Ligand profile

FPY

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

Bound to: VK055_3722 — amidohydrolase family protein

Via homolog PDB 1ra5 UniProt P25524 Formula C₄H₅FN₂O₂
Mol. weight 132.09 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FPY
PDB
1ra5
UniProt (similar protein)
P25524
Target protein
VK055_3722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 132.09 Da
LogP (Crippen) -0.57
H-bond donors 3
H-bond acceptors 2
TPSA 61.36 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 9
Fraction sp³ C 0.25
Formula C₄H₅FN₂O₂

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 61.4
  • −1 ≤ LogP ≤ 5 -0.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 132.1
  • LogP ≤ 5 -0.57
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 61.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1=C([C@@H](NC(=O)N1)O)F
InChI 
InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/t3-/m0/s1
InChIKey 
PRVUBDAKZJCBTI-VKHMYHEASA-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
PF07969

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_3722.

PDB 5

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

Ligand PDB entry

ZINC 4

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

Compound Similarity (Tanimoto)