Ligand profile

ZINC34493551

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WPZ9 Formula C₁₆H₁₅NO
Tanimoto 0.65
Mol. weight 237.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34493551
UniProt (similar protein)
P9WPZ9
Tanimoto
0.650
Target protein
VK055_3229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 237.30 Da
LogP (Crippen) 3.77
H-bond donors 1
H-bond acceptors 1
TPSA 25.02 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 18
Fraction sp³ C 0.12
Formula C₁₆H₁₅NO

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 25.0
  • −1 ≤ LogP ≤ 5 3.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 237.3
  • LogP ≤ 5 3.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 25.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2[nH]cc(Cc3ccccc3)c2c1
InChI 
InChI=1S/C16H15NO/c1-18-14-7-8-16-15(10-14)13(11-17-16)9-12-5-3-2-4-6-12/h2-8,10-11,17H,9H2,1H3
InChIKey 
DYQVQQWHJQKKPY-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)