FAIRMol

Z56849557

ID 2164

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (10)
2D structure

SMILES: COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)c2)cc1

Formula: C26H21FN4O5S2 | MW: 552.6090000000003

LogP: 5.301820000000003 | TPSA: 122.54999999999998

HBA/HBD: 7/3 | RotB: 7

InChIKey: AIXCLGQVXMIORW-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol Sulfonamide Fluorine Aryl ether Ether

Ring system

Benzene ×3 Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.748088-
DOCK_BASE_INTER_RANK-0.839942-
DOCK_BASE_INTER_RANK-0.655948-
DOCK_BASE_INTER_RANK-0.750799-
DOCK_BASE_INTER_RANK-0.610123-
DOCK_BASE_INTER_RANK-0.623331-
DOCK_BASE_INTER_RANK-0.631802-
DOCK_BASE_INTER_RANK-0.604459-
DOCK_BASE_INTER_RANK-0.792431-
DOCK_BASE_INTER_RANK-0.985362-
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_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.385390-
DOCK_FINAL_RANK2.531003-
DOCK_FINAL_RANK3.048423-
DOCK_FINAL_RANK4.945488-
DOCK_FINAL_RANK4.086861-
DOCK_FINAL_RANK2.612083-
DOCK_FINAL_RANK2.913404-
DOCK_FINAL_RANK2.794038-
DOCK_FINAL_RANK4.370086-
DOCK_FINAL_RANK3.297390-
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_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:ALA1111-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:FAD5011-
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:GLU731-
DOCK_IFP::A:GLU821-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU621-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS1691-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS611-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3361-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER761-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP811-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:ALA2881-
DOCK_IFP::D:ARG2871-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613722-
DOCK_MAX_CLASH_OVERLAP0.613699-
DOCK_MAX_CLASH_OVERLAP0.677395-
DOCK_MAX_CLASH_OVERLAP0.613739-
DOCK_MAX_CLASH_OVERLAP0.613769-
DOCK_MAX_CLASH_OVERLAP0.616237-
DOCK_MAX_CLASH_OVERLAP0.616289-
DOCK_MAX_CLASH_OVERLAP0.613737-
DOCK_MAX_CLASH_OVERLAP0.613748-
DOCK_MAX_CLASH_OVERLAP0.719343-
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_RANK2.348979-
DOCK_PRE_RANK2.490384-
DOCK_PRE_RANK2.951235-
DOCK_PRE_RANK4.878814-
DOCK_PRE_RANK3.991000-
DOCK_PRE_RANK2.491467-
DOCK_PRE_RANK2.846410-
DOCK_PRE_RANK2.727454-
DOCK_PRE_RANK4.309691-
DOCK_PRE_RANK3.158340-
DOCK_PRIMARY_POSE_ID3086-
DOCK_PRIMARY_POSE_ID5151-
DOCK_PRIMARY_POSE_ID7171-
DOCK_PRIMARY_POSE_ID8527-
DOCK_PRIMARY_POSE_ID9220-
DOCK_PRIMARY_POSE_ID9993-
DOCK_PRIMARY_POSE_ID10653-
DOCK_PRIMARY_POSE_ID11958-
DOCK_PRIMARY_POSE_ID13986-
DOCK_PRIMARY_POSE_ID14643-
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_t05-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU229;A:NDP302;A:PHE113;A:PRO115;A:TYR114;A:TYR191;A:TYR194;A:TYR283;A:VAL230;D:ALA288;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98;D:HIS267-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:CYS70;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS169;A:LYS69;A:PHE170;A:PHE238;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG242;A:ASN20;A:ASP243;A:ASP385;A:ASP44;A:ASP47;A:GLU384;A:GLY240;A:LEU339;A:SER282;A:THR21;A:THR241-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLU82;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TRP81;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA77;A:ALA90;A:ARG74;A:GLU82;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:SER76;A:TRP81;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:FAD501;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:LEU62;A:LYS61;A:MET113;A:PRO336;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ASN126;A:ASP129;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2cnn(-c3ccccc3)c2s1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2cnn(-c3ccccc3)c2s1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2cnn(-c3ccccc3)c2s1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2cnn(-c3ccccc3)c2s1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2cnn(-c3ccccc3)c2s1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2cnn(-c3ccccc3)c2s1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2cnn(-c3ccccc3)c2s1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2cnn(-c3ccccc3)c2s1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2cnn(-c3ccccc3)c2s1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2cnn(-c3ccccc3)c2s1-
