Ligand profile

ZINC139041329

Virtual-screening candidate from ZINC.

Bound to: VK055_3230 — acetylornithine deacetylase

Via homolog UniProt Q9JYL2 Formula C₁₂H₂₀N₂O₃S
Tanimoto 0.64
Mol. weight 272.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC139041329
UniProt (similar protein)
Q9JYL2
Tanimoto
0.643
Target protein
VK055_3230

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 272.37 Da
LogP (Crippen) 0.31
H-bond donors 2
H-bond acceptors 4
TPSA 60.85 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 18
Fraction sp³ C 0.83
Formula C₁₂H₂₀N₂O₃S

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 60.9
  • −1 ≤ LogP ≤ 5 0.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 272.4
  • LogP ≤ 5 0.31
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 60.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](CS)C(=O)N1C[C@H]2CCCN2C[C@@H]1C(=O)O
InChI 
InChI=1S/C12H20N2O3S/c1-8(7-18)11(15)14-5-9-3-2-4-13(9)6-10(14)12(16)17/h8-10,18H,2-7H2,1H3,(H,16,17)/t8-,9-,10-/m1/s1
InChIKey 
XHQGSVUFOOTQPA-OPRDCNLKSA-N

Provenance

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

Method
LigQ nearest_k
Query
X8Z
Homolog
Q9JYL2

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_3230.

PDB 4

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)