Ligand profile

ZINC8701103

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WPZ9 Formula C₁₂H₁₂N₂O
Tanimoto 0.65
Mol. weight 200.24 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8701103
UniProt (similar protein)
P9WPZ9
Tanimoto
0.647
Target protein
VK055_3229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.24 Da
LogP (Crippen) 2.76
H-bond donors 1
H-bond acceptors 3
TPSA 48.14 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.08
Formula C₁₂H₁₂N₂O

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 48.1
  • −1 ≤ LogP ≤ 5 2.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.2
  • LogP ≤ 5 2.76
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 48.1
PAINS Alert

Matches PAINS filter: anil_OC_no_alk_A(8). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc(Oc2ccc(N)cn2)c1
InChI 
InChI=1S/C12H12N2O/c1-9-3-2-4-11(7-9)15-12-6-5-10(13)8-14-12/h2-8H,13H2,1H3
InChIKey 
UWUDDMSXXVKRBM-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
UKK
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)