FAIRMol

Z56071437

ID 124

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=S)NC(=O)C3CCCCC3)c2)cc1Cl

Formula: C21H23Cl2N3O3S2 | MW: 500.4730000000003

LogP: 5.4959200000000035 | TPSA: 87.30000000000001

HBA/HBD: 4/3 | RotB: 5

InChIKey: HYHJSCQFKPYRIH-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) Sulfonamide bioisostere H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base Metal chelator

Functional group

Carbonyl Amide Secondary amine ×2 Sulfonamide Chlorine ×2 Thioamide ×2

Ring system

Benzene ×2 Cyclohexane
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.910836-
DOCK_BASE_INTER_RANK-1.045220-
DOCK_BASE_INTER_RANK-0.795059-
DOCK_BASE_INTER_RANK-0.750283-
DOCK_BASE_INTER_RANK-0.727157-
DOCK_BASE_INTER_RANK-0.685104-
DOCK_BASE_INTER_RANK-0.936859-
DOCK_BASE_INTER_RANK-0.642671-
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_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.072704-
DOCK_FINAL_RANK4.939330-
DOCK_FINAL_RANK2.975199-
DOCK_FINAL_RANK4.616423-
DOCK_FINAL_RANK4.430266-
DOCK_FINAL_RANK4.357680-
DOCK_FINAL_RANK5.656922-
DOCK_FINAL_RANK4.825437-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4751-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET791-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:ILE2881-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
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_OVERLAP0.616267-
DOCK_MAX_CLASH_OVERLAP0.669870-
DOCK_MAX_CLASH_OVERLAP0.616299-
DOCK_MAX_CLASH_OVERLAP0.625019-
DOCK_MAX_CLASH_OVERLAP0.625044-
DOCK_MAX_CLASH_OVERLAP0.621443-
DOCK_MAX_CLASH_OVERLAP0.625017-
DOCK_MAX_CLASH_OVERLAP0.616261-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK3.303701-
DOCK_PRE_RANK4.191805-
DOCK_PRE_RANK2.521945-
DOCK_PRE_RANK3.841668-
DOCK_PRE_RANK3.334201-
DOCK_PRE_RANK3.454362-
DOCK_PRE_RANK4.788160-
DOCK_PRE_RANK4.091751-
DOCK_PRIMARY_POSE_ID3042-
DOCK_PRIMARY_POSE_ID14871-
DOCK_PRIMARY_POSE_ID17497-
DOCK_PRIMARY_POSE_ID25130-
DOCK_PRIMARY_POSE_ID38351-
DOCK_PRIMARY_POSE_ID44490-
DOCK_PRIMARY_POSE_ID46579-
DOCK_PRIMARY_POSE_ID49514-
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_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:MET79;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSC:ARG222;C:ARG228;C:ARG287;C:GLN165;C:GLY196;C:GLY197;C:GLY286;C:ILE288;C:LEU227;C:NDP800;C:PHE198;C:PHE230-
DOCK_RESIDUE_CONTACTSA:ASN402;A:LEU399;A:LYS410;A:MET393;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER475;A:THR397-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)C1CCCCC1-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)C1CCCCC1-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)C1CCCCC1-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)C1CCCCC1-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)C1CCCCC1-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)C1CCCCC1-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)C1CCCCC1-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)C1CCCCC1-
DOCK_SCORE-30.222700-
DOCK_SCORE-37.461000-
DOCK_SCORE-28.990300-
DOCK_SCORE-26.270900-
DOCK_SCORE-21.840000-
DOCK_SCORE-21.074200-
DOCK_SCORE-32.443500-
DOCK_SCORE-23.696200-
DOCK_SCORE_INTER-28.235900-
DOCK_SCORE_INTER-32.402000-
DOCK_SCORE_INTER-24.646800-
DOCK_SCORE_INTER-23.258800-
DOCK_SCORE_INTER-22.541900-
DOCK_SCORE_INTER-21.238200-
DOCK_SCORE_INTER-29.042600-
DOCK_SCORE_INTER-19.922800-
DOCK_SCORE_INTER_KCAL-6.744032-
DOCK_SCORE_INTER_KCAL-7.739088-
DOCK_SCORE_INTER_KCAL-5.886790-
DOCK_SCORE_INTER_KCAL-5.555271-
DOCK_SCORE_INTER_KCAL-5.384043-
DOCK_SCORE_INTER_KCAL-5.072659-
DOCK_SCORE_INTER_KCAL-6.936709-
DOCK_SCORE_INTER_KCAL-4.758481-
DOCK_SCORE_INTER_NORM-0.910836-
DOCK_SCORE_INTER_NORM-1.045220-
DOCK_SCORE_INTER_NORM-0.795059-
DOCK_SCORE_INTER_NORM-0.750283-
DOCK_SCORE_INTER_NORM-0.727157-
DOCK_SCORE_INTER_NORM-0.685104-
DOCK_SCORE_INTER_NORM-0.936859-
DOCK_SCORE_INTER_NORM-0.642671-
DOCK_SCORE_INTRA-1.986770-
DOCK_SCORE_INTRA-5.059070-
