Ligand profile

ZINC146559825

Virtual-screening candidate from ZINC.

Bound to: VK055_4109 — rieske [2Fe-2S] domain protein

Via homolog UniProt Q8GI16 Formula C₁₂H₇Br₂N
Tanimoto 0.61
Mol. weight 325.00 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC146559825
UniProt (similar protein)
Q8GI16
Tanimoto
0.609
Target protein
VK055_4109

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 325.00 Da
LogP (Crippen) 4.85
H-bond donors 1
H-bond acceptors 0
TPSA 15.79 Ų
Rotatable bonds 0
Aromatic rings 3 / 3
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₁₂H₇Br₂N

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 15.8
  • −1 ≤ LogP ≤ 5 4.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 325.0
  • LogP ≤ 5 4.85
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 15.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Brc1cc2[nH]c3ccccc3c2cc1Br
InChI 
InChI=1S/C12H7Br2N/c13-9-5-8-7-3-1-2-4-11(7)15-12(8)6-10(9)14/h1-6,15H
InChIKey 
IBWIWKZZWKIBNP-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
9CA
Homolog
Q8GI16

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_4109.

PDB 7

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)