FAIRMol

KB_HAT_132

ID 906

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: OC[C@@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1)c1ccccc1

Formula: C26H28FN6O+ | MW: 459.5490000000002

LogP: 3.1900000000000004 | TPSA: 92.47

HBA/HBD: 5/3 | RotB: 7

InChIKey: PDWKVIUQMFGOPE-HSZRJFAPSA-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

ATP mimic pyrimidine H-bond acceptor N ×4 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine Alcohol Fluorine

Ring system

Benzene ×2 Pyrimidine Pipecolinyl ring

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.838940-
DOCK_BASE_INTER_RANK-0.655069-
DOCK_BASE_INTER_RANK-0.772708-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK3.532986-
DOCK_FINAL_RANK3.971567-
DOCK_FINAL_RANK2.201961-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL421-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.679598-
DOCK_MAX_CLASH_OVERLAP0.679577-
DOCK_MAX_CLASH_OVERLAP0.679534-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.918997-
DOCK_PRE_RANK3.494799-
DOCK_PRE_RANK2.118983-
DOCK_PRIMARY_POSE_ID802-
DOCK_PRIMARY_POSE_ID13648-
DOCK_PRIMARY_POSE_ID8947-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG242;A:ARG337;A:ARG50;A:ASN20;A:ASP243;A:ASP385;A:ASP44;A:ASP47;A:GLU384;A:LYS51;A:PHE284;A:SER282;A:THR21;A:THR241;A:THR285;A:VAL42-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:TYR94;B:ARG113;B:GLY70;B:HIS11;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(CNc2nccc(-c3c(-c4ccccc4)ncn3C3CC[NH2+]CC3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CNc2nccc(-c3c(-c4ccccc4)ncn3C3CC[NH2+]CC3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CNc2nccc(-c3c(-c4ccccc4)ncn3C3CC[NH2+]CC3)n2)cc1-
DOCK_SCORE-23.149400-
DOCK_SCORE-23.127700-
DOCK_SCORE-23.311600-
DOCK_SCORE_INTER-26.272100-
DOCK_SCORE_INTER-22.272400-
DOCK_SCORE_INTER-28.524000-
DOCK_SCORE_INTER_KCAL-6.812843-
DOCK_SCORE_INTER_KCAL-5.319674-
DOCK_SCORE_INTER_KCAL-6.274986-
DOCK_SCORE_INTER_NORM-0.655069-
DOCK_SCORE_INTER_NORM-0.838940-
DOCK_SCORE_INTER_NORM-0.772708-
DOCK_SCORE_INTRA5.396250-
DOCK_SCORE_INTRA-1.045590-
DOCK_SCORE_INTRA3.122630-
DOCK_SCORE_INTRA_KCAL0.745828-
DOCK_SCORE_INTRA_KCAL1.288873-
DOCK_SCORE_INTRA_KCAL-0.249735-
DOCK_SCORE_INTRA_NORM0.158713-
DOCK_SCORE_INTRA_NORM-0.030753-
DOCK_SCORE_INTRA_NORM0.091842-
DOCK_SCORE_KCAL-5.567882-
DOCK_SCORE_KCAL-5.529142-
DOCK_SCORE_KCAL-5.523959-
DOCK_SCORE_NORM-0.680866-
DOCK_SCORE_NORM-0.680227-
DOCK_SCORE_NORM-0.685635-
DOCK_SCORE_RESTR0.006340-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000186-
DOCK_SCORE_RESTR_NORM0.000000-
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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H28FN6O+-
DOCK_SOURCE_FORMULAC26H28FN6O+-
DOCK_SOURCE_FORMULAC26H28FN6O+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
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_LOGP3.190000-
DOCK_SOURCE_LOGP3.190000-
DOCK_SOURCE_LOGP3.190000-
DOCK_SOURCE_MW459.549000-
DOCK_SOURCE_MW459.549000-
DOCK_SOURCE_MW459.549000-
DOCK_SOURCE_NAMEKB_HAT_132-
DOCK_SOURCE_NAMEKB_HAT_132-
DOCK_SOURCE_NAMEKB_HAT_132-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA92.470000-
DOCK_SOURCE_TPSA92.470000-
DOCK_SOURCE_TPSA92.470000-
DOCK_STRAIN_DELTA36.019107-
DOCK_STRAIN_DELTA49.162825-
DOCK_STRAIN_DELTA28.561129-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT14-
DOCK_TARGETT21-
DOCK_TARGETT02-
EXACT_MASS459.23031415609006Da
FORMULAC26H28FN6O+-
HBA5-
HBD3-
LOGP3.1900000000000004-
MOL_WEIGHT459.5490000000002g/mol
QED_SCORE0.39481258520549833-
ROTATABLE_BONDS7-
TPSA92.47A^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
T02 T02 selection_import_t02 1
native pose available
 2.2019605002109395 -23.1277 15 0.71 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.5329860649584575 -23.3116 8 0.53 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.971567352851102 -23.1494 9 0.64 - Best pose
T02 — T02 1 poses · report selection_import_t02
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
124 2.2019605002109395 -0.83894 -23.1277 6 17 15 0.71 0.40 0.40 0.40 - no geometry warning; 15 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 49.2 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
139 3.5329860649584575 -0.655069 -23.3116 5 18 8 0.53 0.00 0.00 0.00 - no geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 28.6 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
90 3.971567352851102 -0.772708 -23.1494 8 11 9 0.64 0.25 0.22 0.25 - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 36.0 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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