Ligand profile

ZINC79016474

Virtual-screening candidate from ZINC.

Bound to: VK055_2798 — tRNA- family protein

Via homolog UniProt A0A179QS89 Formula C₁₆H₃₂O₉
Tanimoto 0.58
Mol. weight 368.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC79016474
UniProt (similar protein)
A0A179QS89
Tanimoto
0.579
Target protein
VK055_2798

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 368.42 Da
LogP (Crippen) 0.21
H-bond donors 1
H-bond acceptors 8
TPSA 101.91 Ų
Rotatable bonds 21
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.94
Formula C₁₆H₃₂O₉

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 101.9
  • −1 ≤ LogP ≤ 5 0.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 368.4
  • LogP ≤ 5 0.21
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 101.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOCCC(=O)O
InChI 
InChI=1S/C16H32O9/c1-19-4-5-21-8-9-23-12-13-25-15-14-24-11-10-22-7-6-20-3-2-16(17)18/h2-15H2,1H3,(H,17,18)
InChIKey 
NOPQIPMESCUIHH-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
PG6
Homolog
A0A179QS89

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_2798.

PDB 2

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)