FAIRMol

KB_HAT_8

ID 3039

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: O=c1ccc2ccc(F)c3c2n1C[C@H]3C[NH+]1CCN(C[C@H](O)c2cc3c(cn2)OCS3)CC1

Formula: C24H26FN4O3S+ | MW: 469.5620000000003

LogP: 1.0089 | TPSA: 72.03

HBA/HBD: 6/2 | RotB: 5

InChIKey: SNTLNXLEMNIQBQ-APWZRJJASA-O

Recognized patterns

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

Bio motif

H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic P-gp efflux flag

Functional group

Alcohol Tertiary amine Fluorine Aryl ether Sulfide Ether

Ring system

Benzene Pyridine ×2 Quinoline Piperazine Hexahydropyrimidine Tetrahydropyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.994563-
DOCK_BASE_INTER_RANK-0.771575-
DOCK_BASE_INTER_RANK-0.806220-
DOCK_BASE_INTER_RANK-0.821569-
DOCK_BASE_INTER_RANK-0.967908-
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_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK1.015324-
DOCK_FINAL_RANK2.682446-
DOCK_FINAL_RANK4.663115-
DOCK_FINAL_RANK3.801333-
DOCK_FINAL_RANK2.150799-
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_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:ALA1581-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::D:HIS2671-
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_OVERLAP0.656373-
DOCK_MAX_CLASH_OVERLAP0.656537-
DOCK_MAX_CLASH_OVERLAP0.656395-
DOCK_MAX_CLASH_OVERLAP0.656348-
DOCK_MAX_CLASH_OVERLAP0.656383-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.992039-
DOCK_PRE_RANK2.646201-
DOCK_PRE_RANK4.626781-
DOCK_PRE_RANK3.757806-
DOCK_PRE_RANK2.113326-
DOCK_PRIMARY_POSE_ID4853-
DOCK_PRIMARY_POSE_ID6139-
DOCK_PRIMARY_POSE_ID6861-
DOCK_PRIMARY_POSE_ID13638-
DOCK_PRIMARY_POSE_ID14298-
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_t08-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA40;A:ALA70;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU43;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CCN(CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3CN1CC[NH+](CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CCN(CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CCN(CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CCN(CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCORE-31.446900-
DOCK_SCORE-18.346300-
DOCK_SCORE-24.921900-
DOCK_SCORE-23.795900-
DOCK_SCORE-31.015200-
DOCK_SCORE_INTER-32.820600-
DOCK_SCORE_INTER-25.462000-
DOCK_SCORE_INTER-26.605300-
DOCK_SCORE_INTER-27.111800-
DOCK_SCORE_INTER-31.941000-
DOCK_SCORE_INTER_KCAL-7.839069-
DOCK_SCORE_INTER_KCAL-6.081497-
DOCK_SCORE_INTER_KCAL-6.354569-
DOCK_SCORE_INTER_KCAL-6.475545-
DOCK_SCORE_INTER_KCAL-7.628980-
DOCK_SCORE_INTER_NORM-0.994563-
DOCK_SCORE_INTER_NORM-0.771575-
DOCK_SCORE_INTER_NORM-0.806220-
DOCK_SCORE_INTER_NORM-0.821569-
DOCK_SCORE_INTER_NORM-0.967908-
DOCK_SCORE_INTRA1.373640-
DOCK_SCORE_INTRA7.115680-
DOCK_SCORE_INTRA1.683370-
DOCK_SCORE_INTRA3.315900-
DOCK_SCORE_INTRA0.925756-
DOCK_SCORE_INTRA_KCAL0.328088-
DOCK_SCORE_INTRA_KCAL1.699552-
DOCK_SCORE_INTRA_KCAL0.402066-
DOCK_SCORE_INTRA_KCAL0.791989-
DOCK_SCORE_INTRA_KCAL0.221113-
DOCK_SCORE_INTRA_NORM0.041625-
DOCK_SCORE_INTRA_NORM0.215627-
DOCK_SCORE_INTRA_NORM0.051011-
DOCK_SCORE_INTRA_NORM0.100482-
DOCK_SCORE_INTRA_NORM0.028053-
DOCK_SCORE_KCAL-7.510966-
DOCK_SCORE_KCAL-4.381940-
DOCK_SCORE_KCAL-5.952496-
DOCK_SCORE_KCAL-5.683556-
DOCK_SCORE_KCAL-7.407856-
DOCK_SCORE_NORM-0.952938-
DOCK_SCORE_NORM-0.555948-
DOCK_SCORE_NORM-0.755209-
DOCK_SCORE_NORM-0.721087-
DOCK_SCORE_NORM-0.939855-
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_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_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_SOURCE_FILET08_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_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H26FN4O3S+-
DOCK_SOURCE_FORMULAC24H26FN4O3S+-
DOCK_SOURCE_FORMULAC24H26FN4O3S+-
DOCK_SOURCE_FORMULAC24H26FN4O3S+-
DOCK_SOURCE_FORMULAC24H26FN4O3S+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
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_LOGP1.008900-
DOCK_SOURCE_LOGP1.008900-
DOCK_SOURCE_LOGP1.008900-
DOCK_SOURCE_LOGP1.008900-
DOCK_SOURCE_LOGP1.008900-
DOCK_SOURCE_MW469.562000-
DOCK_SOURCE_MW469.562000-
DOCK_SOURCE_MW469.562000-
DOCK_SOURCE_MW469.562000-
DOCK_SOURCE_MW469.562000-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA72.030000-
DOCK_SOURCE_TPSA72.030000-
DOCK_SOURCE_TPSA72.030000-
DOCK_SOURCE_TPSA72.030000-
DOCK_SOURCE_TPSA72.030000-
DOCK_STRAIN_DELTA18.697073-
DOCK_STRAIN_DELTA27.438806-
DOCK_STRAIN_DELTA27.490767-
DOCK_STRAIN_DELTA31.484130-
DOCK_STRAIN_DELTA28.151947-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS469.17041633209004Da
FORMULAC24H26FN4O3S+-
HBA6-
HBD2-
LOGP1.0089-
MOL_WEIGHT469.5620000000003g/mol
QED_SCORE0.5813862124376721-
ROTATABLE_BONDS5-
TPSA72.03A^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
 1.01532434714026 -31.4469 14 0.74 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.150798647199417 -31.0152 16 0.76 - Best pose
T10 T10 selection_import_t10 1
native pose available
 2.682446483651664 -18.3463 12 0.71 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.801332590782924 -23.7959 12 0.86 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.663114712740888 -24.9219 14 0.78 - 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
112 1.01532434714026 -0.994563 -31.4469 6 18 14 0.74 0.17 0.20 0.40 - no geometry warning; 11 clashes; 4 protein contact clashes 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
60 2.150798647199417 -0.967908 -31.0152 11 24 16 0.76 0.27 0.36 0.45 - no geometry warning; 12 clashes; 11 protein contact clashes; moderate strain Δ 28.2 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
43 2.682446483651664 -0.771575 -18.3463 8 12 12 0.71 0.54 0.45 0.45 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 27.4 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
80 3.801332590782924 -0.821569 -23.7959 9 15 12 0.86 0.33 0.33 0.38 - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.5 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
87 4.663114712740888 -0.80622 -24.9219 6 15 14 0.78 0.40 0.40 0.50 - no geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 27.5 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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