FAIRMol

KB_HAT_168

ID 339

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

SMILES: Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NC3CCCCC3)c(=O)c2c1

Formula: C23H25N3O4S | MW: 439.5370000000003

LogP: 3.6998200000000026 | TPSA: 108.13

HBA/HBD: 4/3 | RotB: 5

InChIKey: AARBXLCRZKSNHA-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N H-bond acceptor O ×4 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide

Ring system

Benzene ×2 Pyridine Quinoline Cyclohexane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.837583-
DOCK_BASE_INTER_RANK-0.896013-
DOCK_BASE_INTER_RANK-1.078050-
DOCK_BASE_INTER_RANK-0.936356-
DOCK_BASE_INTER_RANK-0.757045-
DOCK_BASE_INTER_RANK-1.035290-
DOCK_BASE_INTER_RANK-0.629683-
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_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK2.045172-
DOCK_FINAL_RANK3.432672-
DOCK_FINAL_RANK1.108260-
DOCK_FINAL_RANK3.748429-
DOCK_FINAL_RANK3.240739-
DOCK_FINAL_RANK1.680684-
DOCK_FINAL_RANK3.349079-
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:ALA1111-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER4751-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL91-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
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: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_OVERLAP0.652948-
DOCK_MAX_CLASH_OVERLAP0.615765-
DOCK_MAX_CLASH_OVERLAP0.615703-
DOCK_MAX_CLASH_OVERLAP0.627261-
DOCK_MAX_CLASH_OVERLAP0.627311-
DOCK_MAX_CLASH_OVERLAP0.686603-
DOCK_MAX_CLASH_OVERLAP0.639204-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.013420-
DOCK_PRE_RANK3.399831-
DOCK_PRE_RANK1.087573-
DOCK_PRE_RANK3.714336-
DOCK_PRE_RANK3.206182-
DOCK_PRE_RANK1.643040-
DOCK_PRE_RANK3.320908-
DOCK_PRIMARY_POSE_ID139-
DOCK_PRIMARY_POSE_ID1478-
DOCK_PRIMARY_POSE_ID4874-
DOCK_PRIMARY_POSE_ID8206-
DOCK_PRIMARY_POSE_ID8950-
DOCK_PRIMARY_POSE_ID12302-
DOCK_PRIMARY_POSE_ID13016-
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_t03-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:ASP88;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PRO113;A:PRO275;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ASN20;A:ASP243;A:ASP385;A:GLU384;A:LEU25;A:LEU382;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;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: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:PRO462;A:SER394;A:SER395;A:SER470;A:SER475;A:THR463-
DOCK_SCAFFOLDO=C(NC1CCCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2c1=O-
DOCK_SCAFFOLDO=C(NC1CCCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2c1=O-
DOCK_SCAFFOLDO=C(NC1CCCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2c1=O-
DOCK_SCAFFOLDO=C(NC1CCCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2c1=O-
DOCK_SCAFFOLDO=C(NC1CCCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2c1=O-
DOCK_SCAFFOLDO=C(NC1CCCCC1)c1cnc2ccc(S(=O)(=O)Nc3ccccc3)cc2c1-
DOCK_SCAFFOLDO=C(NC1CCCCC1)c1cnc2ccc(S(=O)(=O)Nc3ccccc3)cc2c1-
DOCK_SCORE-23.342500-
DOCK_SCORE-24.588000-
DOCK_SCORE-34.524500-
DOCK_SCORE-29.593600-
DOCK_SCORE-21.979500-
DOCK_SCORE-27.287200-
DOCK_SCORE-19.456600-
DOCK_SCORE_INTER-25.965100-
DOCK_SCORE_INTER-27.776400-
DOCK_SCORE_INTER-33.419400-
DOCK_SCORE_INTER-29.027000-
DOCK_SCORE_INTER-23.468400-
DOCK_SCORE_INTER-32.094100-
DOCK_SCORE_INTER-19.520200-
DOCK_SCORE_INTER_KCAL-6.201660-
DOCK_SCORE_INTER_KCAL-6.634282-
DOCK_SCORE_INTER_KCAL-7.982090-
DOCK_SCORE_INTER_KCAL-6.932983-
DOCK_SCORE_INTER_KCAL-5.605333-
DOCK_SCORE_INTER_KCAL-7.665547-
DOCK_SCORE_INTER_KCAL-4.662322-
DOCK_SCORE_INTER_NORM-0.837583-
DOCK_SCORE_INTER_NORM-0.896013-
DOCK_SCORE_INTER_NORM-1.078050-
DOCK_SCORE_INTER_NORM-0.936356-
DOCK_SCORE_INTER_NORM-0.757045-
DOCK_SCORE_INTER_NORM-1.035290-
DOCK_SCORE_INTER_NORM-0.629683-
DOCK_SCORE_INTRA2.622530-
DOCK_SCORE_INTRA3.188380-
DOCK_SCORE_INTRA-1.105090-
DOCK_SCORE_INTRA-0.566570-
DOCK_SCORE_INTRA1.488910-
DOCK_SCORE_INTRA4.806960-
DOCK_SCORE_INTRA0.063560-
DOCK_SCORE_INTRA_KCAL0.626381-
DOCK_SCORE_INTRA_KCAL0.761532-
DOCK_SCORE_INTRA_KCAL-0.263946-
DOCK_SCORE_INTRA_KCAL-0.135323-
DOCK_SCORE_INTRA_KCAL0.355620-
DOCK_SCORE_INTRA_KCAL1.148123-
DOCK_SCORE_INTRA_KCAL0.015181-
DOCK_SCORE_INTRA_NORM0.084598-
DOCK_SCORE_INTRA_NORM0.102851-
DOCK_SCORE_INTRA_NORM-0.035648-
DOCK_SCORE_INTRA_NORM-0.018276-
