Ligand profile

ZINC2648654

Virtual-screening candidate from ZINC.

Bound to: KP13_03495 — Histone deacetylase superfamily protein

Via homolog UniProt F8W4B7 Formula C₁₇H₁₈BrNO
Tanimoto 0.77
Mol. weight 332.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2648654
UniProt (similar protein)
F8W4B7
Tanimoto
0.774
Target protein
KP13_03495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.24 Da
LogP (Crippen) 5.00
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.24
Formula C₁₇H₁₈BrNO

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 29.1
  • −1 ≤ LogP ≤ 5 5.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.2
  • LogP ≤ 5 5.00
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1ccc(NC(=O)c2ccc(Br)cc2)cc1
InChI 
InChI=1S/C17H18BrNO/c1-17(2,3)13-6-10-15(11-7-13)19-16(20)12-4-8-14(18)9-5-12/h4-11H,1-3H3,(H,19,20)
InChIKey 
LPJHMQMLEORJPY-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
CHEMBL4452620
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)