Ligand profile

ZINC38813362

Virtual-screening candidate from ZINC.

Bound to: VK055_3229 — N-acetyl-gamma-glutamyl-phosphate reductase

Via homolog UniProt P9WPZ9 Formula C₁₃H₁₆N₂O₂
Tanimoto 0.74
Mol. weight 232.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38813362
UniProt (similar protein)
P9WPZ9
Tanimoto
0.744
Target protein
VK055_3229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.28 Da
LogP (Crippen) 1.81
H-bond donors 1
H-bond acceptors 2
TPSA 45.33 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.31
Formula C₁₃H₁₆N₂O₂

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 45.3
  • −1 ≤ LogP ≤ 5 1.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.3
  • LogP ≤ 5 1.81
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 45.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2[nH]cc(CC(=O)N(C)C)c2c1
InChI 
InChI=1S/C13H16N2O2/c1-15(2)13(16)6-9-8-14-12-5-4-10(17-3)7-11(9)12/h4-5,7-8,14H,6H2,1-3H3
InChIKey 
DZJBXCDGTLDTOZ-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
MYI
Homolog
P9WPZ9

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_3229.

PDB 8

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)