DOCK_SCORE_INTRA-4.343430-
DOCK_SCORE_INTRA-3.012170-
DOCK_SCORE_INTRA0.701827-
DOCK_SCORE_INTRA0.164029-
DOCK_SCORE_INTRA-3.400830-
DOCK_SCORE_INTRA-3.773430-
DOCK_SCORE_INTRA_KCAL-0.474532-
DOCK_SCORE_INTRA_KCAL-1.208339-
DOCK_SCORE_INTRA_KCAL-1.037411-
DOCK_SCORE_INTRA_KCAL-0.719445-
DOCK_SCORE_INTRA_KCAL0.167629-
DOCK_SCORE_INTRA_KCAL0.039178-
DOCK_SCORE_INTRA_KCAL-0.812275-
DOCK_SCORE_INTRA_KCAL-0.901269-
DOCK_SCORE_INTRA_NORM-0.064089-
DOCK_SCORE_INTRA_NORM-0.163196-
DOCK_SCORE_INTRA_NORM-0.140111-
DOCK_SCORE_INTRA_NORM-0.097167-
DOCK_SCORE_INTRA_NORM0.022640-
DOCK_SCORE_INTRA_NORM0.005291-
DOCK_SCORE_INTRA_NORM-0.109704-
DOCK_SCORE_INTRA_NORM-0.121724-
DOCK_SCORE_KCAL-7.218571-
DOCK_SCORE_KCAL-8.947410-
DOCK_SCORE_KCAL-6.924217-
DOCK_SCORE_KCAL-6.274699-
DOCK_SCORE_KCAL-5.216397-
DOCK_SCORE_KCAL-5.033488-
DOCK_SCORE_KCAL-7.749000-
DOCK_SCORE_KCAL-5.659743-
DOCK_SCORE_NORM-0.974925-
DOCK_SCORE_NORM-1.208420-
DOCK_SCORE_NORM-0.935170-
DOCK_SCORE_NORM-0.847450-
DOCK_SCORE_NORM-0.704518-
DOCK_SCORE_NORM-0.679813-
DOCK_SCORE_NORM-1.046560-
DOCK_SCORE_NORM-0.764395-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC21H23Cl2N3O3S2-
DOCK_SOURCE_FORMULAC21H23Cl2N3O3S2-
DOCK_SOURCE_FORMULAC21H23Cl2N3O3S2-
DOCK_SOURCE_FORMULAC21H23Cl2N3O3S2-
DOCK_SOURCE_FORMULAC21H23Cl2N3O3S2-
DOCK_SOURCE_FORMULAC21H23Cl2N3O3S2-
DOCK_SOURCE_FORMULAC21H23Cl2N3O3S2-
DOCK_SOURCE_FORMULAC21H23Cl2N3O3S2-
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_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_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_LOGP5.495920-
DOCK_SOURCE_LOGP5.495920-
DOCK_SOURCE_LOGP5.495920-
DOCK_SOURCE_LOGP5.495920-
DOCK_SOURCE_LOGP5.495920-
DOCK_SOURCE_LOGP5.495920-
DOCK_SOURCE_LOGP5.495920-
DOCK_SOURCE_LOGP5.495920-
DOCK_SOURCE_MW500.473000-
DOCK_SOURCE_MW500.473000-
DOCK_SOURCE_MW500.473000-
DOCK_SOURCE_MW500.473000-
DOCK_SOURCE_MW500.473000-
DOCK_SOURCE_MW500.473000-
DOCK_SOURCE_MW500.473000-
DOCK_SOURCE_MW500.473000-
DOCK_SOURCE_NAMEZ56071437-
DOCK_SOURCE_NAMEZ56071437-
DOCK_SOURCE_NAMEZ56071437-
DOCK_SOURCE_NAMEZ56071437-
DOCK_SOURCE_NAMEZ56071437-
DOCK_SOURCE_NAMEZ56071437-
DOCK_SOURCE_NAMEZ56071437-
DOCK_SOURCE_NAMEZ56071437-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA87.300000-
DOCK_STRAIN_DELTA24.816715-
DOCK_STRAIN_DELTA24.458739-
DOCK_STRAIN_DELTA19.554238-
DOCK_STRAIN_DELTA24.912580-
DOCK_STRAIN_DELTA30.267739-
DOCK_STRAIN_DELTA27.055290-
DOCK_STRAIN_DELTA26.479362-
DOCK_STRAIN_DELTA24.228109-
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_TARGETT02-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT16-
DOCK_TARGETT18-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS499.055788956Da
FORMULAC21H23Cl2N3O3S2-
HBA4-
HBD3-
LOGP5.4959200000000035-
MOL_WEIGHT500.4730000000003g/mol
QED_SCORE0.47253742017324335-
ROTATABLE_BONDS5-
TPSA87.30000000000001A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T09 T09 dockmulti_91311c650f2e_T09 3
native pose available
 2.975199293457856 -28.9903 16 0.76 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 3
native pose available
 4.072703977033648 -30.2227 17 0.81 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 3
native pose available
 4.357679872175534 -21.0742 8 0.62 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 3
native pose available
 4.430265866663566 -21.84 6 0.50 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 3
native pose available
 4.616422523988748 -26.2709 13 0.81 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 3
native pose available
 4.825437208171437 -23.6962 6 0.75 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 3
native pose available
 4.939329756217788 -37.461 15 0.79 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 3
native pose available
 5.656921740362672 -32.4435 10 0.37 - Best pose
T09 — T09 3 poses · report dockmulti_91311c650f2e_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
