FAIRMol

KB_HAT_151

ID 182

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

SMILES: COc1cc(F)c2ncc(F)c(CC[N@@H+]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCS5)[C@@H](O)C3)c2c1

Formula: C24H28F2N4O3S+2 | MW: 490.5760000000003

LogP: 0.6828000000000006 | TPSA: 85.52000000000001

HBA/HBD: 6/3 | RotB: 7

InChIKey: HDSSXCIKOBBRBP-SFTDATJTSA-P

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 ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic

Functional group

Alcohol Fluorine ×2 Aryl ether ×2 Sulfide Ether ×2

Ring system

Benzene Pyridine ×2 Quinoline Piperidine Pipecolinyl ring

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.831035-
DOCK_BASE_INTER_RANK-0.746990-
DOCK_BASE_INTER_RANK-0.787080-
DOCK_BASE_INTER_RANK-0.659476-
DOCK_BASE_INTER_RANK-0.663106-
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_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.425044-
DOCK_FINAL_RANK2.293991-
DOCK_FINAL_RANK4.139013-
DOCK_FINAL_RANK3.530922-
DOCK_FINAL_RANK3.250044-
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:ALA101-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4731-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL311-
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_MAX_CLASH_OVERLAP0.656558-
DOCK_MAX_CLASH_OVERLAP0.656684-
DOCK_MAX_CLASH_OVERLAP0.656605-
DOCK_MAX_CLASH_OVERLAP0.653537-
DOCK_MAX_CLASH_OVERLAP0.653584-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.347077-
DOCK_PRE_RANK2.220477-
DOCK_PRE_RANK4.038347-
DOCK_PRE_RANK3.484544-
DOCK_PRE_RANK3.216318-
DOCK_PRIMARY_POSE_ID137-
DOCK_PRIMARY_POSE_ID5513-
DOCK_PRIMARY_POSE_ID8948-
DOCK_PRIMARY_POSE_ID10961-
DOCK_PRIMARY_POSE_ID13013-
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_t09-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG337;A:ASN20;A:ASP243;A:ASP385;A:GLU384;A:LEU25;A:LEU382;A:PHE284;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA363;A:ARG287;A:ARG361;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ARG472;A:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397;A:THR473-
DOCK_SCAFFOLDc1ccc2c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)ccnc2c1-
DOCK_SCAFFOLDc1ccc2c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)ccnc2c1-
DOCK_SCAFFOLDc1ccc2c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)ccnc2c1-
DOCK_SCAFFOLDc1ccc2c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)ccnc2c1-
DOCK_SCAFFOLDc1ccc2c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)ccnc2c1-
DOCK_SCORE-24.958600-
DOCK_SCORE-23.021800-
DOCK_SCORE-24.095000-
DOCK_SCORE-18.035500-
DOCK_SCORE-20.223600-
DOCK_SCORE_INTER-28.255200-
DOCK_SCORE_INTER-25.397700-
DOCK_SCORE_INTER-26.760700-
DOCK_SCORE_INTER-22.422200-
DOCK_SCORE_INTER-22.545600-
DOCK_SCORE_INTER_KCAL-6.748641-
DOCK_SCORE_INTER_KCAL-6.066139-
DOCK_SCORE_INTER_KCAL-6.391686-
DOCK_SCORE_INTER_KCAL-5.355453-
DOCK_SCORE_INTER_KCAL-5.384926-
DOCK_SCORE_INTER_NORM-0.831035-
DOCK_SCORE_INTER_NORM-0.746990-
DOCK_SCORE_INTER_NORM-0.787080-
DOCK_SCORE_INTER_NORM-0.659476-
DOCK_SCORE_INTER_NORM-0.663106-
DOCK_SCORE_INTRA3.296620-
DOCK_SCORE_INTRA2.375860-
DOCK_SCORE_INTRA2.665730-
DOCK_SCORE_INTRA4.385300-
DOCK_SCORE_INTRA1.775360-
DOCK_SCORE_INTRA_KCAL0.787385-
DOCK_SCORE_INTRA_KCAL0.567465-
DOCK_SCORE_INTRA_KCAL0.636699-
DOCK_SCORE_INTRA_KCAL1.047411-
DOCK_SCORE_INTRA_KCAL0.424038-
DOCK_SCORE_INTRA_NORM0.096960-
DOCK_SCORE_INTRA_NORM0.069878-
