FAIRMol

Z32661458

ID 206

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: Cc1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1S(=O)(=O)Nc1ccccc1Cl

Formula: C26H24ClN3O5S | MW: 526.0140000000001

LogP: 5.885360000000005 | TPSA: 110.53

HBA/HBD: 6/2 | RotB: 8

InChIKey: XKXCLXWOZAVRCZ-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 N H-bond acceptor O ×5 H-bond donor ×2 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide Chlorine Aryl ether Ether

Ring system

Benzene ×3 Isoxazole 1,2,4-Oxadiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.880260-
DOCK_BASE_INTER_RANK-0.665198-
DOCK_BASE_INTER_RANK-0.656405-
DOCK_BASE_INTER_RANK-0.701134-
DOCK_BASE_INTER_RANK-0.659078-
DOCK_BASE_INTER_RANK-0.883815-
DOCK_BASE_INTER_RANK-0.576088-
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_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.531764-
DOCK_FINAL_RANK1.707460-
DOCK_FINAL_RANK3.589014-
DOCK_FINAL_RANK2.703926-
DOCK_FINAL_RANK4.286679-
DOCK_FINAL_RANK2.732465-
DOCK_FINAL_RANK2.773050-
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_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:ALA341-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP3301-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2241-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:PRO4351-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.640528-
DOCK_MAX_CLASH_OVERLAP0.620748-
DOCK_MAX_CLASH_OVERLAP0.620791-
DOCK_MAX_CLASH_OVERLAP0.620751-
DOCK_MAX_CLASH_OVERLAP0.620725-
DOCK_MAX_CLASH_OVERLAP0.626065-
DOCK_MAX_CLASH_OVERLAP0.620713-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.489254-
DOCK_PRE_RANK1.666763-
DOCK_PRE_RANK3.561324-
DOCK_PRE_RANK2.665856-
DOCK_PRE_RANK4.259514-
DOCK_PRE_RANK2.685120-
DOCK_PRE_RANK2.733549-
DOCK_PRIMARY_POSE_ID518-
DOCK_PRIMARY_POSE_ID3839-
DOCK_PRIMARY_POSE_ID7236-
DOCK_PRIMARY_POSE_ID10025-
DOCK_PRIMARY_POSE_ID11354-
DOCK_PRIMARY_POSE_ID12641-
DOCK_PRIMARY_POSE_ID13357-
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_t06-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:GLY117;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:THR184;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE224;A:PRO223;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA77;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG287;A:ARG361;A:ASP330;A:CYS375;A:GLY229;A:GLY286;A:GLY376;A:HIS359;A:HIS428;A:ILE199;A:ILE378;A:LEU332;A:LEU334;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:PRO435;C:SER162;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:SER470;A:THR463-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cccc(OCc2cnoc2)c1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cccc(OCc2cnoc2)c1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cccc(OCc2cnoc2)c1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cccc(OCc2cnoc2)c1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cccc(OCc2cnoc2)c1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cccc(OCc2cnoc2)c1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cccc(OCc2cnoc2)c1-
DOCK_SCORE-24.621800-
DOCK_SCORE-16.912600-
DOCK_SCORE-20.761400-
DOCK_SCORE-19.887400-
DOCK_SCORE-20.837600-
DOCK_SCORE-28.339400-
DOCK_SCORE-17.229800-
DOCK_SCORE_INTER-31.689400-
DOCK_SCORE_INTER-23.947100-
DOCK_SCORE_INTER-23.630600-
DOCK_SCORE_INTER-25.240800-
DOCK_SCORE_INTER-23.726800-
DOCK_SCORE_INTER-31.817300-
DOCK_SCORE_INTER-20.739200-
DOCK_SCORE_INTER_KCAL-7.568886-
DOCK_SCORE_INTER_KCAL-5.719669-
DOCK_SCORE_INTER_KCAL-5.644074-
DOCK_SCORE_INTER_KCAL-6.028664-
DOCK_SCORE_INTER_KCAL-5.667051-
DOCK_SCORE_INTER_KCAL-7.599435-
DOCK_SCORE_INTER_KCAL-4.953475-
DOCK_SCORE_INTER_NORM-0.880260-
DOCK_SCORE_INTER_NORM-0.665198-
DOCK_SCORE_INTER_NORM-0.656405-
DOCK_SCORE_INTER_NORM-0.701134-
DOCK_SCORE_INTER_NORM-0.659078-
DOCK_SCORE_INTER_NORM-0.883815-
DOCK_SCORE_INTER_NORM-0.576088-
DOCK_SCORE_INTRA7.067590-
DOCK_SCORE_INTRA4.932790-
DOCK_SCORE_INTRA2.869160-
DOCK_SCORE_INTRA5.353480-
DOCK_SCORE_INTRA2.889180-
DOCK_SCORE_INTRA3.477920-
DOCK_SCORE_INTRA3.509340-
DOCK_SCORE_INTRA_KCAL1.688066-
DOCK_SCORE_INTRA_KCAL1.178177-
DOCK_SCORE_INTRA_KCAL0.685287-
DOCK_SCORE_INTRA_KCAL1.278657-
DOCK_SCORE_INTRA_KCAL0.690069-
DOCK_SCORE_INTRA_KCAL0.830687-
DOCK_SCORE_INTRA_KCAL0.838192-
DOCK_SCORE_INTRA_NORM0.196322-
DOCK_SCORE_INTRA_NORM0.137022-
DOCK_SCORE_INTRA_NORM0.079699-
DOCK_SCORE_INTRA_NORM0.148708-
DOCK_SCORE_INTRA_NORM0.080255-
DOCK_SCORE_INTRA_NORM0.096609-
