Ligand profile

UKE

Ligand co-crystallized with a similar protein (Protein Data Bank).

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

Via homolog PDB 7nph UniProt P9WPZ9 Formula C₉H₇NO₄
Mol. weight 193.16 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
UKE
PDB
7nph
UniProt (similar protein)
P9WPZ9
Target protein
VK055_3229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 193.16 Da
LogP (Crippen) 1.53
H-bond donors 1
H-bond acceptors 4
TPSA 72.56 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.11
Formula C₉H₇NO₄

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 72.6
  • −1 ≤ LogP ≤ 5 1.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 193.2
  • LogP ≤ 5 1.53
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 72.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)nc(o2)C(=O)O
InChI 
InChI=1S/C9H7NO4/c1-13-5-2-3-7-6(4-5)10-8(14-7)9(11)12/h2-4H,1H3,(H,11,12)
InChIKey 
SNQUKJWKYRHONV-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01118' 'PF02774

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 7

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)