Ligand profile

ZINC2528721

Virtual-screening candidate from ZINC.

Bound to: KP13_03495 — Histone deacetylase superfamily protein

Via homolog UniProt Q70I53 Formula C₁₄H₁₅F₃N₂O
Tanimoto 0.75
Mol. weight 284.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2528721
UniProt (similar protein)
Q70I53
Tanimoto
0.750
Target protein
KP13_03495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.28 Da
LogP (Crippen) 3.80
H-bond donors 1
H-bond acceptors 2
TPSA 45.75 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.43
Formula C₁₄H₁₅F₃N₂O

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 45.8
  • −1 ≤ LogP ≤ 5 3.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.3
  • LogP ≤ 5 3.80
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 45.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCCCCc1nc2ccccc2[nH]1)C(F)(F)F
InChI 
InChI=1S/C14H15F3N2O/c15-14(16,17)12(20)8-2-1-3-9-13-18-10-6-4-5-7-11(10)19-13/h4-7H,1-3,8-9H2,(H,18,19)
InChIKey 
JPFKHCKWTSXIST-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL550625
Homolog
Q70I53

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)