Ligand profile

CHEMBL449775

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P23141 Formula C₉H₁₇F₃O₄S
pchembl 9.15 ~0.7 nM
Mol. weight 278.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL449775
UniProt (similar protein)
P23141
pchembl
9.150 (~0.7 nM)
Target protein
VK055_0532

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 278.29 Da
LogP (Crippen) 1.22
H-bond donors 2
H-bond acceptors 4
TPSA 74.60 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 1.00
Formula C₉H₁₇F₃O₄S

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 74.6
  • −1 ≤ LogP ≤ 5 1.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 278.3
  • LogP ≤ 5 1.22
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
InChI 
InChI=1S/C9H17F3O4S/c1-2-3-4-5-6-17(15,16)7-8(13,14)9(10,11)12/h13-14H,2-7H2,1H3
InChIKey 
DGUDHQGBROOISV-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)