Ligand profile

ZINC39189039

Virtual-screening candidate from ZINC.

Bound to: VK055_3020 — tannase and feruloyl esterase family protein

Via homolog UniProt A0A0K8P8E7 Formula C₁₄H₁₈O₇
Tanimoto 0.80
Mol. weight 298.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39189039
UniProt (similar protein)
A0A0K8P8E7
Tanimoto
0.800
Target protein
VK055_3020

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.29 Da
LogP (Crippen) 0.00
H-bond donors 2
H-bond acceptors 7
TPSA 102.29 Ų
Rotatable bonds 9
Aromatic rings 1 / 1
Heavy atoms 21
Fraction sp³ C 0.43
Formula C₁₄H₁₈O₇

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 102.3
  • −1 ≤ LogP ≤ 5 0.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.3
  • LogP ≤ 5 0.00
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 102.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(OCCO)c1ccc(C(=O)OCCOCCO)cc1
InChI 
InChI=1S/C14H18O7/c15-5-7-19-9-10-21-14(18)12-3-1-11(2-4-12)13(17)20-8-6-16/h1-4,15-16H,5-10H2
InChIKey 
AYVLVEOLEKBOTB-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
C8X
Homolog
A0A0K8P8E7

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_3020.

PDB 4

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)