Ligand profile

PE7

Ligand co-crystallized with a similar protein (Protein Data Bank).

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

Via homolog PDB 4ewt UniProt A0A0H2WZV8 Formula C₁₄H₃₀O₇S
Mol. weight 342.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PE7
PDB
4ewt
UniProt (similar protein)
A0A0H2WZV8
Target protein
VK055_0969

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.45 Da
LogP (Crippen) 0.01
H-bond donors 2
H-bond acceptors 8
TPSA 75.61 Ų
Rotatable bonds 19
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 1.00
Formula C₁₄H₃₀O₇S

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 75.6
  • −1 ≤ LogP ≤ 5 0.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.5
  • LogP ≤ 5 0.01
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(COCCOCCOCCOCCOCCOCCS)O
InChI 
InChI=1S/C14H30O7S/c15-1-2-16-3-4-17-5-6-18-7-8-19-9-10-20-11-12-21-13-14-22/h15,22H,1-14H2
InChIKey 
ACMBXVJDKVNCGH-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01546' 'PF07687

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 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)