FAIRMol

Z56821488

ID 2608

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

SMILES: O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cc2c(s1)CCCC2

Formula: C21H19ClN2O3S2 | MW: 446.981

LogP: 5.333400000000004 | TPSA: 75.27

HBA/HBD: 4/2 | RotB: 5

InChIKey: CLSOZRUCCMAFPW-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Sulfonamide Chlorine

Ring system

Benzene ×2 Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.957168-
DOCK_BASE_INTER_RANK-0.738634-
DOCK_BASE_INTER_RANK-0.921866-
DOCK_BASE_INTER_RANK-0.843441-
DOCK_BASE_INTER_RANK-0.771845-
DOCK_BASE_INTER_RANK-1.151620-
DOCK_BASE_INTER_RANK-0.966454-
DOCK_BASE_INTER_RANK-0.936292-
DOCK_BASE_INTER_RANK-1.134460-
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_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK4.529609-
DOCK_FINAL_RANK2.056604-
DOCK_FINAL_RANK2.626612-
DOCK_FINAL_RANK5.268090-
DOCK_FINAL_RANK2.197284-
DOCK_FINAL_RANK0.525030-
DOCK_FINAL_RANK1.469953-
DOCK_FINAL_RANK2.789511-
DOCK_FINAL_RANK1.907956-
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:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU931-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO911-
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:SER3641-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS901-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::C:ALA3381-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
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:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
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_OVERLAP0.613348-
DOCK_MAX_CLASH_OVERLAP0.620969-
DOCK_MAX_CLASH_OVERLAP0.618913-
DOCK_MAX_CLASH_OVERLAP0.613418-
DOCK_MAX_CLASH_OVERLAP0.641352-
DOCK_MAX_CLASH_OVERLAP0.613277-
DOCK_MAX_CLASH_OVERLAP0.613349-
DOCK_MAX_CLASH_OVERLAP0.613436-
DOCK_MAX_CLASH_OVERLAP0.618935-
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_RANK4.501681-
DOCK_PRE_RANK2.162105-
DOCK_PRE_RANK5.236424-
DOCK_PRE_RANK2.604404-
DOCK_PRE_RANK2.762035-
DOCK_PRE_RANK0.500699-
DOCK_PRE_RANK1.996251-
DOCK_PRE_RANK1.427378-
DOCK_PRE_RANK1.874258-
DOCK_PRIMARY_POSE_ID14118-
DOCK_PRIMARY_POSE_ID3918-
DOCK_PRIMARY_POSE_ID11406-
DOCK_PRIMARY_POSE_ID8671-
DOCK_PRIMARY_POSE_ID12085-
DOCK_PRIMARY_POSE_ID7332-
DOCK_PRIMARY_POSE_ID5954-
DOCK_PRIMARY_POSE_ID14786-
DOCK_PRIMARY_POSE_ID12731-
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_t17-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t06-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU93;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:LEU94;B:LYS57;B:LYS90;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO93;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP332;A:CYS70;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE238;A:PRO275;A:SER200;A:TYR278;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA365;A:ARG228;A:ARG361;A:GLY196;A:GLY197;A:GLY376;A:HIS359;A:LEU227;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:TYR221;A:VAL362;A:VAL366-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER14;C:SER364;C:THR335;C:THR51-
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:ALA24;A:ALA70;A:ASN126;A:ASP129;A:ASP68;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCORE-20.723100-
DOCK_SCORE-28.694500-
DOCK_SCORE-19.632200-
DOCK_SCORE-24.908900-
DOCK_SCORE-22.741500-
DOCK_SCORE-14.834800-
DOCK_SCORE-30.512600-
DOCK_SCORE-14.974500-
DOCK_SCORE-25.040200-
DOCK_SCORE_INTER-27.152500-
DOCK_SCORE_INTER-28.027200-
