FAIRMol

KB_HAT_110

ID 2633

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

SMILES: COc1ccc(Nc2nc(N[C@H]3CC[C@H](O)CC3)ncc2Br)c(C(N)=O)c1

Formula: C18H22BrN5O3 | MW: 436.3100000000003

LogP: 2.8056 | TPSA: 122.38999999999999

HBA/HBD: 7/4 | RotB: 6

InChIKey: CNZJLXDYTRALHL-XYPYZODXSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Primary amine Secondary amine ×2 Alcohol Bromine Aryl ether Ether

Ring system

Benzene Pyrimidine Cyclohexane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.937167-
DOCK_BASE_INTER_RANK-0.944906-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK1.683461-
DOCK_FINAL_RANK2.863260-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.681072-
DOCK_MAX_CLASH_OVERLAP0.681083-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.782120-
DOCK_PRE_RANK1.647849-
DOCK_PRIMARY_POSE_ID6148-
DOCK_PRIMARY_POSE_ID3483-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t06-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:ASP44;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLY161;A:ILE160;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_SCAFFOLDc1ccc(Nc2ccnc(NC3CCCCC3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2ccnc(NC3CCCCC3)n2)cc1-
DOCK_SCORE-20.020200-
DOCK_SCORE-21.706900-
DOCK_SCORE_INTER-25.303500-
DOCK_SCORE_INTER-25.512500-
DOCK_SCORE_INTER_KCAL-6.093559-
DOCK_SCORE_INTER_KCAL-6.043640-
DOCK_SCORE_INTER_NORM-0.937167-
DOCK_SCORE_INTER_NORM-0.944906-
DOCK_SCORE_INTRA3.805580-
DOCK_SCORE_INTRA4.549740-
DOCK_SCORE_INTRA_KCAL0.908948-
DOCK_SCORE_INTRA_KCAL1.086687-
DOCK_SCORE_INTRA_NORM0.168509-
DOCK_SCORE_INTRA_NORM0.140948-
DOCK_SCORE_KCAL-5.184606-
DOCK_SCORE_KCAL-4.781745-
DOCK_SCORE_NORM-0.741490-
DOCK_SCORE_NORM-0.803959-
DOCK_SCORE_RESTR0.733556-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.027169-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H22BrN5O3-
DOCK_SOURCE_FORMULAC18H22BrN5O3-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP2.805600-
DOCK_SOURCE_LOGP2.805600-
DOCK_SOURCE_MW436.310000-
DOCK_SOURCE_MW436.310000-
DOCK_SOURCE_NAMEKB_HAT_110-
DOCK_SOURCE_NAMEKB_HAT_110-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA122.390000-
DOCK_SOURCE_TPSA122.390000-
DOCK_STRAIN_DELTA48.424501-
DOCK_STRAIN_DELTA27.064960-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT10-
EXACT_MASS435.09060166399996Da
FORMULAC18H22BrN5O3-
HBA7-
HBD4-
LOGP2.8056-
MOL_WEIGHT436.3100000000003g/mol
QED_SCORE0.5493559047829216-
ROTATABLE_BONDS6-
TPSA122.38999999999999A^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
T10 T10 selection_import_t10 1
native pose available
 1.6834613859159464 -21.7069 16 0.94 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.8632596488798256 -20.0202 17 0.81 - Best 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
52 1.6834613859159464 -0.944906 -21.7069 11 18 16 0.94 0.46 0.45 0.64 - no geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 27.1 Open pose
T06 — T06 1 poses · report selection_import_t06
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
97 2.8632596488798256 -0.937167 -20.0202 6 20 17 0.81 0.00 0.00 0.25 - no geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 48.4 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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