DOCK_SCORE-29.597900-
DOCK_SCORE-30.660200-
DOCK_SCORE-18.925700-
DOCK_SCORE-21.519500-
DOCK_SCORE-15.483400-
DOCK_SCORE-12.382900-
DOCK_SCORE-20.167800-
DOCK_SCORE-17.895900-
DOCK_SCORE-28.084000-
DOCK_SCORE-27.583500-
DOCK_SCORE_INTER-28.427400-
DOCK_SCORE_INTER-31.917800-
DOCK_SCORE_INTER-24.926000-
DOCK_SCORE_INTER-28.530400-
DOCK_SCORE_INTER-23.184700-
DOCK_SCORE_INTER-23.686600-
DOCK_SCORE_INTER-24.008500-
DOCK_SCORE_INTER-22.969400-
DOCK_SCORE_INTER-30.112400-
DOCK_SCORE_INTER-37.443700-
DOCK_SCORE_INTER_KCAL-6.789771-
DOCK_SCORE_INTER_KCAL-7.623439-
DOCK_SCORE_INTER_KCAL-5.953475-
DOCK_SCORE_INTER_KCAL-6.814372-
DOCK_SCORE_INTER_KCAL-5.537573-
DOCK_SCORE_INTER_KCAL-5.657450-
DOCK_SCORE_INTER_KCAL-5.734334-
DOCK_SCORE_INTER_KCAL-5.486149-
DOCK_SCORE_INTER_KCAL-7.192226-
DOCK_SCORE_INTER_KCAL-8.943278-
DOCK_SCORE_INTER_NORM-0.748088-
DOCK_SCORE_INTER_NORM-0.839942-
DOCK_SCORE_INTER_NORM-0.655948-
DOCK_SCORE_INTER_NORM-0.750799-
DOCK_SCORE_INTER_NORM-0.610123-
DOCK_SCORE_INTER_NORM-0.623331-
DOCK_SCORE_INTER_NORM-0.631802-
DOCK_SCORE_INTER_NORM-0.604459-
DOCK_SCORE_INTER_NORM-0.792431-
DOCK_SCORE_INTER_NORM-0.985362-
DOCK_SCORE_INTRA-1.170510-
DOCK_SCORE_INTRA1.257620-
DOCK_SCORE_INTRA6.000350-
DOCK_SCORE_INTRA7.010890-
DOCK_SCORE_INTRA7.701290-
DOCK_SCORE_INTRA11.303700-
DOCK_SCORE_INTRA3.834570-
DOCK_SCORE_INTRA5.073520-
DOCK_SCORE_INTRA2.028360-
DOCK_SCORE_INTRA9.860230-
DOCK_SCORE_INTRA_KCAL-0.279572-
DOCK_SCORE_INTRA_KCAL0.300378-
DOCK_SCORE_INTRA_KCAL1.433160-
DOCK_SCORE_INTRA_KCAL1.674523-
DOCK_SCORE_INTRA_KCAL1.839422-
DOCK_SCORE_INTRA_KCAL2.699844-
DOCK_SCORE_INTRA_KCAL0.915872-
DOCK_SCORE_INTRA_KCAL1.211790-
DOCK_SCORE_INTRA_KCAL0.484466-
DOCK_SCORE_INTRA_KCAL2.355076-
DOCK_SCORE_INTRA_NORM-0.030803-
DOCK_SCORE_INTRA_NORM0.033095-
DOCK_SCORE_INTRA_NORM0.157904-
DOCK_SCORE_INTRA_NORM0.184497-
DOCK_SCORE_INTRA_NORM0.202665-
DOCK_SCORE_INTRA_NORM0.297466-
DOCK_SCORE_INTRA_NORM0.100910-
DOCK_SCORE_INTRA_NORM0.133514-
DOCK_SCORE_INTRA_NORM0.053378-
DOCK_SCORE_INTRA_NORM0.259480-
DOCK_SCORE_KCAL-7.069340-
DOCK_SCORE_KCAL-7.323066-
DOCK_SCORE_KCAL-4.520328-
DOCK_SCORE_KCAL-5.139846-
DOCK_SCORE_KCAL-3.698148-
DOCK_SCORE_KCAL-2.957606-
DOCK_SCORE_KCAL-4.816998-
DOCK_SCORE_KCAL-4.274364-
DOCK_SCORE_KCAL-6.707751-
DOCK_SCORE_KCAL-6.588209-
DOCK_SCORE_NORM-0.778891-
DOCK_SCORE_NORM-0.806846-
DOCK_SCORE_NORM-0.498044-
DOCK_SCORE_NORM-0.566302-
DOCK_SCORE_NORM-0.407458-
DOCK_SCORE_NORM-0.325865-
DOCK_SCORE_NORM-0.530732-
DOCK_SCORE_NORM-0.470946-
DOCK_SCORE_NORM-0.739053-
DOCK_SCORE_NORM-0.725882-
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_RESTR0.006090-
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_NORM0.000160-
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_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_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_FILET05_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_FILET15_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_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H21FN4O5S2-
DOCK_SOURCE_FORMULAC26H21FN4O5S2-
DOCK_SOURCE_FORMULAC26H21FN4O5S2-
DOCK_SOURCE_FORMULAC26H21FN4O5S2-
DOCK_SOURCE_FORMULAC26H21FN4O5S2-
DOCK_SOURCE_FORMULAC26H21FN4O5S2-
DOCK_SOURCE_FORMULAC26H21FN4O5S2-
DOCK_SOURCE_FORMULAC26H21FN4O5S2-
DOCK_SOURCE_FORMULAC26H21FN4O5S2-
DOCK_SOURCE_FORMULAC26H21FN4O5S2-
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_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_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP5.301820-
DOCK_SOURCE_LOGP5.301820-
DOCK_SOURCE_LOGP5.301820-
DOCK_SOURCE_LOGP5.301820-
DOCK_SOURCE_LOGP5.301820-
DOCK_SOURCE_LOGP5.301820-
DOCK_SOURCE_LOGP5.301820-
DOCK_SOURCE_LOGP5.301820-
DOCK_SOURCE_LOGP5.301820-
DOCK_SOURCE_LOGP5.301820-
DOCK_SOURCE_MW552.609000-
DOCK_SOURCE_MW552.609000-
DOCK_SOURCE_MW552.609000-
DOCK_SOURCE_MW552.609000-
DOCK_SOURCE_MW552.609000-
DOCK_SOURCE_MW552.609000-
DOCK_SOURCE_MW552.609000-
DOCK_SOURCE_MW552.609000-