DOCK_SCORE_INTER-27.757900-
DOCK_SCORE_INTER-21.420400-
DOCK_SCORE_INTER-33.396900-
DOCK_SCORE_INTER-24.459800-
DOCK_SCORE_INTER-22.383500-
DOCK_SCORE_INTER-32.899300-
DOCK_SCORE_INTER-26.734100-
DOCK_SCORE_INTER_KCAL-6.385333-
DOCK_SCORE_INTER_KCAL-5.842125-
DOCK_SCORE_INTER_KCAL-5.346209-
DOCK_SCORE_INTER_KCAL-6.694185-
DOCK_SCORE_INTER_KCAL-5.116177-
DOCK_SCORE_INTER_KCAL-7.857866-
DOCK_SCORE_INTER_KCAL-6.629863-
DOCK_SCORE_INTER_KCAL-7.976716-
DOCK_SCORE_INTER_KCAL-6.485266-
DOCK_SCORE_INTER_NORM-0.966454-
DOCK_SCORE_INTER_NORM-0.957168-
DOCK_SCORE_INTER_NORM-0.843441-
DOCK_SCORE_INTER_NORM-1.151620-
DOCK_SCORE_INTER_NORM-0.936292-
DOCK_SCORE_INTER_NORM-0.738634-
DOCK_SCORE_INTER_NORM-1.134460-
DOCK_SCORE_INTER_NORM-0.921866-
DOCK_SCORE_INTER_NORM-0.771845-
DOCK_SCORE_INTRA7.101880-
DOCK_SCORE_INTRA7.409060-
DOCK_SCORE_INTRA0.697329-
DOCK_SCORE_INTRA4.702400-
DOCK_SCORE_INTRA5.182010-
DOCK_SCORE_INTRA1.795900-
DOCK_SCORE_INTRA2.848970-
DOCK_SCORE_INTRA4.411000-
DOCK_SCORE_INTRA2.986960-
DOCK_SCORE_INTRA_KCAL1.123149-
DOCK_SCORE_INTRA_KCAL1.053550-
DOCK_SCORE_INTRA_KCAL0.166554-
DOCK_SCORE_INTRA_KCAL1.696256-
DOCK_SCORE_INTRA_KCAL1.769624-
DOCK_SCORE_INTRA_KCAL0.428944-
DOCK_SCORE_INTRA_KCAL0.713423-
DOCK_SCORE_INTRA_KCAL0.680465-
DOCK_SCORE_INTRA_KCAL1.237702-
DOCK_SCORE_INTRA_NORM0.178690-
DOCK_SCORE_INTRA_NORM0.061928-
DOCK_SCORE_INTRA_NORM0.024046-
DOCK_SCORE_INTRA_NORM0.244892-
DOCK_SCORE_INTRA_NORM0.152103-
DOCK_SCORE_INTRA_NORM0.255485-
DOCK_SCORE_INTRA_NORM0.162152-
DOCK_SCORE_INTRA_NORM0.098240-
DOCK_SCORE_INTRA_NORM0.102999-
DOCK_SCORE_KCAL-6.853567-
DOCK_SCORE_KCAL-3.576599-
DOCK_SCORE_KCAL-3.543233-
DOCK_SCORE_KCAL-4.949630-
DOCK_SCORE_KCAL-5.980752-
DOCK_SCORE_KCAL-5.949391-
DOCK_SCORE_KCAL-7.287812-
DOCK_SCORE_KCAL-5.431716-
DOCK_SCORE_KCAL-4.689072-
DOCK_SCORE_NORM-0.863455-
DOCK_SCORE_NORM-0.989466-
DOCK_SCORE_NORM-0.511546-
DOCK_SCORE_NORM-0.676973-
DOCK_SCORE_NORM-0.858927-
DOCK_SCORE_NORM-1.052160-
DOCK_SCORE_NORM-0.516360-
DOCK_SCORE_NORM-0.784188-
DOCK_SCORE_NORM-0.714588-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.590855-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR4.442940-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.153205-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.020374-
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_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_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_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_FILET17_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_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H19ClN2O3S2-
DOCK_SOURCE_FORMULAC21H19ClN2O3S2-
DOCK_SOURCE_FORMULAC21H19ClN2O3S2-
DOCK_SOURCE_FORMULAC21H19ClN2O3S2-
DOCK_SOURCE_FORMULAC21H19ClN2O3S2-
DOCK_SOURCE_FORMULAC21H19ClN2O3S2-
DOCK_SOURCE_FORMULAC21H19ClN2O3S2-
DOCK_SOURCE_FORMULAC21H19ClN2O3S2-
DOCK_SOURCE_FORMULAC21H19ClN2O3S2-
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_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP5.333400-
DOCK_SOURCE_LOGP5.333400-
DOCK_SOURCE_LOGP5.333400-
DOCK_SOURCE_LOGP5.333400-
DOCK_SOURCE_LOGP5.333400-
DOCK_SOURCE_LOGP5.333400-
DOCK_SOURCE_LOGP5.333400-
DOCK_SOURCE_LOGP5.333400-
DOCK_SOURCE_LOGP5.333400-
DOCK_SOURCE_MW446.981000-
DOCK_SOURCE_MW446.981000-
DOCK_SOURCE_MW446.981000-
DOCK_SOURCE_MW446.981000-
DOCK_SOURCE_MW446.981000-
DOCK_SOURCE_MW446.981000-
DOCK_SOURCE_MW446.981000-
DOCK_SOURCE_MW446.981000-
DOCK_SOURCE_MW446.981000-
DOCK_SOURCE_NAMEZ56821488-
