Ligand profile

ZINC27646150

Virtual-screening candidate from ZINC.

Bound to: VK055_0238 — nitrate reductase, alpha subunit

Via homolog UniProt P09152 Formula C₁₄H₂₆O₅
Tanimoto 0.62
Mol. weight 274.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC27646150
UniProt (similar protein)
P09152
Tanimoto
0.625
Target protein
VK055_0238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.36 Da
LogP (Crippen) 2.20
H-bond donors 1
H-bond acceptors 5
TPSA 72.83 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.86
Formula C₁₄H₂₆O₅

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 72.8
  • −1 ≤ LogP ≤ 5 2.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 274.4
  • LogP ≤ 5 2.20
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 72.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC(=O)OC[C@H](CO)OC(=O)CCCC
InChI 
InChI=1S/C14H26O5/c1-3-5-7-9-13(16)18-11-12(10-15)19-14(17)8-6-4-2/h12,15H,3-11H2,1-2H3/t12-/m0/s1
InChIKey 
GTHCVNFTKWFKCY-LBPRGKRZSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
3PH
Homolog
P09152

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_0238.

PDB 13

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)