Ligand profile

MOE

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

Bound to: VK055_3625 — fused UDP-L-Ara4N formyltransferase and UDP-GlcAC-4''-decarboxylase

Via homolog PDB 3r8x UniProt Q8ZJ80 Formula C₃H₇O₂⁻
Mol. weight 75.09 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MOE
PDB
3r8x
UniProt (similar protein)
Q8ZJ80
Target protein
VK055_3625

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 75.09 Da
LogP (Crippen) -1.01
H-bond donors 0
H-bond acceptors 2
TPSA 32.29 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 5
Fraction sp³ C 1.00
Formula C₃H₇O₂⁻

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 32.3
  • −1 ≤ LogP ≤ 5 -1.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 75.1
  • LogP ≤ 5 -1.01
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 32.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCC[O-]
InChI 
InChI=1S/C3H7O2/c1-5-3-2-4/h2-3H2,1H3/q-1
InChIKey 
ASQUQUOEFDHYGP-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
PF00551' 'PF02911

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_3625.

PDB 4

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)