Ligand profile

ZINC34211424

Virtual-screening candidate from ZINC.

Bound to: VK055_1359 — NADH dehydrogenase II

Via homolog UniProt Q8I302 Formula C₁₃H₁₉BrO₄
Tanimoto 0.57
Mol. weight 319.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34211424
UniProt (similar protein)
Q8I302
Tanimoto
0.571
Target protein
VK055_1359

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 319.19 Da
LogP (Crippen) 2.51
H-bond donors 0
H-bond acceptors 4
TPSA 36.92 Ų
Rotatable bonds 10
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.54
Formula C₁₃H₁₉BrO₄

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 36.9
  • −1 ≤ LogP ≤ 5 2.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 319.2
  • LogP ≤ 5 2.51
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 36.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOc1ccc(Br)cc1
InChI 
InChI=1S/C13H19BrO4/c1-15-6-7-16-8-9-17-10-11-18-13-4-2-12(14)3-5-13/h2-5H,6-11H2,1H3
InChIKey 
XYMRNKPBIQIHHI-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
TRT
Homolog
Q8I302

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_1359.

PDB 5

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

Ligand PDB entry

ChEMBL 6

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)