DOCK_SCORE_INTRA_NORM0.097482-
DOCK_SCORE_KCAL-5.880818-
DOCK_SCORE_KCAL-4.039507-
DOCK_SCORE_KCAL-4.958777-
DOCK_SCORE_KCAL-4.750026-
DOCK_SCORE_KCAL-4.976977-
DOCK_SCORE_KCAL-6.768752-
DOCK_SCORE_KCAL-4.115269-
DOCK_SCORE_NORM-0.683938-
DOCK_SCORE_NORM-0.469793-
DOCK_SCORE_NORM-0.576707-
DOCK_SCORE_NORM-0.552426-
DOCK_SCORE_NORM-0.578823-
DOCK_SCORE_NORM-0.787206-
DOCK_SCORE_NORM-0.478606-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR2.101790-
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_NORM0.058383-
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_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_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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H24ClN3O5S-
DOCK_SOURCE_FORMULAC26H24ClN3O5S-
DOCK_SOURCE_FORMULAC26H24ClN3O5S-
DOCK_SOURCE_FORMULAC26H24ClN3O5S-
DOCK_SOURCE_FORMULAC26H24ClN3O5S-
DOCK_SOURCE_FORMULAC26H24ClN3O5S-
DOCK_SOURCE_FORMULAC26H24ClN3O5S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP5.885360-
DOCK_SOURCE_LOGP5.885360-
DOCK_SOURCE_LOGP5.885360-
DOCK_SOURCE_LOGP5.885360-
DOCK_SOURCE_LOGP5.885360-
DOCK_SOURCE_LOGP5.885360-
DOCK_SOURCE_LOGP5.885360-
DOCK_SOURCE_MW526.014000-
DOCK_SOURCE_MW526.014000-
DOCK_SOURCE_MW526.014000-
DOCK_SOURCE_MW526.014000-
DOCK_SOURCE_MW526.014000-
DOCK_SOURCE_MW526.014000-
DOCK_SOURCE_MW526.014000-
DOCK_SOURCE_NAMEZ32661458-
DOCK_SOURCE_NAMEZ32661458-
DOCK_SOURCE_NAMEZ32661458-
DOCK_SOURCE_NAMEZ32661458-
DOCK_SOURCE_NAMEZ32661458-
DOCK_SOURCE_NAMEZ32661458-
DOCK_SOURCE_NAMEZ32661458-
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_TPSA110.530000-
DOCK_SOURCE_TPSA110.530000-
DOCK_SOURCE_TPSA110.530000-
DOCK_SOURCE_TPSA110.530000-
DOCK_SOURCE_TPSA110.530000-
DOCK_SOURCE_TPSA110.530000-
DOCK_SOURCE_TPSA110.530000-
DOCK_STRAIN_DELTA30.944043-
DOCK_STRAIN_DELTA29.962346-
DOCK_STRAIN_DELTA21.974312-
DOCK_STRAIN_DELTA28.494155-
DOCK_STRAIN_DELTA21.605054-
DOCK_STRAIN_DELTA33.453261-
DOCK_STRAIN_DELTA29.301516-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT06-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT17-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS525.112519548Da
FORMULAC26H24ClN3O5S-
HBA6-
HBD2-
LOGP5.885360000000005-
MOL_WEIGHT526.0140000000001g/mol
QED_SCORE0.29676842968068745-
ROTATABLE_BONDS8-
TPSA110.53A^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
T01 T01 selection_import_t01 1
native pose available
 1.5317635819657096 -24.6218 16 0.76 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.7074599916409356 -16.9126 14 0.67 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.7039259759344065 -19.8874 10 0.77 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.732464516163644 -28.3394 9 0.33 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.7730499915817934 -17.2298 6 0.75 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.5890135434641097 -20.7614 13 0.72 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.286679271760215 -20.8376 8 0.67 - Best 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
518 1.5317635819657096 -0.88026 -24.6218 3 19 16 0.76 0.20 0.20 0.20 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 30.9 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
453 1.7074599916409356 -0.665198 -16.9126 2 19 14 0.67 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 30.0 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
539 2.7039259759344065 -0.701134 -19.8874 5 13 10 0.77 - - - - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 28.5 Open pose
T19 — T19 1 poses · report selection_import_t19
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
440 2.732464516163644 -0.883815 -28.3394 6 23 9 0.33 0.00 0.00 0.00 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 33.5 Open pose
T20 — T20 1 poses · report selection_import_t20
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
478 2.7730499915817934 -0.576088 -17.2298 7 13 6 0.75 0.50 1.00 1.00 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 29.3 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
462 3.5890135434641097 -0.656405 -20.7614 4 14 13 0.72 0.40 0.40 0.50 - no geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 22.0 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
511 4.286679271760215 -0.659078 -20.8376 8 22 8 0.67 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 21.6 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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