Ligand profile

ZINC2984023

Virtual-screening candidate from ZINC.

Bound to: VK055_1359 — NADH dehydrogenase II

Via homolog UniProt Q8I302 Formula C₂₁H₂₈O₄
Tanimoto 0.58
Mol. weight 344.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2984023
UniProt (similar protein)
Q8I302
Tanimoto
0.583
Target protein
VK055_1359

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.45 Da
LogP (Crippen) 4.47
H-bond donors 0
H-bond acceptors 4
TPSA 36.92 Ų
Rotatable bonds 9
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.43
Formula C₂₁H₂₈O₄

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 4.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 344.5
  • LogP ≤ 5 4.47
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 36.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(OCCOCCOc2ccc(C(C)(C)C)cc2)cc1
InChI 
InChI=1S/C21H28O4/c1-21(2,3)17-5-7-19(8-6-17)24-15-13-23-14-16-25-20-11-9-18(22-4)10-12-20/h5-12H,13-16H2,1-4H3
InChIKey 
MOYKQSLQEPQMSN-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)