Ligand profile

ZINC4521879

Virtual-screening candidate from ZINC.

Bound to: VK055_0600 — respiratory nitrate reductase, gamma subunit

Via homolog UniProt P11350 Formula C₂₁H₃₈O₆
Tanimoto 0.74
Mol. weight 386.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4521879
UniProt (similar protein)
P11350
Tanimoto
0.743
Target protein
VK055_0600

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 386.53 Da
LogP (Crippen) 4.73
H-bond donors 0
H-bond acceptors 6
TPSA 78.90 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.86
Formula C₂₁H₃₈O₆

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 78.9
  • −1 ≤ LogP ≤ 5 4.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 386.5
  • LogP ≤ 5 4.73
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 78.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
InChI 
InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
InChIKey 
MAYCICSNZYXLHB-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
3PH
Homolog
P11350

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_0600.

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)