Ligand profile

MMU

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

Bound to: VK055_4189 — urea transporter

Via homolog PDB 3k3g UniProt Q72CX3 Formula C₃H₈N₂O
Mol. weight 88.11 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MMU
PDB
3k3g
UniProt (similar protein)
Q72CX3
Target protein
VK055_4189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 88.11 Da
LogP (Crippen) -0.45
H-bond donors 2
H-bond acceptors 1
TPSA 41.13 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 6
Fraction sp³ C 0.67
Formula C₃H₈N₂O

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 41.1
  • −1 ≤ LogP ≤ 5 -0.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 88.1
  • LogP ≤ 5 -0.45
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 41.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNC(=O)NC
InChI 
InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
InChIKey 
MGJKQDOBUOMPEZ-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
PF03253

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_4189.

ChEMBL 55

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)