Ligand profile

ZINC65748372

Virtual-screening candidate from ZINC.

Bound to: KP13_03495 — Histone deacetylase superfamily protein

Via homolog UniProt F8W4B7 Formula C₂₂H₂₄N₂O₂
Tanimoto 0.80
Mol. weight 348.45 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65748372
UniProt (similar protein)
F8W4B7
Tanimoto
0.796
Target protein
KP13_03495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 348.45 Da
LogP (Crippen) 3.99
H-bond donors 2
H-bond acceptors 3
TPSA 54.12 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.23
Formula C₂₂H₂₄N₂O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 54.1
  • −1 ≤ LogP ≤ 5 3.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 348.4
  • LogP ≤ 5 3.99
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 54.1
PAINS Alert

Matches PAINS filter: indol_3yl_alk(461). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
InChI 
InChI=1S/C22H24N2O2/c1-16-19(20-5-3-4-6-21(20)24-16)13-14-23-15-18-9-7-17(8-10-18)11-12-22(25)26-2/h3-12,23-24H,13-15H2,1-2H3/b12-11+
InChIKey 
RPLQUEPXYREGMA-VAWYXSNFSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
LBH
Homolog
F8W4B7

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03495.

PDB 46

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 55

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)