DOCK_SOURCE_NAMEZ56821488-
DOCK_SOURCE_NAMEZ56821488-
DOCK_SOURCE_NAMEZ56821488-
DOCK_SOURCE_NAMEZ56821488-
DOCK_SOURCE_NAMEZ56821488-
DOCK_SOURCE_NAMEZ56821488-
DOCK_SOURCE_NAMEZ56821488-
DOCK_SOURCE_NAMEZ56821488-
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_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_STRAIN_DELTA21.824065-
DOCK_STRAIN_DELTA25.908869-
DOCK_STRAIN_DELTA17.827354-
DOCK_STRAIN_DELTA30.978502-
DOCK_STRAIN_DELTA26.806286-
DOCK_STRAIN_DELTA22.140881-
DOCK_STRAIN_DELTA24.634131-
DOCK_STRAIN_DELTA39.624086-
DOCK_STRAIN_DELTA19.513480-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT13-
DOCK_TARGETT18-
DOCK_TARGETT22-
DOCK_TARGETT11-
DOCK_TARGETT06-
DOCK_TARGETT19-
DOCK_TARGETT21-
DOCK_TARGETT09-
DOCK_TARGETT17-
EXACT_MASS446.052562148Da
FORMULAC21H19ClN2O3S2-
HBA4-
HBD2-
LOGP5.333400000000004-
MOL_WEIGHT446.981g/mol
QED_SCORE0.555487134683813-
ROTATABLE_BONDS5-
TPSA75.27A^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
 0.5250301583940824 -30.5126 8 0.30 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.4699525519425631 -19.6322 11 0.61 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.9079564582586215 -22.7415 13 0.62 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.0566042597876093 -14.9745 9 0.75 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.1972836050937206 -14.8348 15 0.71 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.626611580182352 -20.7231 10 0.77 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.7895108040750816 -24.9089 14 1.00 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.529608506315844 -28.6945 15 0.71 - Best pose
T13 T13 selection_import_t13 1
native pose available
 5.26808969809745 -25.0402 17 0.89 - 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
530 0.5250301583940824 -1.13446 -30.5126 5 18 8 0.30 0.08 0.20 0.25 - no geometry warning; 9 clashes; 4 protein contact clashes; 3 cofactor-context 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
558 1.4699525519425631 -0.921866 -19.6322 4 16 11 0.61 0.00 0.00 0.00 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 31.0 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
536 1.9079564582586215 -0.936292 -22.7415 2 16 13 0.62 0.29 0.17 0.17 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 25.9 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
563 2.0566042597876093 -0.771845 -14.9745 2 18 9 0.75 0.00 0.00 0.00 - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 39.6 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
532 2.1972836050937206 -0.843441 -14.8348 1 17 15 0.71 0.00 0.00 0.00 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 26.8 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
564 2.626611580182352 -0.738634 -20.7231 7 15 10 0.77 - - - - no geometry warning; 10 clashes; 1 protein clash 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
560 2.7895108040750816 -0.957168 -24.9089 7 18 14 1.00 0.50 0.67 0.62 - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 21.8 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
548 4.529608506315844 -1.15162 -28.6945 10 21 15 0.71 0.47 0.45 0.45 - no geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 22.1 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
541 5.26808969809745 -0.966454 -25.0402 8 18 17 0.89 0.56 0.57 0.57 - no geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 24.6 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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