FAIRMol

Z56574044

ID 1083

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

SMILES: Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N1CCOCC1

Formula: C22H22ClN3O6S3 | MW: 556.0870000000001

LogP: 3.783920000000003 | TPSA: 121.88

HBA/HBD: 7/2 | RotB: 7

InChIKey: FAFIQMQIJLEIEB-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere ×2 H-bond acceptor N H-bond acceptor O ×6 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide ×2 Chlorine Ether

Ring system

Benzene ×2 Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.810999-
DOCK_BASE_INTER_RANK-0.750608-
DOCK_BASE_INTER_RANK-0.731554-
DOCK_BASE_INTER_RANK-0.696051-
DOCK_BASE_INTER_RANK-0.654710-
DOCK_BASE_INTER_RANK-0.720113-
DOCK_BASE_INTER_RANK-0.681281-
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_COUNT8.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK0.944501-
DOCK_FINAL_RANK1.179535-
DOCK_FINAL_RANK3.082316-
DOCK_FINAL_RANK3.535318-
DOCK_FINAL_RANK4.701939-
DOCK_FINAL_RANK4.290602-
DOCK_FINAL_RANK4.023985-
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:ALA151-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP691-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
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:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.625080-
DOCK_MAX_CLASH_OVERLAP0.625063-
DOCK_MAX_CLASH_OVERLAP0.625005-
DOCK_MAX_CLASH_OVERLAP0.625091-
DOCK_MAX_CLASH_OVERLAP0.625028-
DOCK_MAX_CLASH_OVERLAP0.625079-
DOCK_MAX_CLASH_OVERLAP0.624977-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.900404-
DOCK_PRE_RANK1.141106-
DOCK_PRE_RANK3.002497-
DOCK_PRE_RANK3.476062-
DOCK_PRE_RANK4.657280-
DOCK_PRE_RANK4.250697-
DOCK_PRE_RANK3.980840-
DOCK_PRIMARY_POSE_ID1884-
DOCK_PRIMARY_POSE_ID5920-
DOCK_PRIMARY_POSE_ID6606-
DOCK_PRIMARY_POSE_ID7294-
DOCK_PRIMARY_POSE_ID9315-
DOCK_PRIMARY_POSE_ID10714-
DOCK_PRIMARY_POSE_ID11385-
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_t03-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG48;B:ARG97;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:PRO93;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ASP69;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PRO223;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ASN20;A:ASP243;A:ASP385;A:ASP47;A:CYS26;A:GLN341;A:GLU384;A:GLY240;A:LEU25;A:LEU382;A:LYS51;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG287;A:ARG331;A:ARG361;A:CYS375;A:GLY229;A:GLY286;A:GLY376;A:HIS359;A:HIS428;A:ILE378;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1NS(=O)(=O)c1cccs1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1NS(=O)(=O)c1cccs1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1NS(=O)(=O)c1cccs1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1NS(=O)(=O)c1cccs1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1NS(=O)(=O)c1cccs1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1NS(=O)(=O)c1cccs1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1NS(=O)(=O)c1cccs1-
DOCK_SCORE-25.067300-
DOCK_SCORE-25.164000-
DOCK_SCORE-19.162800-
DOCK_SCORE-19.518300-
DOCK_SCORE-21.025600-
DOCK_SCORE-19.746700-
DOCK_SCORE-20.387300-
DOCK_SCORE_INTER-28.385000-
DOCK_SCORE_INTER-26.271300-
DOCK_SCORE_INTER-25.604400-
DOCK_SCORE_INTER-24.361800-
DOCK_SCORE_INTER-22.914900-
DOCK_SCORE_INTER-25.204000-
DOCK_SCORE_INTER-23.844800-
DOCK_SCORE_INTER_KCAL-6.779644-
DOCK_SCORE_INTER_KCAL-6.274795-
DOCK_SCORE_INTER_KCAL-6.115509-
DOCK_SCORE_INTER_KCAL-5.818718-
DOCK_SCORE_INTER_KCAL-5.473132-
DOCK_SCORE_INTER_KCAL-6.019875-
DOCK_SCORE_INTER_KCAL-5.695235-
DOCK_SCORE_INTER_NORM-0.810999-
DOCK_SCORE_INTER_NORM-0.750608-
DOCK_SCORE_INTER_NORM-0.731554-
DOCK_SCORE_INTER_NORM-0.696051-
DOCK_SCORE_INTER_NORM-0.654710-
DOCK_SCORE_INTER_NORM-0.720113-
DOCK_SCORE_INTER_NORM-0.681281-
DOCK_SCORE_INTRA3.317710-
DOCK_SCORE_INTRA1.107290-
DOCK_SCORE_INTRA6.441540-
DOCK_SCORE_INTRA4.843480-
DOCK_SCORE_INTRA1.889240-
DOCK_SCORE_INTRA5.457230-
DOCK_SCORE_INTRA3.457510-
DOCK_SCORE_INTRA_KCAL0.792422-
DOCK_SCORE_INTRA_KCAL0.264472-
DOCK_SCORE_INTRA_KCAL1.538536-
DOCK_SCORE_INTRA_KCAL1.156846-
DOCK_SCORE_INTRA_KCAL0.451237-
DOCK_SCORE_INTRA_KCAL1.303438-
DOCK_SCORE_INTRA_KCAL0.825812-
DOCK_SCORE_INTRA_NORM0.094792-
DOCK_SCORE_INTRA_NORM0.031637-
DOCK_SCORE_INTRA_NORM0.184044-
DOCK_SCORE_INTRA_NORM0.138385-
DOCK_SCORE_INTRA_NORM0.053978-
