Ligand profile

CHEMBL86868

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0532 — alpha/beta hydrolase fold family protein

Via homolog UniProt P04058 Formula C₉H₇F₃O
pchembl 8.62 ~2.4 nM
Mol. weight 188.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL86868
UniProt (similar protein)
P04058
pchembl
8.620 (~2.4 nM)
Target protein
VK055_0532

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 188.15 Da
LogP (Crippen) 2.74
H-bond donors 0
H-bond acceptors 1
TPSA 17.07 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.22
Formula C₉H₇F₃O

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 17.1
  • −1 ≤ LogP ≤ 5 2.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 188.1
  • LogP ≤ 5 2.74
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 17.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc(C(=O)C(F)(F)F)c1
InChI 
InChI=1S/C9H7F3O/c1-6-3-2-4-7(5-6)8(13)9(10,11)12/h2-5H,1H3
InChIKey 
NOHRMVQCINHTNH-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00135

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_0532.

PDB 17

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

Ligand PDB entry

ChEMBL 99

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)