Ligand profile

ZINC4904885

Virtual-screening candidate from ZINC.

Bound to: VK055_1822 — esterase ybfF

Via homolog UniProt Q8K4F5 Formula C₁₆H₁₂N₆O₂
Tanimoto 0.52
Mol. weight 320.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4904885
UniProt (similar protein)
Q8K4F5
Tanimoto
0.525
Target protein
VK055_1822

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 320.31 Da
LogP (Crippen) 1.94
H-bond donors 0
H-bond acceptors 8
TPSA 95.56 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 24
Fraction sp³ C 0.12
Formula C₁₆H₁₂N₆O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 95.6
  • −1 ≤ LogP ≤ 5 1.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 320.3
  • LogP ≤ 5 1.94
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 95.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCC(=O)n1nnc2ccccc21)n1nnc2ccccc21
InChI 
InChI=1S/C16H12N6O2/c23-15(21-13-7-3-1-5-11(13)17-19-21)9-10-16(24)22-14-8-4-2-6-12(14)18-20-22/h1-8H,9-10H2
InChIKey 
MSVSFPUSNSUDFC-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)