Ligand profile

ZINC46087949

Virtual-screening candidate from ZINC.

Bound to: VK055_1822 — esterase ybfF

Via homolog UniProt Q8K4F5 Formula C₁₂H₁₂N₄O₂
Tanimoto 0.50
Mol. weight 244.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC46087949
UniProt (similar protein)
Q8K4F5
Tanimoto
0.500
Target protein
VK055_1822

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.25 Da
LogP (Crippen) 0.50
H-bond donors 0
H-bond acceptors 5
TPSA 68.21 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 18
Fraction sp³ C 0.33
Formula C₁₂H₁₂N₄O₂

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 68.2
  • −1 ≤ LogP ≤ 5 0.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.3
  • LogP ≤ 5 0.50
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 68.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1nnc2ccccc2n1)N1CCOCC1
InChI 
InChI=1S/C12H12N4O2/c17-12(16-5-7-18-8-6-16)11-13-9-3-1-2-4-10(9)14-15-11/h1-4H,5-8H2
InChIKey 
NOPYXUUSPTXVKU-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)