DOCK_SCORE_INTRA_NORM0.155921-
DOCK_SCORE_INTRA_NORM0.098786-
DOCK_SCORE_KCAL-5.987224-
DOCK_SCORE_KCAL-6.010321-
DOCK_SCORE_KCAL-4.576958-
DOCK_SCORE_KCAL-4.661868-
DOCK_SCORE_KCAL-5.021880-
DOCK_SCORE_KCAL-4.716420-
DOCK_SCORE_KCAL-4.869425-
DOCK_SCORE_NORM-0.716208-
DOCK_SCORE_NORM-0.718972-
DOCK_SCORE_NORM-0.547510-
DOCK_SCORE_NORM-0.557666-
DOCK_SCORE_NORM-0.600732-
DOCK_SCORE_NORM-0.564192-
DOCK_SCORE_NORM-0.582495-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H22ClN3O6S3-
DOCK_SOURCE_FORMULAC22H22ClN3O6S3-
DOCK_SOURCE_FORMULAC22H22ClN3O6S3-
DOCK_SOURCE_FORMULAC22H22ClN3O6S3-
DOCK_SOURCE_FORMULAC22H22ClN3O6S3-
DOCK_SOURCE_FORMULAC22H22ClN3O6S3-
DOCK_SOURCE_FORMULAC22H22ClN3O6S3-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
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_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP3.783920-
DOCK_SOURCE_LOGP3.783920-
DOCK_SOURCE_LOGP3.783920-
DOCK_SOURCE_LOGP3.783920-
DOCK_SOURCE_LOGP3.783920-
DOCK_SOURCE_LOGP3.783920-
DOCK_SOURCE_LOGP3.783920-
DOCK_SOURCE_MW556.087000-
DOCK_SOURCE_MW556.087000-
DOCK_SOURCE_MW556.087000-
DOCK_SOURCE_MW556.087000-
DOCK_SOURCE_MW556.087000-
DOCK_SOURCE_MW556.087000-
DOCK_SOURCE_MW556.087000-
DOCK_SOURCE_NAMEZ56574044-
DOCK_SOURCE_NAMEZ56574044-
DOCK_SOURCE_NAMEZ56574044-
DOCK_SOURCE_NAMEZ56574044-
DOCK_SOURCE_NAMEZ56574044-
DOCK_SOURCE_NAMEZ56574044-
DOCK_SOURCE_NAMEZ56574044-
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_TPSA121.880000-
DOCK_SOURCE_TPSA121.880000-
DOCK_SOURCE_TPSA121.880000-
DOCK_SOURCE_TPSA121.880000-
DOCK_SOURCE_TPSA121.880000-
DOCK_SOURCE_TPSA121.880000-
DOCK_SOURCE_TPSA121.880000-
DOCK_STRAIN_DELTA31.783900-
DOCK_STRAIN_DELTA28.698392-
DOCK_STRAIN_DELTA47.891004-
DOCK_STRAIN_DELTA39.129052-
DOCK_STRAIN_DELTA32.077477-
DOCK_STRAIN_DELTA29.525799-
DOCK_STRAIN_DELTA31.282311-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT17-
EXACT_MASS555.035926104Da
FORMULAC22H22ClN3O6S3-
HBA7-
HBD2-
LOGP3.783920000000003-
MOL_WEIGHT556.0870000000001g/mol
QED_SCORE0.45731280950061143-
ROTATABLE_BONDS7-
TPSA121.88A^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
T03 T03 selection_import_t03 1
native pose available
 0.9445005848433938 -25.0673 17 0.85 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.1795347138132308 -25.164 12 0.57 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.0823164052983607 -19.1628 11 0.65 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.5353181371270432 -19.5183 12 0.67 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.023985359608445 -20.3873 9 0.75 - Best pose
T16 T16 selection_import_t16 1
native pose available
 4.290601727260935 -19.7467 8 0.67 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.7019393478823455 -21.0256 10 0.67 - Best 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
529 0.9445005848433938 -0.810999 -25.0673 1 20 17 0.85 0.14 0.20 0.20 - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 31.8 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
502 1.1795347138132308 -0.750608 -25.164 4 18 12 0.57 0.29 0.17 0.17 - no geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 28.7 Open pose
T10 — T10 1 poses · report selection_import_t10
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
510 3.0823164052983607 -0.731554 -19.1628 12 12 11 0.65 0.46 0.36 0.36 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 47.9 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
520 3.5353181371270432 -0.696051 -19.5183 5 13 12 0.67 0.40 0.40 0.75 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 39.1 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
542 4.023985359608445 -0.681281 -20.3873 6 19 9 0.75 1.00 1.00 1.00 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 31.3 Open pose
T16 — T16 1 poses · report selection_import_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
549 4.290601727260935 -0.720113 -19.7467 6 14 8 0.67 - - - - no geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 29.5 Open pose
T14 — T14 1 poses · report selection_import_t14
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
507 4.7019393478823455 -0.65471 -21.0256 6 17 10 0.67 0.33 0.40 0.40 - no geometry warning; 10 clashes; 3 protein clashes; high strain Δ 32.1 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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