DOCK_SCORE_INTRA_NORM0.078404-
DOCK_SCORE_INTRA_NORM0.128979-
DOCK_SCORE_INTRA_NORM0.052217-
DOCK_SCORE_KCAL-5.961262-
DOCK_SCORE_KCAL-5.498665-
DOCK_SCORE_KCAL-5.754994-
DOCK_SCORE_KCAL-4.307707-
DOCK_SCORE_KCAL-4.830326-
DOCK_SCORE_NORM-0.734076-
DOCK_SCORE_NORM-0.677112-
DOCK_SCORE_NORM-0.708676-
DOCK_SCORE_NORM-0.530457-
DOCK_SCORE_NORM-0.594811-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.001350-
DOCK_SCORE_RESTR0.546684-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000040-
DOCK_SCORE_RESTR_NORM0.016079-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H28F2N4O3S+2-
DOCK_SOURCE_FORMULAC24H28F2N4O3S+2-
DOCK_SOURCE_FORMULAC24H28F2N4O3S+2-
DOCK_SOURCE_FORMULAC24H28F2N4O3S+2-
DOCK_SOURCE_FORMULAC24H28F2N4O3S+2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP0.682800-
DOCK_SOURCE_LOGP0.682800-
DOCK_SOURCE_LOGP0.682800-
DOCK_SOURCE_LOGP0.682800-
DOCK_SOURCE_LOGP0.682800-
DOCK_SOURCE_MW490.576000-
DOCK_SOURCE_MW490.576000-
DOCK_SOURCE_MW490.576000-
DOCK_SOURCE_MW490.576000-
DOCK_SOURCE_MW490.576000-
DOCK_SOURCE_NAMEKB_HAT_151-
DOCK_SOURCE_NAMEKB_HAT_151-
DOCK_SOURCE_NAMEKB_HAT_151-
DOCK_SOURCE_NAMEKB_HAT_151-
DOCK_SOURCE_NAMEKB_HAT_151-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA85.520000-
DOCK_SOURCE_TPSA85.520000-
DOCK_SOURCE_TPSA85.520000-
DOCK_SOURCE_TPSA85.520000-
DOCK_SOURCE_TPSA85.520000-
DOCK_STRAIN_DELTA47.137974-
DOCK_STRAIN_DELTA45.302993-
DOCK_STRAIN_DELTA56.054693-
DOCK_STRAIN_DELTA32.962955-
DOCK_STRAIN_DELTA25.925572-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT09-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT20-
EXACT_MASS490.18392103618Da
FORMULAC24H28F2N4O3S+2-
HBA6-
HBD3-
LOGP0.6828000000000006-
MOL_WEIGHT490.5760000000003g/mol
QED_SCORE0.4519533852157367-
ROTATABLE_BONDS7-
TPSA85.52000000000001A^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
T01 T01 selection_import_t01 1
native pose available
 1.4250442280306628 -24.9586 17 0.81 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.2939910034529745 -23.0218 16 0.76 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.2500437522289114 -20.2236 8 1.00 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.530922444984885 -18.0355 8 0.67 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.13901343086955 -24.095 10 0.67 - Best 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
137 1.4250442280306628 -0.831035 -24.9586 5 18 17 0.81 0.00 0.00 0.00 - no geometry warning; 12 clashes; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 47.1 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
95 2.2939910034529745 -0.74699 -23.0218 4 19 16 0.76 0.14 0.17 0.17 - no geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 45.3 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
134 3.2500437522289114 -0.663106 -20.2236 6 13 8 1.00 0.50 1.00 1.00 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 25.9 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
118 3.530922444984885 -0.659476 -18.0355 4 21 8 0.67 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 33.0 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
140 4.13901343086955 -0.78708 -24.095 6 14 10 0.67 0.17 0.40 0.40 - no geometry warning; 13 clashes; 2 protein clashes; high strain Δ 56.1 Open pose
Loading PharmaFP-250 analysis…

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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