FAIRMol

Z27739534

ID 451

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

SMILES: O=C(/C=C\c1cccc(F)c1)Nc1ccc(S(=O)(=O)/N=c2/nccc[nH]2)cc1

Formula: C19H15FN4O3S | MW: 398.41900000000004

LogP: 2.4903000000000004 | TPSA: 104.28

HBA/HBD: 4/2 | RotB: 5

InChIKey: CHKCAWZPBMIZKA-YHYXMXQVSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

Acrylamide Michael acceptor ATP mimic pyrimidine Chalcone Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×2 Gatekeeper aromatic ×2 Michael acceptor (extended) Metal chelator

Functional group

Carbonyl Amide Secondary amine Fluorine Enone Alkene

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.916314-
DOCK_BASE_INTER_RANK-0.911602-
DOCK_BASE_INTER_RANK-0.909128-
DOCK_BASE_INTER_RANK-1.034410-
DOCK_BASE_INTER_RANK-0.734575-
DOCK_BASE_INTER_RANK-0.729748-
DOCK_BASE_INTER_RANK-1.129970-
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_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.630093-
DOCK_FINAL_RANK0.679074-
DOCK_FINAL_RANK3.079440-
DOCK_FINAL_RANK1.746270-
DOCK_FINAL_RANK4.077086-
DOCK_FINAL_RANK3.086615-
DOCK_FINAL_RANK4.827897-
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:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
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_OVERLAP0.634282-
DOCK_MAX_CLASH_OVERLAP0.646068-
DOCK_MAX_CLASH_OVERLAP0.679348-
DOCK_MAX_CLASH_OVERLAP0.651333-
DOCK_MAX_CLASH_OVERLAP0.651476-
DOCK_MAX_CLASH_OVERLAP0.626238-
DOCK_MAX_CLASH_OVERLAP0.679325-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.576603-
DOCK_PRE_RANK0.633342-
DOCK_PRE_RANK3.035146-
DOCK_PRE_RANK1.719989-
DOCK_PRE_RANK4.042992-
DOCK_PRE_RANK3.030022-
DOCK_PRE_RANK4.778093-
DOCK_PRIMARY_POSE_ID516-
DOCK_PRIMARY_POSE_ID2502-
DOCK_PRIMARY_POSE_ID7232-
DOCK_PRIMARY_POSE_ID7904-
DOCK_PRIMARY_POSE_ID12014-
DOCK_PRIMARY_POSE_ID13355-
DOCK_PRIMARY_POSE_ID14704-
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_t04-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL237;D:ARG287-
DOCK_RESIDUE_CONTACTSA:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ASN41;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LEU39;A:LYS127;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)Nc1ccc(S(=O)(=O)N=c2nccc[nH]2)cc1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)Nc1ccc(S(=O)(=O)N=c2nccc[nH]2)cc1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)Nc1ccc(S(=O)(=O)N=c2nccc[nH]2)cc1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1-
DOCK_SCORE-25.180900-
DOCK_SCORE-25.289200-
DOCK_SCORE-22.210700-
DOCK_SCORE-26.814500-
DOCK_SCORE-17.309100-
DOCK_SCORE-18.303900-
DOCK_SCORE-28.195600-
DOCK_SCORE_INTER-25.656800-
DOCK_SCORE_INTER-25.524800-
DOCK_SCORE_INTER-25.455600-
DOCK_SCORE_INTER-28.963600-
DOCK_SCORE_INTER-20.568100-
DOCK_SCORE_INTER-20.432900-
DOCK_SCORE_INTER-31.639200-
DOCK_SCORE_INTER_KCAL-6.128024-
DOCK_SCORE_INTER_KCAL-6.096496-
DOCK_SCORE_INTER_KCAL-6.079968-
DOCK_SCORE_INTER_KCAL-6.917840-
DOCK_SCORE_INTER_KCAL-4.912608-
DOCK_SCORE_INTER_KCAL-4.880316-
DOCK_SCORE_INTER_KCAL-7.556896-
DOCK_SCORE_INTER_NORM-0.916314-
DOCK_SCORE_INTER_NORM-0.911602-
DOCK_SCORE_INTER_NORM-0.909128-
DOCK_SCORE_INTER_NORM-1.034410-
DOCK_SCORE_INTER_NORM-0.734575-
DOCK_SCORE_INTER_NORM-0.729748-
DOCK_SCORE_INTER_NORM-1.129970-
DOCK_SCORE_INTRA0.475861-
DOCK_SCORE_INTRA0.235654-
DOCK_SCORE_INTRA3.244910-
DOCK_SCORE_INTRA2.149040-
DOCK_SCORE_INTRA3.259030-
DOCK_SCORE_INTRA2.129010-
DOCK_SCORE_INTRA3.443560-
DOCK_SCORE_INTRA_KCAL0.113657-
DOCK_SCORE_INTRA_KCAL0.056285-
DOCK_SCORE_INTRA_KCAL0.775034-
DOCK_SCORE_INTRA_KCAL0.513290-
DOCK_SCORE_INTRA_KCAL0.778406-
DOCK_SCORE_INTRA_KCAL0.508506-
DOCK_SCORE_INTRA_KCAL0.822481-
DOCK_SCORE_INTRA_NORM0.016995-
DOCK_SCORE_INTRA_NORM0.008416-
DOCK_SCORE_INTRA_NORM0.115890-
DOCK_SCORE_INTRA_NORM0.076751-
DOCK_SCORE_INTRA_NORM0.116394-
DOCK_SCORE_INTRA_NORM0.076036-
DOCK_SCORE_INTRA_NORM0.122984-
DOCK_SCORE_KCAL-6.014357-
DOCK_SCORE_KCAL-6.040224-
DOCK_SCORE_KCAL-5.304937-
DOCK_SCORE_KCAL-6.404536-
DOCK_SCORE_KCAL-4.134209-
DOCK_SCORE_KCAL-4.371813-
DOCK_SCORE_KCAL-6.734406-
DOCK_SCORE_NORM-0.899319-
DOCK_SCORE_NORM-0.903185-
DOCK_SCORE_NORM-0.793238-
DOCK_SCORE_NORM-0.957662-
