Ligand profile

ZINC2032126

Virtual-screening candidate from ZINC.

Bound to: VK055_2800 — ornithine carbamoyltransferase

Via homolog UniProt P9WIT9 Formula C₁₈H₁₂O
Tanimoto 0.71
Mol. weight 244.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2032126
UniProt (similar protein)
P9WIT9
Tanimoto
0.714
Target protein
VK055_2800

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.29 Da
LogP (Crippen) 4.85
H-bond donors 1
H-bond acceptors 1
TPSA 20.23 Ų
Rotatable bonds 0
Aromatic rings 4 / 4
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₈H₁₂O

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 20.2
  • −1 ≤ LogP ≤ 5 4.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.3
  • LogP ≤ 5 4.85
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 20.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1cccc2c1ccc1c3ccccc3ccc21
InChI 
InChI=1S/C18H12O/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18/h1-11,19H
InChIKey 
ISHBWEUQYFEVES-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
1NP
Homolog
P9WIT9

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 15

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)