Ligand profile

FOU

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_4583 — 23S rRNA pseudouridine synthase

Via homolog PDB 2i82 UniProt P0AA37 Formula C₄H₇FN₂O₃
Mol. weight 150.11 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FOU
PDB
2i82
UniProt (similar protein)
P0AA37
Target protein
VK055_4583

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 150.11 Da
LogP (Crippen) -1.73
H-bond donors 4
H-bond acceptors 3
TPSA 81.59 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 10
Fraction sp³ C 0.75
Formula C₄H₇FN₂O₃

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 81.6
  • −1 ≤ LogP ≤ 5 -1.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 150.1
  • LogP ≤ 5 -1.73
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 81.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[C@H]1(C([C@H](NC(=O)N1)O)F)O
InChI 
InChI=1S/C4H7FN2O3/c5-1-2(8)6-4(10)7-3(1)9/h1-3,8-9H,(H2,6,7,10)/t2-,3-/m1/s1
InChIKey 
DBCBOJHOXAJKHT-PWNYCUMCSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00849

External resources

Open this ligand in third-party databases and cheminformatics tools.