FAIRMol

Z49595914

ID 871

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

SMILES: O=[N+](O)c1ccc(N/N=C\c2sc(N3CCOCC3)nc2-c2ccccc2)c(S(=O)(=O)Nc2ccccc2Cl)c1

Formula: C26H24ClN6O5S2+ | MW: 600.1020000000003

LogP: 5.346500000000003 | TPSA: 136.23000000000002

HBA/HBD: 9/3 | RotB: 9

InChIKey: PXJYOCWBODWFNT-QRQIAZFYSA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere H-bond acceptor N ×3 H-bond acceptor O ×4 H-bond donor ×3 Gatekeeper aromatic ×3 Ionizable base P-gp efflux flag

Functional group

Tertiary amine Sulfonamide Chlorine Imine Ether

Ring system

Benzene ×3 Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.660263-
DOCK_BASE_INTER_RANK-0.732871-
DOCK_BASE_INTER_RANK-0.754121-
DOCK_BASE_INTER_RANK-0.819515-
DOCK_BASE_INTER_RANK-0.563277-
DOCK_BASE_INTER_RANK-0.481317-
DOCK_BASE_INTER_RANK-0.651119-
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_COUNT20.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.991926-
DOCK_FINAL_RANK2.866349-
DOCK_FINAL_RANK3.111096-
DOCK_FINAL_RANK1.655207-
DOCK_FINAL_RANK3.601081-
DOCK_FINAL_RANK4.434218-
DOCK_FINAL_RANK5.049174-
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:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG391-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG711-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS161-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.633227-
DOCK_MAX_CLASH_OVERLAP0.620384-
DOCK_MAX_CLASH_OVERLAP0.620408-
DOCK_MAX_CLASH_OVERLAP0.633228-
DOCK_MAX_CLASH_OVERLAP0.620355-
DOCK_MAX_CLASH_OVERLAP0.620422-
DOCK_MAX_CLASH_OVERLAP0.693836-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.806533-
DOCK_PRE_RANK2.705492-
DOCK_PRE_RANK2.945357-
DOCK_PRE_RANK1.527331-
DOCK_PRE_RANK3.422870-
DOCK_PRE_RANK4.266906-
DOCK_PRE_RANK4.911664-
DOCK_PRIMARY_POSE_ID1315-
DOCK_PRIMARY_POSE_ID2007-
DOCK_PRIMARY_POSE_ID3366-
DOCK_PRIMARY_POSE_ID5388-
DOCK_PRIMARY_POSE_ID12180-
DOCK_PRIMARY_POSE_ID13533-
DOCK_PRIMARY_POSE_ID14223-
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_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ARG71;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:THR54;A:THR83;A:TRP47;A:VAL156;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ARG39;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LYS16;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER470;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:CYS69;B:GLY70;B:HIS11;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1-
DOCK_SCORE-24.008700-
DOCK_SCORE-23.221900-
DOCK_SCORE-23.759000-
DOCK_SCORE-28.723300-
DOCK_SCORE-17.528000-
DOCK_SCORE-16.126400-
DOCK_SCORE-17.960300-
DOCK_SCORE_INTER-26.410500-
DOCK_SCORE_INTER-29.314800-
DOCK_SCORE_INTER-30.164800-
DOCK_SCORE_INTER-32.780600-
DOCK_SCORE_INTER-22.531100-
DOCK_SCORE_INTER-19.252700-
DOCK_SCORE_INTER-26.044800-
DOCK_SCORE_INTER_KCAL-6.308042-
DOCK_SCORE_INTER_KCAL-7.001723-
DOCK_SCORE_INTER_KCAL-7.204742-
DOCK_SCORE_INTER_KCAL-7.829515-
DOCK_SCORE_INTER_KCAL-5.381463-
DOCK_SCORE_INTER_KCAL-4.598430-
DOCK_SCORE_INTER_KCAL-6.220696-
DOCK_SCORE_INTER_NORM-0.660263-
DOCK_SCORE_INTER_NORM-0.732871-
DOCK_SCORE_INTER_NORM-0.754121-
DOCK_SCORE_INTER_NORM-0.819515-
DOCK_SCORE_INTER_NORM-0.563277-
DOCK_SCORE_INTER_NORM-0.481317-
DOCK_SCORE_INTER_NORM-0.651119-
DOCK_SCORE_INTRA2.401840-
DOCK_SCORE_INTRA6.092930-
DOCK_SCORE_INTRA6.405840-
DOCK_SCORE_INTRA4.057280-
DOCK_SCORE_INTRA5.003090-
DOCK_SCORE_INTRA3.126310-
DOCK_SCORE_INTRA8.084480-
DOCK_SCORE_INTRA_KCAL0.573670-
DOCK_SCORE_INTRA_KCAL1.455272-
DOCK_SCORE_INTRA_KCAL1.530009-
DOCK_SCORE_INTRA_KCAL0.969065-
DOCK_SCORE_INTRA_KCAL1.194968-
DOCK_SCORE_INTRA_KCAL0.746707-
DOCK_SCORE_INTRA_KCAL1.930946-
DOCK_SCORE_INTRA_NORM0.060046-
DOCK_SCORE_INTRA_NORM0.152323-
DOCK_SCORE_INTRA_NORM0.160146-
DOCK_SCORE_INTRA_NORM0.101432-
DOCK_SCORE_INTRA_NORM0.125077-
DOCK_SCORE_INTRA_NORM0.078158-
DOCK_SCORE_INTRA_NORM0.202112-
DOCK_SCORE_KCAL-5.734382-
DOCK_SCORE_KCAL-5.546458-
DOCK_SCORE_KCAL-5.674742-
DOCK_SCORE_KCAL-6.860445-
DOCK_SCORE_KCAL-4.186493-
DOCK_SCORE_KCAL-3.851726-
DOCK_SCORE_KCAL-4.289746-
DOCK_SCORE_NORM-0.600217-
DOCK_SCORE_NORM-0.580548-
DOCK_SCORE_NORM-0.593975-
DOCK_SCORE_NORM-0.718082-
DOCK_SCORE_NORM-0.438200-
