Ligand profile

ZINC575432090

Virtual-screening candidate from ZINC.

Bound to: VK055_3519 — serine O-acetyltransferase

Via homolog UniProt A0A0F6AR69 Formula C₁₅H₃₃NO₈
Tanimoto 0.52
Mol. weight 355.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC575432090
UniProt (similar protein)
A0A0F6AR69
Tanimoto
0.524
Target protein
VK055_3519

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.43 Da
LogP (Crippen) -0.38
H-bond donors 1
H-bond acceptors 9
TPSA 99.86 Ų
Rotatable bonds 21
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 1.00
Formula C₁₅H₃₃NO₈

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 99.9
  • −1 ≤ LogP ≤ 5 -0.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.4
  • LogP ≤ 5 -0.38
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 99.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOCCON
InChI 
InChI=1S/C15H33NO8/c1-17-2-3-18-4-5-19-6-7-20-8-9-21-10-11-22-12-13-23-14-15-24-16/h2-16H2,1H3
InChIKey 
DGGSCAFEGLNJGW-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
15P
Homolog
A0A0F6AR69

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_3519.

PDB 3

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)