FAIRMol

Z277540138

ID 360

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

SMILES: COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1

Formula: C23H28ClN3O5S | MW: 494.01300000000026

LogP: 3.641700000000002 | TPSA: 113.60000000000001

HBA/HBD: 5/3 | RotB: 8

InChIKey: ZNNLBTZKUZBEKO-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) ×3 Hinge binder (NH-C=O) ×3 Sulfonamide bioisostere H-bond acceptor O ×5 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator ×3

Functional group

Carbonyl ×2 Amide ×3 Secondary amine ×2 Sulfonamide Chlorine Urea Aryl ether Ether

Ring system

Benzene ×2 Cyclohexane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.824251-
DOCK_BASE_INTER_RANK-0.685703-
DOCK_BASE_INTER_RANK-0.915239-
DOCK_BASE_INTER_RANK-0.804653-
DOCK_BASE_INTER_RANK-0.786607-
DOCK_BASE_INTER_RANK-0.670185-
DOCK_BASE_INTER_RANK-0.578552-
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_COUNT11.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK2.127728-
DOCK_FINAL_RANK2.871928-
DOCK_FINAL_RANK0.651955-
DOCK_FINAL_RANK2.890645-
DOCK_FINAL_RANK4.603365-
DOCK_FINAL_RANK3.385522-
DOCK_FINAL_RANK4.566432-
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:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER4751-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:THR541-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
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_OVERLAP0.620579-
DOCK_MAX_CLASH_OVERLAP0.620729-
DOCK_MAX_CLASH_OVERLAP0.681160-
DOCK_MAX_CLASH_OVERLAP0.689782-
DOCK_MAX_CLASH_OVERLAP0.684736-
DOCK_MAX_CLASH_OVERLAP0.620711-
DOCK_MAX_CLASH_OVERLAP0.620654-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.097121-
DOCK_PRE_RANK2.776099-
DOCK_PRE_RANK0.614538-
DOCK_PRE_RANK2.844334-
DOCK_PRE_RANK4.565705-
DOCK_PRE_RANK3.282664-
DOCK_PRE_RANK4.532141-
DOCK_PRIMARY_POSE_ID534-
DOCK_PRIMARY_POSE_ID3861-
DOCK_PRIMARY_POSE_ID4523-
DOCK_PRIMARY_POSE_ID5907-
DOCK_PRIMARY_POSE_ID7265-
DOCK_PRIMARY_POSE_ID12040-
DOCK_PRIMARY_POSE_ID13372-
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_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:HIS182;A:ILE160;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:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LYS57;B:MET53;B:PHE56;B:PRO50;B:THR54;B:TRP47;B:TYR162;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:PRO70;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ARG472;A:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:SER475;A:THR397-
DOCK_SCAFFOLDO=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1-
DOCK_SCAFFOLDO=C(NCCc1ccc(S(=O)(=O)N=CNC2CCCCC2)cc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1-
DOCK_SCAFFOLDO=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1-
DOCK_SCAFFOLDO=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1-
DOCK_SCAFFOLDO=C(NCCc1ccc(S(=O)(=O)N=CNC2CCCCC2)cc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1-
DOCK_SCORE-28.576700-
DOCK_SCORE-14.477300-
DOCK_SCORE-35.170300-
DOCK_SCORE-27.018500-
DOCK_SCORE-26.278700-
DOCK_SCORE-21.909400-
DOCK_SCORE-20.134000-
DOCK_SCORE_INTER-27.200300-
DOCK_SCORE_INTER-22.628200-
DOCK_SCORE_INTER-30.202900-
DOCK_SCORE_INTER-26.553600-
DOCK_SCORE_INTER-25.958000-
DOCK_SCORE_INTER-22.116100-
DOCK_SCORE_INTER-19.092200-
DOCK_SCORE_INTER_KCAL-6.496683-
DOCK_SCORE_INTER_KCAL-5.404655-
DOCK_SCORE_INTER_KCAL-7.213842-
DOCK_SCORE_INTER_KCAL-6.342221-
DOCK_SCORE_INTER_KCAL-6.199964-
DOCK_SCORE_INTER_KCAL-5.282342-
DOCK_SCORE_INTER_KCAL-4.560096-
DOCK_SCORE_INTER_NORM-0.824251-
DOCK_SCORE_INTER_NORM-0.685703-
DOCK_SCORE_INTER_NORM-0.915239-
DOCK_SCORE_INTER_NORM-0.804653-
DOCK_SCORE_INTER_NORM-0.786607-
DOCK_SCORE_INTER_NORM-0.670185-
DOCK_SCORE_INTER_NORM-0.578552-
DOCK_SCORE_INTRA-1.376420-
DOCK_SCORE_INTRA7.731810-
DOCK_SCORE_INTRA-4.967400-
DOCK_SCORE_INTRA-0.464912-
DOCK_SCORE_INTRA-0.320714-
DOCK_SCORE_INTRA0.206670-
DOCK_SCORE_INTRA-1.044580-
DOCK_SCORE_INTRA_KCAL-0.328752-
DOCK_SCORE_INTRA_KCAL1.846712-
DOCK_SCORE_INTRA_KCAL-1.186444-
DOCK_SCORE_INTRA_KCAL-0.111042-
DOCK_SCORE_INTRA_KCAL-0.076601-
DOCK_SCORE_INTRA_KCAL0.049362-
DOCK_SCORE_INTRA_KCAL-0.249494-
DOCK_SCORE_INTRA_NORM-0.041710-
DOCK_SCORE_INTRA_NORM0.234297-
DOCK_SCORE_INTRA_NORM-0.150527-
DOCK_SCORE_INTRA_NORM-0.014088-
DOCK_SCORE_INTRA_NORM-0.009719-
DOCK_SCORE_INTRA_NORM0.006263-
DOCK_SCORE_INTRA_NORM-0.031654-
DOCK_SCORE_KCAL-6.825430-
DOCK_SCORE_KCAL-3.457845-
DOCK_SCORE_KCAL-8.400285-
DOCK_SCORE_KCAL-6.453261-