DOCK_SOURCE_MW552.609000-
DOCK_SOURCE_MW552.609000-
DOCK_SOURCE_NAMEZ56849557-
DOCK_SOURCE_NAMEZ56849557-
DOCK_SOURCE_NAMEZ56849557-
DOCK_SOURCE_NAMEZ56849557-
DOCK_SOURCE_NAMEZ56849557-
DOCK_SOURCE_NAMEZ56849557-
DOCK_SOURCE_NAMEZ56849557-
DOCK_SOURCE_NAMEZ56849557-
DOCK_SOURCE_NAMEZ56849557-
DOCK_SOURCE_NAMEZ56849557-
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_TPSA122.550000-
DOCK_SOURCE_TPSA122.550000-
DOCK_SOURCE_TPSA122.550000-
DOCK_SOURCE_TPSA122.550000-
DOCK_SOURCE_TPSA122.550000-
DOCK_SOURCE_TPSA122.550000-
DOCK_SOURCE_TPSA122.550000-
DOCK_SOURCE_TPSA122.550000-
DOCK_SOURCE_TPSA122.550000-
DOCK_SOURCE_TPSA122.550000-
DOCK_STRAIN_DELTA27.535457-
DOCK_STRAIN_DELTA29.919680-
DOCK_STRAIN_DELTA54.725103-
DOCK_STRAIN_DELTA42.405838-
DOCK_STRAIN_DELTA54.215098-
DOCK_STRAIN_DELTA63.512017-
DOCK_STRAIN_DELTA42.543797-
DOCK_STRAIN_DELTA42.366829-
DOCK_STRAIN_DELTA39.643088-
DOCK_STRAIN_DELTA70.227505-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT18-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS552.0937399920001Da
FORMULAC26H21FN4O5S2-
HBA7-
HBD3-
LOGP5.301820000000003-
MOL_WEIGHT552.6090000000003g/mol
QED_SCORE0.2355770820103743-
ROTATABLE_BONDS7-
TPSA122.54999999999998A^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
T05 T05 selection_import_t05 1
native pose available
 2.38538977685145 -29.5979 11 0.65 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.531002620908655 -30.6602 13 0.68 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.6120830374456596 -12.3829 12 0.92 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.794037718136994 -17.8959 8 0.62 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.9134037039057636 -20.1678 10 0.83 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.0484229827099503 -18.9257 13 0.72 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.297389648705711 -27.5835 18 0.86 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.086860697814478 -15.4834 8 0.53 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.3700864456086075 -28.084 14 1.00 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.945488414768248 -21.5195 17 0.89 - Best pose
T05 — T05 1 poses · report selection_import_t05
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
376 2.38538977685145 -0.748088 -29.5979 8 14 11 0.65 0.57 0.67 0.80 - no geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 27.5 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
410 2.531002620908655 -0.839942 -30.6602 9 15 13 0.68 0.50 0.40 0.40 - no geometry warning; 13 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 29.9 Open 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
507 2.6120830374456596 -0.623331 -12.3829 3 18 12 0.92 - - - - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 63.5 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
437 2.794037718136994 -0.604459 -17.8959 3 19 8 0.62 - - - - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 42.4 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
488 2.9134037039057636 -0.631802 -20.1678 2 18 10 0.83 - - - - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 42.5 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
397 3.0484229827099503 -0.655948 -18.9257 3 13 13 0.72 0.40 0.40 0.50 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 54.7 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
405 3.297389648705711 -0.985362 -27.5835 12 21 18 0.86 0.47 0.45 0.55 - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 70.2 Open pose
T14 — T14 1 poses · report selection_import_t14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
412 4.086860697814478 -0.610123 -15.4834 6 14 8 0.53 0.33 0.40 0.40 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 54.2 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
428 4.3700864456086075 -0.792431 -28.084 9 18 14 1.00 0.58 0.78 0.75 - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 39.6 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
397 4.945488414768248 -0.750799 -21.5195 9 20 17 0.89 0.44 0.57 0.71 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 42.4 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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