Ligand profile

ZINC34613739

Virtual-screening candidate from ZINC.

Bound to: VK055_5063 — H+ symporter family protein

Via homolog UniProt O15245 Formula C₉H₉BrO₂
Tanimoto 0.65
Mol. weight 229.07 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34613739
UniProt (similar protein)
O15245
Tanimoto
0.647
Target protein
VK055_5063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.07 Da
LogP (Crippen) 2.77
H-bond donors 1
H-bond acceptors 2
TPSA 29.46 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 12
Fraction sp³ C 0.11
Formula C₉H₉BrO₂

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 29.5
  • −1 ≤ LogP ≤ 5 2.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 229.1
  • LogP ≤ 5 2.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 29.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(/C=C/Br)cc1O
InChI 
InChI=1S/C9H9BrO2/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-6,11H,1H3/b5-4+
InChIKey 
INVFXCLNDAHVLR-SNAWJCMRSA-N

Provenance

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

Method
LigQ nearest_k
Query
7BA
Homolog
O15245

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_5063.

ChEMBL 11

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)