2300 2.975199293457856 -0.795059 -28.9903 1 19 16 0.76 0.14 0.17 0.17 - no geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 19.6 Open pose
2302 5.3690098490596245 -0.741315 -23.5675 3 15 11 0.52 0.14 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 25.5 Open pose
2301 8.420651808228492 -0.7417 -26.2675 2 17 16 0.76 0.29 0.17 0.17 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 23.7 Open pose
T02 — T02 3 poses · report dockmulti_91311c650f2e_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
3042 4.072703977033648 -0.910836 -30.2227 2 20 17 0.81 0.40 0.40 0.40 - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 24.8 Open pose
3044 4.167622120393544 -0.823917 -25.3697 1 18 16 0.76 0.20 0.20 0.20 - no geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 27.1 Open pose
3043 4.977027617950462 -0.770072 -27.1949 1 20 16 0.76 0.20 0.20 0.20 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 29.2 Open pose
T18 — T18 3 poses · report dockmulti_91311c650f2e_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
2403 4.357679872175534 -0.685104 -21.0742 4 10 8 0.62 - - - - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 27.1 Open pose
2401 5.406678525852967 -0.689693 -24.6956 3 8 8 0.62 - - - - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 25.6 Open pose
2402 8.43645946478735 -0.580544 -21.5996 2 15 7 0.54 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 22.7 Open pose
T16 — T16 3 poses · report dockmulti_91311c650f2e_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
3710 4.430265866663566 -0.727157 -21.84 4 14 6 0.50 - - - - no geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 30.3 Open pose
3709 5.54423829292957 -0.754262 -27.3292 4 16 9 0.75 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 23.4 Open pose
3711 7.839426744555876 -0.62985 -20.2381 1 11 4 0.33 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 36.0 Open pose
T12 — T12 3 poses · report dockmulti_91311c650f2e_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
2187 4.616422523988748 -0.750283 -26.2709 6 13 13 0.81 0.33 0.40 0.40 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 24.9 Open pose
2188 6.363719603077262 -0.739161 -25.0271 5 15 12 0.75 0.25 0.30 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 25.8 Open pose
2186 9.508457596523543 -0.894636 -26.6402 9 16 14 0.88 0.58 0.50 0.50 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 27.1 Open pose
T20 — T20 3 poses · report dockmulti_91311c650f2e_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
2549 4.825437208171437 -0.642671 -23.6962 5 10 6 0.75 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 24.2 Open pose
2550 6.476803507875923 -0.607289 -22.283 3 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 25.7 Open pose
2551 8.096988315137459 -0.638837 -21.1506 7 11 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 30.6 Open pose
T08 — T08 3 poses · report dockmulti_91311c650f2e_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
2018 4.939329756217788 -1.04522 -37.461 7 17 15 0.79 0.50 0.40 0.40 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 24.5 Open pose
2017 6.5810355141227594 -1.10765 -37.5989 7 16 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 24.1 Open pose
2019 8.320791027619784 -0.838933 -26.3305 5 14 12 0.63 0.33 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.0 Open pose
T19 — T19 3 poses · report dockmulti_91311c650f2e_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
1846 5.656921740362672 -0.936859 -32.4435 7 12 10 0.37 0.08 0.40 0.25 - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 26.5 Open pose
1845 7.140819470640418 -0.992852 -33.9409 8 13 11 0.41 0.17 0.60 0.50 - no geometry warning; 14 clashes; 14 protein contact clashes; high strain Δ 30.9 Open pose
1847 8.500167348157591 -0.898004 -27.8574 11 11 10 0.37 0.25 0.60 0.50 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 27.3 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
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