Ligand profile

PUW

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

Bound to: VK055_2800 — ornithine carbamoyltransferase

Via homolog PDB 4a8h UniProt Q837U7 Formula C₆H₁₅N₂O₄P
Mol. weight 210.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PUW
PDB
4a8h
UniProt (similar protein)
Q837U7
Target protein
VK055_2800

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.17 Da
LogP (Crippen) -0.98
H-bond donors 4
H-bond acceptors 3
TPSA 112.65 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.83
Formula C₆H₁₅N₂O₄P

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 112.7
  • −1 ≤ LogP ≤ 5 -0.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 210.2
  • LogP ≤ 5 -0.98
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 112.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CCNC(=O)CP(=O)(O)O)CN
InChI 
InChI=1S/C6H15N2O4P/c7-3-1-2-4-8-6(9)5-13(10,11)12/h1-5,7H2,(H,8,9)(H2,10,11,12)
InChIKey 
VJPDOEGJBRLVCO-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
PF00185' 'PF02729

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_2800.

PDB 14

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)