Ligand profile

ZINC209311949

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WPZ9 Formula C₁₉H₁₉NO₅
Tanimoto 0.74
Mol. weight 341.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC209311949
UniProt (similar protein)
P9WPZ9
Tanimoto
0.738
Target protein
VK055_3229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 341.36 Da
LogP (Crippen) 3.39
H-bond donors 2
H-bond acceptors 4
TPSA 80.78 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.21
Formula C₁₉H₁₉NO₅

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 80.8
  • −1 ≤ LogP ≤ 5 3.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 341.4
  • LogP ≤ 5 3.39
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 80.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(COc2ccc3[nH]cc(CC(=O)O)c3c2)cc(OC)c1
InChI 
InChI=1S/C19H19NO5/c1-23-15-5-12(6-16(8-15)24-2)11-25-14-3-4-18-17(9-14)13(10-20-18)7-19(21)22/h3-6,8-10,20H,7,11H2,1-2H3,(H,21,22)
InChIKey 
MZSYAASXDPWPAL-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)