DOCK_SCORE_INTRA_NORM0.048029-
DOCK_SCORE_INTRA_NORM0.155063-
DOCK_SCORE_INTRA_NORM0.002050-
DOCK_SCORE_KCAL-5.575263-
DOCK_SCORE_KCAL-5.872745-
DOCK_SCORE_KCAL-8.246039-
DOCK_SCORE_KCAL-7.068313-
DOCK_SCORE_KCAL-5.249716-
DOCK_SCORE_KCAL-6.517439-
DOCK_SCORE_KCAL-4.647131-
DOCK_SCORE_NORM-0.752985-
DOCK_SCORE_NORM-0.793162-
DOCK_SCORE_NORM-1.113690-
DOCK_SCORE_NORM-0.954632-
DOCK_SCORE_NORM-0.709016-
DOCK_SCORE_NORM-0.880231-
DOCK_SCORE_NORM-0.627633-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_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_FORMULAC23H25N3O4S-
DOCK_SOURCE_FORMULAC23H25N3O4S-
DOCK_SOURCE_FORMULAC23H25N3O4S-
DOCK_SOURCE_FORMULAC23H25N3O4S-
DOCK_SOURCE_FORMULAC23H25N3O4S-
DOCK_SOURCE_FORMULAC23H25N3O4S-
DOCK_SOURCE_FORMULAC23H25N3O4S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA5.000000-
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_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_LOGP3.699820-
DOCK_SOURCE_LOGP3.699820-
DOCK_SOURCE_LOGP3.699820-
DOCK_SOURCE_LOGP3.699820-
DOCK_SOURCE_LOGP3.699820-
DOCK_SOURCE_LOGP4.112120-
DOCK_SOURCE_LOGP4.112120-
DOCK_SOURCE_MW439.537000-
DOCK_SOURCE_MW439.537000-
DOCK_SOURCE_MW439.537000-
DOCK_SOURCE_MW439.537000-
DOCK_SOURCE_MW439.537000-
DOCK_SOURCE_MW439.537000-
DOCK_SOURCE_MW439.537000-
DOCK_SOURCE_NAMEKB_HAT_168-
DOCK_SOURCE_NAMEKB_HAT_168-
DOCK_SOURCE_NAMEKB_HAT_168-
DOCK_SOURCE_NAMEKB_HAT_168-
DOCK_SOURCE_NAMEKB_HAT_168-
DOCK_SOURCE_NAMEKB_HAT_168-
DOCK_SOURCE_NAMEKB_HAT_168-
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_TPSA108.130000-
DOCK_SOURCE_TPSA108.130000-
DOCK_SOURCE_TPSA108.130000-
DOCK_SOURCE_TPSA108.130000-
DOCK_SOURCE_TPSA108.130000-
DOCK_SOURCE_TPSA108.390000-
DOCK_SOURCE_TPSA108.390000-
DOCK_STRAIN_DELTA24.689125-
DOCK_STRAIN_DELTA25.377625-
DOCK_STRAIN_DELTA16.545046-
DOCK_STRAIN_DELTA26.150116-
DOCK_STRAIN_DELTA26.432499-
DOCK_STRAIN_DELTA28.250472-
DOCK_STRAIN_DELTA22.310370-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT08-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS439.15657728Da
FORMULAC23H25N3O4S-
HBA4-
HBD3-
LOGP3.6998200000000026-
MOL_WEIGHT439.5370000000003g/mol
QED_SCORE0.5632055666922425-
ROTATABLE_BONDS5-
TPSA108.13A^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
 1.1082600200002248 -34.5245 14 0.74 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.680684017342831 -27.2872 9 0.33 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.0451717783385406 -23.3425 15 0.71 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.2407389603383376 -21.9795 9 0.60 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.3490793302350794 -19.4566 5 0.62 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.4326721841522847 -24.588 13 0.65 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.748428789619905 -29.5936 16 0.84 - 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
133 1.1082600200002248 -1.07805 -34.5245 5 17 14 0.74 0.50 0.40 0.40 - no geometry warning; 13 clashes; 5 protein contact clashes; 3 cofactor-context clashes 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
101 1.680684017342831 -1.03529 -27.2872 6 20 9 0.33 0.08 0.20 0.25 - no geometry warning; 14 clashes; 7 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 28.3 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
139 2.0451717783385406 -0.837583 -23.3425 4 16 15 0.71 0.00 0.00 0.00 - no geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 24.7 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
142 3.2407389603383376 -0.757045 -21.9795 6 12 9 0.60 0.17 0.20 0.20 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 26.4 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
137 3.3490793302350794 -0.629683 -19.4566 5 13 5 0.62 1.00 1.00 1.00 - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 22.3 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
123 3.4326721841522847 -0.896013 -24.588 3 17 13 0.65 0.00 0.00 0.00 - no geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 25.4 Open pose
T13 — T13 1 poses · report selection_import_t13
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
76 3.748428789619905 -0.936356 -29.5936 8 20 16 0.84 0.44 0.43 0.43 - no geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 26.2 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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