-
DOCK_SCORE_INTER-31.962000-
DOCK_SCORE_INTER-35.305700-
DOCK_SCORE_INTER-25.849500-
DOCK_SCORE_INTER-25.113800-
DOCK_SCORE_INTER-22.473900-
DOCK_SCORE_INTER-22.537700-
DOCK_SCORE_INTER-20.541600-
DOCK_SCORE_INTER-33.278300-
DOCK_SCORE_INTER_KCAL-6.526371-
DOCK_SCORE_INTER_KCAL-6.551641-
DOCK_SCORE_INTER_KCAL-5.502104-
DOCK_SCORE_INTER_KCAL-7.633996-
DOCK_SCORE_INTER_KCAL-8.432625-
DOCK_SCORE_INTER_KCAL-6.174050-
DOCK_SCORE_INTER_KCAL-5.998331-
DOCK_SCORE_INTER_KCAL-5.367801-
DOCK_SCORE_INTER_KCAL-5.383039-
DOCK_SCORE_INTER_KCAL-4.906279-
DOCK_SCORE_INTER_KCAL-7.948389-
DOCK_SCORE_INTER_NORM-0.881438-
DOCK_SCORE_INTER_NORM-0.884852-
DOCK_SCORE_INTER_NORM-0.743102-
DOCK_SCORE_INTER_NORM-1.031030-
DOCK_SCORE_INTER_NORM-1.138890-
DOCK_SCORE_INTER_NORM-0.833854-
DOCK_SCORE_INTER_NORM-0.810123-
DOCK_SCORE_INTER_NORM-0.724965-
DOCK_SCORE_INTER_NORM-0.727024-
DOCK_SCORE_INTER_NORM-0.662632-
DOCK_SCORE_INTER_NORM-1.073490-
DOCK_SCORE_INTRA-0.220977-
DOCK_SCORE_INTRA-0.234898-
DOCK_SCORE_INTRA1.581870-
DOCK_SCORE_INTRA1.123400-
DOCK_SCORE_INTRA1.597950-
DOCK_SCORE_INTRA0.085286-
DOCK_SCORE_INTRA6.005470-
DOCK_SCORE_INTRA0.649438-
DOCK_SCORE_INTRA0.304365-
DOCK_SCORE_INTRA0.409603-
DOCK_SCORE_INTRA1.580800-
DOCK_SCORE_INTRA_KCAL-0.052779-
DOCK_SCORE_INTRA_KCAL-0.056104-
DOCK_SCORE_INTRA_KCAL0.377823-
DOCK_SCORE_INTRA_KCAL0.268320-
DOCK_SCORE_INTRA_KCAL0.381664-
DOCK_SCORE_INTRA_KCAL0.020370-
DOCK_SCORE_INTRA_KCAL1.434382-
DOCK_SCORE_INTRA_KCAL0.155116-
DOCK_SCORE_INTRA_KCAL0.072696-
DOCK_SCORE_INTRA_KCAL0.097832-
DOCK_SCORE_INTRA_KCAL0.377568-
DOCK_SCORE_INTRA_NORM-0.007128-
DOCK_SCORE_INTRA_NORM-0.007577-
DOCK_SCORE_INTRA_NORM0.051028-
DOCK_SCORE_INTRA_NORM0.036239-
DOCK_SCORE_INTRA_NORM0.051547-
DOCK_SCORE_INTRA_NORM0.002751-
DOCK_SCORE_INTRA_NORM0.193725-
DOCK_SCORE_INTRA_NORM0.020950-
DOCK_SCORE_INTRA_NORM0.009818-
DOCK_SCORE_INTRA_NORM0.013213-
DOCK_SCORE_INTRA_NORM0.050993-
DOCK_SCORE_KCAL-6.579156-
DOCK_SCORE_KCAL-6.607746-
DOCK_SCORE_KCAL-5.124274-
DOCK_SCORE_KCAL-7.365676-
DOCK_SCORE_KCAL-8.050973-
DOCK_SCORE_KCAL-6.153676-
DOCK_SCORE_KCAL-4.563941-
DOCK_SCORE_KCAL-5.212695-
DOCK_SCORE_KCAL-5.310359-
DOCK_SCORE_KCAL-4.808448-
DOCK_SCORE_KCAL-7.570821-
DOCK_SCORE_NORM-0.888566-
DOCK_SCORE_NORM-0.892430-
DOCK_SCORE_NORM-0.692074-
DOCK_SCORE_NORM-0.994792-
DOCK_SCORE_NORM-1.087350-
DOCK_SCORE_NORM-0.831103-
DOCK_SCORE_NORM-0.616398-
DOCK_SCORE_NORM-0.704015-
DOCK_SCORE_NORM-0.717206-
DOCK_SCORE_NORM-0.649419-
DOCK_SCORE_NORM-1.022500-
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_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_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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
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_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_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_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
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_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
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_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
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_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
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_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_STRAIN_DELTA11.293795-
DOCK_STRAIN_DELTA11.256318-
DOCK_STRAIN_DELTA19.395694-
DOCK_STRAIN_DELTA16.626352-
DOCK_STRAIN_DELTA15.221275-
DOCK_STRAIN_DELTA16.852598-
DOCK_STRAIN_DELTA33.696610-
DOCK_STRAIN_DELTA18.902476-
