Ligand profile

ZINC252571701

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WPZ9 Formula C₂₀H₂₂N₂O₄
Tanimoto 0.66
Mol. weight 354.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC252571701
UniProt (similar protein)
P9WPZ9
Tanimoto
0.659
Target protein
VK055_3229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.41 Da
LogP (Crippen) 3.40
H-bond donors 1
H-bond acceptors 4
TPSA 63.79 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.25
Formula C₂₀H₂₂N₂O₄

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 63.8
  • −1 ≤ LogP ≤ 5 3.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.4
  • LogP ≤ 5 3.40
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 63.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(OC)cc(N(C)C(=O)Cc2c[nH]c3ccc(OC)cc23)c1
InChI 
InChI=1S/C20H22N2O4/c1-22(14-8-16(25-3)10-17(9-14)26-4)20(23)7-13-12-21-19-6-5-15(24-2)11-18(13)19/h5-6,8-12,21H,7H2,1-4H3
InChIKey 
YKZNHRVDURMVLO-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)