Ligand profile

ZINC44583772

Virtual-screening candidate from ZINC.

Bound to: VK055_3519 — serine O-acetyltransferase

Via homolog UniProt A0A0F6AR69 Formula C₁₅H₃₂O₇S
Tanimoto 0.52
Mol. weight 356.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44583772
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 356.48 Da
LogP (Crippen) 0.66
H-bond donors 1
H-bond acceptors 8
TPSA 64.61 Ų
Rotatable bonds 20
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 1.00
Formula C₁₅H₃₂O₇S

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 64.6
  • −1 ≤ LogP ≤ 5 0.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 356.5
  • LogP ≤ 5 0.66
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 64.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOCCS
InChI 
InChI=1S/C15H32O7S/c1-16-2-3-17-4-5-18-6-7-19-8-9-20-10-11-21-12-13-22-14-15-23/h23H,2-15H2,1H3
InChIKey 
PVSKDHZQTUFAEZ-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)