DOCK_SCORE_NORM-0.403159-
DOCK_SCORE_NORM-0.449007-
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_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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_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_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H24ClN6O5S2+-
DOCK_SOURCE_FORMULAC26H24ClN6O5S2+-
DOCK_SOURCE_FORMULAC26H24ClN6O5S2+-
DOCK_SOURCE_FORMULAC26H24ClN6O5S2+-
DOCK_SOURCE_FORMULAC26H24ClN6O5S2+-
DOCK_SOURCE_FORMULAC26H24ClN6O5S2+-
DOCK_SOURCE_FORMULAC26H24ClN6O5S2+-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
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_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_LOGP5.346500-
DOCK_SOURCE_LOGP5.346500-
DOCK_SOURCE_LOGP5.346500-
DOCK_SOURCE_LOGP5.346500-
DOCK_SOURCE_LOGP5.346500-
DOCK_SOURCE_LOGP5.346500-
DOCK_SOURCE_LOGP5.346500-
DOCK_SOURCE_MW600.102000-
DOCK_SOURCE_MW600.102000-
DOCK_SOURCE_MW600.102000-
DOCK_SOURCE_MW600.102000-
DOCK_SOURCE_MW600.102000-
DOCK_SOURCE_MW600.102000-
DOCK_SOURCE_MW600.102000-
DOCK_SOURCE_NAMEZ49595914-
DOCK_SOURCE_NAMEZ49595914-
DOCK_SOURCE_NAMEZ49595914-
DOCK_SOURCE_NAMEZ49595914-
DOCK_SOURCE_NAMEZ49595914-
DOCK_SOURCE_NAMEZ49595914-
DOCK_SOURCE_NAMEZ49595914-
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_TPSA136.230000-
DOCK_SOURCE_TPSA136.230000-
DOCK_SOURCE_TPSA136.230000-
DOCK_SOURCE_TPSA136.230000-
DOCK_SOURCE_TPSA136.230000-
DOCK_SOURCE_TPSA136.230000-
DOCK_SOURCE_TPSA136.230000-
DOCK_STRAIN_DELTA86.750891-
DOCK_STRAIN_DELTA78.046497-
DOCK_STRAIN_DELTA79.784724-
DOCK_STRAIN_DELTA66.172231-
DOCK_STRAIN_DELTA84.210370-
DOCK_STRAIN_DELTA80.343847-
DOCK_STRAIN_DELTA69.671071-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS599.09326396809Da
FORMULAC26H24ClN6O5S2+-
HBA9-
HBD3-
LOGP5.346500000000003-
MOL_WEIGHT600.1020000000003g/mol
QED_SCORE0.17305668313987208-
ROTATABLE_BONDS9-
TPSA136.23000000000002A^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
T08 T08 selection_import_t08 1
native pose available
 1.655206940734419 -28.7233 16 0.84 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.9919255499789645 -24.0087 16 0.76 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.8663488686206215 -23.2219 13 0.65 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.111096291773 -23.759 10 0.59 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.601081322712858 -17.528 10 0.77 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.434217865717842 -16.1264 8 1.00 - Best pose
T21 T21 selection_import_t21 1
native pose available
 5.049174033450789 -17.9603 10 0.71 - Best 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
647 1.655206940734419 -0.819515 -28.7233 10 19 16 0.84 0.67 0.60 0.60 - no geometry warning; 18 clashes; 3 protein contact clashes; 5 cofactor-context clashes; high strain Δ 66.2 Open pose
T02 — T02 1 poses · report selection_import_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
637 1.9919255499789645 -0.660263 -24.0087 4 20 16 0.76 0.20 0.20 0.20 - no geometry warning; 20 clashes; 2 protein contact clashes; high strain Δ 86.8 Open pose
T03 — T03 1 poses · report selection_import_t03
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
652 2.8663488686206215 -0.732871 -23.2219 5 19 13 0.65 0.29 0.20 0.20 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 78.0 Open 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
656 3.111096291773 -0.754121 -23.759 6 15 10 0.59 0.43 0.50 0.60 - no geometry warning; 15 clashes; 1 protein clash; 9 cofactor-context clashes; high strain Δ 79.8 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
659 3.601081322712858 -0.563277 -17.528 5 14 10 0.77 - - - - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 84.2 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
654 4.434217865717842 -0.481317 -16.1264 7 12 8 1.00 1.00 1.00 1.00 - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 80.3 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
665 5.049174033450789 -0.651119 -17.9603 11 15 10 0.71 0.25 0.22 0.25 - no geometry warning; 15 clashes; 3 protein clashes; high strain Δ 69.7 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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