Ligand profile

ZINC3792809

Virtual-screening candidate from ZINC.

Bound to: VK055_3230 — acetylornithine deacetylase

Via homolog UniProt Q9JYL2 Formula C₉H₁₄N₂O₄S
Tanimoto 0.63
Mol. weight 246.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3792809
UniProt (similar protein)
Q9JYL2
Tanimoto
0.634
Target protein
VK055_3230

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 246.29 Da
LogP (Crippen) 1.11
H-bond donors 1
H-bond acceptors 5
TPSA 87.04 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 0.78
Formula C₉H₁₄N₂O₄S

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 87.0
  • −1 ≤ LogP ≤ 5 1.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 246.3
  • LogP ≤ 5 1.11
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 87.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](CSN=O)C(=O)N1CCC[C@H]1C(=O)O
InChI 
InChI=1S/C9H14N2O4S/c1-6(5-16-10-15)8(12)11-4-2-3-7(11)9(13)14/h6-7H,2-5H2,1H3,(H,13,14)/t6-,7+/m1/s1
InChIKey 
HNIULCDUASSKOM-RQJHMYQMSA-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)