DOCK_SCORE_KCAL-6.276562-
DOCK_SCORE_KCAL-5.232973-
DOCK_SCORE_KCAL-4.808925-
DOCK_SCORE_NORM-0.865961-
DOCK_SCORE_NORM-0.438706-
DOCK_SCORE_NORM-1.065770-
DOCK_SCORE_NORM-0.818742-
DOCK_SCORE_NORM-0.796325-
DOCK_SCORE_NORM-0.663922-
DOCK_SCORE_NORM-0.610121-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.419079-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.002784-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.012699-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000084-
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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H28ClN3O5S-
DOCK_SOURCE_FORMULAC23H28ClN3O5S-
DOCK_SOURCE_FORMULAC23H28ClN3O5S-
DOCK_SOURCE_FORMULAC23H28ClN3O5S-
DOCK_SOURCE_FORMULAC23H28ClN3O5S-
DOCK_SOURCE_FORMULAC23H28ClN3O5S-
DOCK_SOURCE_FORMULAC23H28ClN3O5S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA5.000000-
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_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP3.641700-
DOCK_SOURCE_LOGP3.846100-
DOCK_SOURCE_LOGP3.641700-
DOCK_SOURCE_LOGP3.641700-
DOCK_SOURCE_LOGP3.641700-
DOCK_SOURCE_LOGP3.846100-
DOCK_SOURCE_LOGP3.641700-
DOCK_SOURCE_MW494.013000-
DOCK_SOURCE_MW494.013000-
DOCK_SOURCE_MW494.013000-
DOCK_SOURCE_MW494.013000-
DOCK_SOURCE_MW494.013000-
DOCK_SOURCE_MW494.013000-
DOCK_SOURCE_MW494.013000-
DOCK_SOURCE_NAMEZ277540138-
DOCK_SOURCE_NAMEZ277540138-
DOCK_SOURCE_NAMEZ277540138-
DOCK_SOURCE_NAMEZ277540138-
DOCK_SOURCE_NAMEZ277540138-
DOCK_SOURCE_NAMEZ277540138-
DOCK_SOURCE_NAMEZ277540138-
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_TPSA113.600000-
DOCK_SOURCE_TPSA117.090000-
DOCK_SOURCE_TPSA113.600000-
DOCK_SOURCE_TPSA113.600000-
DOCK_SOURCE_TPSA113.600000-
DOCK_SOURCE_TPSA117.090000-
DOCK_SOURCE_TPSA113.600000-
DOCK_STRAIN_DELTA23.949099-
DOCK_STRAIN_DELTA54.202676-
DOCK_STRAIN_DELTA28.120170-
DOCK_STRAIN_DELTA32.928681-
DOCK_STRAIN_DELTA28.259846-
DOCK_STRAIN_DELTA56.887347-
DOCK_STRAIN_DELTA26.271152-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS493.14381967599996Da
FORMULAC23H28ClN3O5S-
HBA5-
HBD3-
LOGP3.641700000000002-
MOL_WEIGHT494.01300000000026g/mol
QED_SCORE0.5191797089452101-
ROTATABLE_BONDS8-
TPSA113.60000000000001A^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
T07 T07 selection_import_t07 1
native pose available
 0.6519554372013339 -35.1703 15 0.79 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.127728214395661 -28.5767 15 0.71 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.871927623588891 -14.4773 17 0.81 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.8906447746620816 -27.0185 10 0.48 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.3855222369474767 -21.9094 12 0.92 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.566432422981136 -20.134 8 1.00 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.603364842916196 -26.2787 13 0.72 - Best pose
T07 — T07 1 poses · report selection_import_t07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
460 0.6519554372013339 -0.915239 -35.1703 5 17 15 0.79 0.00 0.20 0.20 - no geometry warning; 11 clashes; 1 protein contact clash; 3 cofactor-context clashes; moderate strain Δ 28.1 Open pose
T01 — T01 1 poses · report selection_import_t01
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
534 2.127728214395661 -0.824251 -28.5767 2 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 23.9 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
475 2.871927623588891 -0.685703 -14.4773 3 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 13 clashes; 13 protein contact clashes; 1 cofactor-context clash; high strain Δ 54.2 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
489 2.8906447746620816 -0.804653 -27.0185 6 15 10 0.48 0.00 0.17 0.17 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 32.9 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
519 3.3855222369474767 -0.670185 -21.9094 6 17 12 0.92 - - - - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 56.9 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
493 4.566432422981136 -0.578552 -20.134 7 13 8 1.00 0.00 0.00 0.00 - no geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 26.3 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
491 4.603364842916196 -0.786607 -26.2787 3 16 13 0.72 0.40 0.40 0.50 - no geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 28.3 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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