Binder profile

FOA

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

Bound to: PA5304 — D-amino acid dehydrogenase small subunit

Via homolog PDB 2gag UniProt Q3ZDR0 C5H4O3
Mol. weight 112.08 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FOA
PDB
2gag
UniProt (similar protein)
Q3ZDR0
Target protein
PA5304

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 112.08 Da
LogP (Crippen) 0.98
H-bond donors 1
H-bond acceptors 2
TPSA 50.44 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 8
Fraction sp³ C 0.00
Formula C5H4O3

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 112.1
  • LogP ≤ 5 0.98
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 50.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(oc1)C(=O)O
InChI 
InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
InChIKey 
SMNDYUVBFMFKNZ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01266' 'PF01571' 'PF07992

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA5304.

PDB 8

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)