Ligand profile

ZINC967435

Virtual-screening candidate from ZINC.

Bound to: VK055_1464 — putative 2Fe-2S cluster-containing protein

Via homolog UniProt A2TC87 Formula C₁₂H₉Br
Tanimoto 0.60
Mol. weight 233.11 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC967435
UniProt (similar protein)
A2TC87
Tanimoto
0.600
Target protein
VK055_1464

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 233.11 Da
LogP (Crippen) 4.12
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 13
Fraction sp³ C 0.00
Formula C₁₂H₉Br

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 0.0
  • −1 ≤ LogP ≤ 5 4.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 233.1
  • LogP ≤ 5 4.12
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Brc1ccc(-c2ccccc2)cc1
InChI 
InChI=1S/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKey 
PKJBWOWQJHHAHG-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
BNL
Homolog
A2TC87

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_1464.

PDB 8

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)