DOCK_STRAIN_DELTA12.722913-
DOCK_STRAIN_DELTA13.935439-
DOCK_STRAIN_DELTA14.065252-
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_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT19-
EXACT_MASS420.093248752Da
FORMULAC26H16N2O2S-
HBA4-
HBD1-
LOGP5.653680000000003-
MOL_WEIGHT420.4930000000001g/mol
QED_SCORE0.3813148294139088-
ROTATABLE_BONDS4-
TPSA69.96000000000001A^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
T19 T19 selection_import_t19 1
native pose available
 1.2819667923104754 -31.6975 8 0.30 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.4997382959729062 -27.6653 15 0.71 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.5254808840833125 -27.5456 15 0.71 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.9448945471273054 -19.1083 12 0.67 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.1596452852315497 -30.8386 14 0.74 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.1910489273537 -20.132 9 0.69 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.494395741736802 -33.7078 11 0.58 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.728551198212635 -21.4543 16 0.76 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.873293646185988 -25.7642 16 0.76 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.2298751185699697 -21.8245 9 0.60 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.6090669749400317 -22.2334 7 0.58 - Best 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
432 1.2819667923104754 -1.07349 -31.6975 4 22 8 0.30 0.08 0.20 0.25 - no geometry warning; 21 clashes; 1 protein contact clash Open pose
T02 — T02 1 poses · report selection_import_t02
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
508 1.4997382959729062 -0.884852 -27.6653 1 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 19 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
515 1.5254808840833125 -0.881438 -27.5456 1 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 19 clashes; 2 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
454 1.9448945471273054 -0.810123 -19.1083 3 15 12 0.67 0.20 0.20 0.25 - no geometry warning; 19 clashes; 4 protein contact clashes; high strain Δ 33.7 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
437 2.1596452852315497 -1.03103 -30.8386 2 15 14 0.74 0.17 0.20 0.20 - no geometry warning; 23 clashes; 5 protein contact clashes; 4 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
491 2.1910489273537 -0.662632 -20.132 3 14 9 0.69 - - - - no geometry warning; 22 clashes; 3 protein contact 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
462 2.494395741736802 -1.13889 -33.7078 3 15 11 0.58 0.17 0.20 0.20 - no geometry warning; 19 clashes; 1 protein clash; 1 severe cofactor-context 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
445 2.728551198212635 -0.743102 -21.4543 0 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 22 clashes; 7 protein contact 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
470 2.873293646185988 -0.833854 -25.7642 2 17 16 0.76 0.14 0.17 0.17 - no geometry warning; 21 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
466 3.2298751185699697 -0.724965 -21.8245 4 13 9 0.60 0.00 0.00 0.00 - no geometry warning; 20 clashes; 1 protein clash 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
505 3.6090669749400317 -0.727024 -22.2334 3 18 7 0.58 0.00 0.00 0.00 - no geometry warning; 21 clashes; 1 protein clash Open pose
Loading PharmaFP-250 analysis…

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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