Ligand profile

ZINC63101997

Virtual-screening candidate from ZINC.

Bound to: VK055_3020 — tannase and feruloyl esterase family protein

Via homolog UniProt A0A0K8P8E7 Formula C₁₁H₁₀F₃NO₃
Tanimoto 0.65
Mol. weight 261.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC63101997
UniProt (similar protein)
A0A0K8P8E7
Tanimoto
0.645
Target protein
VK055_3020

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.20 Da
LogP (Crippen) 2.07
H-bond donors 2
H-bond acceptors 2
TPSA 66.40 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.27
Formula C₁₁H₁₀F₃NO₃

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 66.4
  • −1 ≤ LogP ≤ 5 2.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.2
  • LogP ≤ 5 2.07
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(C(=O)NCCC(F)(F)F)cc1
InChI 
InChI=1S/C11H10F3NO3/c12-11(13,14)5-6-15-9(16)7-1-3-8(4-2-7)10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
InChIKey 
UHCIWJPMIXRGAZ-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
J1K
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)