DOCK_SCORE_NORM-0.618181-
DOCK_SCORE_NORM-0.653712-
DOCK_SCORE_NORM-1.006990-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_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_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H15FN4O3S-
DOCK_SOURCE_FORMULAC19H15FN4O3S-
DOCK_SOURCE_FORMULAC19H15FN4O3S-
DOCK_SOURCE_FORMULAC19H15FN4O3S-
DOCK_SOURCE_FORMULAC19H15FN4O3S-
DOCK_SOURCE_FORMULAC19H15FN4O3S-
DOCK_SOURCE_FORMULAC19H15FN4O3S-
DOCK_SOURCE_HBA4.000000-
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_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_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP2.490300-
DOCK_SOURCE_LOGP2.490300-
DOCK_SOURCE_LOGP3.068400-
DOCK_SOURCE_LOGP3.068400-
DOCK_SOURCE_LOGP3.068400-
DOCK_SOURCE_LOGP2.490300-
DOCK_SOURCE_LOGP3.068400-
DOCK_SOURCE_MW398.419000-
DOCK_SOURCE_MW398.419000-
DOCK_SOURCE_MW398.419000-
DOCK_SOURCE_MW398.419000-
DOCK_SOURCE_MW398.419000-
DOCK_SOURCE_MW398.419000-
DOCK_SOURCE_MW398.419000-
DOCK_SOURCE_NAMEZ27739534-
DOCK_SOURCE_NAMEZ27739534-
DOCK_SOURCE_NAMEZ27739534-
DOCK_SOURCE_NAMEZ27739534-
DOCK_SOURCE_NAMEZ27739534-
DOCK_SOURCE_NAMEZ27739534-
DOCK_SOURCE_NAMEZ27739534-
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_TPSA104.280000-
DOCK_SOURCE_TPSA104.280000-
DOCK_SOURCE_TPSA101.050000-
DOCK_SOURCE_TPSA101.050000-
DOCK_SOURCE_TPSA101.050000-
DOCK_SOURCE_TPSA104.280000-
DOCK_SOURCE_TPSA101.050000-
DOCK_STRAIN_DELTA36.457554-
DOCK_STRAIN_DELTA32.632121-
DOCK_STRAIN_DELTA31.886787-
DOCK_STRAIN_DELTA20.969850-
DOCK_STRAIN_DELTA26.151299-
DOCK_STRAIN_DELTA37.910880-
DOCK_STRAIN_DELTA34.677510-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT04-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS398.0848895600001Da
FORMULAC19H15FN4O3S-
HBA4-
HBD2-
LOGP2.4903000000000004-
MOL_WEIGHT398.41900000000004g/mol
QED_SCORE0.6444424911517097-
ROTATABLE_BONDS5-
TPSA104.28A^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
T04 T04 selection_import_t04 1
native pose available
 0.6790737657746724 -25.2892 11 0.58 - Best pose
T12 T12 selection_import_t12 1
native pose available
 1.746269942367543 -26.8145 13 0.81 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.630093248716066 -25.1809 15 0.71 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.07943976914161 -22.2107 14 0.78 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.08661500064407 -18.3039 6 0.75 - Best pose
T18 T18 selection_import_t18 1
native pose available
 4.077086454438532 -17.3091 8 0.62 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.827896625512019 -28.1956 15 0.71 - Best pose
T04 — T04 1 poses · report selection_import_t04
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
469 0.6790737657746724 -0.911602 -25.2892 2 12 11 0.58 0.00 0.00 0.00 - no geometry warning; 13 clashes; 1 protein contact clash; 1 cofactor-context clash; high strain Δ 32.6 Open pose
T12 — T12 1 poses · report selection_import_t12
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
452 1.746269942367543 -1.03441 -26.8145 12 16 13 0.81 0.58 0.50 0.50 - no geometry warning; 10 clashes; 10 protein contact clashes; moderate strain Δ 21.0 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
516 2.630093248716066 -0.916314 -25.1809 4 16 15 0.71 0.00 0.00 0.00 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 36.5 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
458 3.07943976914161 -0.909128 -22.2107 4 15 14 0.78 0.80 0.80 0.75 - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 31.9 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
476 3.08661500064407 -0.729748 -18.3039 6 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 37.9 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
493 4.077086454438532 -0.734575 -17.3091 2 13 8 0.62 - - - - no geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 26.2 Open pose
T22 — T22 1 poses · report selection_import_t22
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
466 4.827896625512019 -1.12997 -28.1956 13 16 15 0.71 0.47 0.45 0.55 - no geometry warning; 12 clashes; 3 protein clashes; high strain Δ 34.7 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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