Ligand profile

MEU

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

Bound to: VK055_3613 — flavo, HI0933 family protein

Via homolog PDB 4cnk UniProt B1PUC6 Formula C₃H₇NO₂
Mol. weight 89.09 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MEU
PDB
4cnk
UniProt (similar protein)
B1PUC6
Target protein
VK055_3613

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 89.09 Da
LogP (Crippen) -0.88
H-bond donors 1
H-bond acceptors 3
TPSA 52.32 Ų
Rotatable bonds 1
Aromatic rings 0 / 0
Heavy atoms 6
Fraction sp³ C 0.67
Formula C₃H₇NO₂

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 52.3
  • −1 ≤ LogP ≤ 5 -0.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 89.1
  • LogP ≤ 5 -0.88
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 52.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)CN
InChI 
InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3
InChIKey 
KQSSATDQUYCRGS-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
PF03486' 'PF22780

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_3613.

PDB 1

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

Ligand PDB entry

ZINC 17

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

Compound Similarity (Tanimoto)