Ligand profile

65S

Ligand co-crystallized with this exact protein (Protein Data Bank).

Bound to: VK055_0407 — acetolactate synthase, catabolic

Direct evidence PDB 5dx6 UniProt P27696 Formula C₃H₃FO₃
Mol. weight 106.05 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
65S
PDB
5dx6
UniProt (this protein)
P27696
Target protein
VK055_0407

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 106.05 Da
LogP (Crippen) -0.39
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 7
Fraction sp³ C 0.33
Formula C₃H₃FO₃

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 54.4
  • −1 ≤ LogP ≤ 5 -0.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 106.1
  • LogP ≤ 5 -0.39
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C(=O)C(=O)O)F
InChI 
InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
InChIKey 
CXABZTLXNODUTD-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00205' 'PF02775

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_0407.

PDB 38

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

Ligand PDB entry

ChEMBL 37

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)