Ligand profile

ZINC101721

Virtual-screening candidate from ZINC.

Bound to: VK055_1822 — esterase ybfF

Via homolog UniProt Q8K4F5 Formula C₁₃H₉N₃O
Tanimoto 0.51
Mol. weight 223.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC101721
UniProt (similar protein)
Q8K4F5
Tanimoto
0.512
Target protein
VK055_1822

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.23 Da
LogP (Crippen) 2.12
H-bond donors 0
H-bond acceptors 4
TPSA 47.78 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₃H₉N₃O

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 47.8
  • −1 ≤ LogP ≤ 5 2.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.2
  • LogP ≤ 5 2.12
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 47.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccccc1)n1nnc2ccccc21
InChI 
InChI=1S/C13H9N3O/c17-13(10-6-2-1-3-7-10)16-12-9-5-4-8-11(12)14-15-16/h1-9H
InChIKey 
UJEMOXPSTTXLRE-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
CHEMBL1490250
Homolog
Q8K4F5

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_1822.

PDB 1

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

Ligand PDB entry

ChEMBL 4

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 35

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

Compound Similarity (Tanimoto)