Ligand profile

ZINC92681

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WPZ9 Formula C₁₁H₉FN₂O
Tanimoto 0.68
Mol. weight 204.20 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC92681
UniProt (similar protein)
P9WPZ9
Tanimoto
0.677
Target protein
VK055_3229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 204.20 Da
LogP (Crippen) 2.60
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 0.00
Formula C₁₁H₉FN₂O

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 2.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 204.2
  • LogP ≤ 5 2.60
  • 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 
Nc1ccc(Oc2ccc(F)cc2)nc1
InChI 
InChI=1S/C11H9FN2O/c12-8-1-4-10(5-2-8)15-11-6-3-9(13)7-14-11/h1-7H,13H2
InChIKey 
KJADQTVNOQCJCC-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)