Ligand profile

ZINC38853515

Virtual-screening candidate from ZINC.

Bound to: VK055_0969 — indole-3-acetyl-aspartic acid hydrolase

Via homolog UniProt A0A0H2WZV8 Formula C₈H₁₈O₃S₂
Tanimoto 0.69
Mol. weight 226.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38853515
UniProt (similar protein)
A0A0H2WZV8
Tanimoto
0.688
Target protein
VK055_0969

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 226.36 Da
LogP (Crippen) 0.90
H-bond donors 2
H-bond acceptors 5
TPSA 27.69 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 1.00
Formula C₈H₁₈O₃S₂

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 27.7
  • −1 ≤ LogP ≤ 5 0.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 226.4
  • LogP ≤ 5 0.90
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 27.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
SCCOCCOCCOCCS
InChI 
InChI=1S/C8H18O3S2/c12-7-5-10-3-1-9-2-4-11-6-8-13/h12-13H,1-8H2
InChIKey 
MCINHQIUGNVTLG-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
PE7
Homolog
A0A0H2WZV8

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_0969.

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)