Binder profile

GLV

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

Bound to: PA0927 — D-lactate dehydrogenase

Via homolog PDB 5aov UniProt Q8U3Y2 C2H2O3
Mol. weight 74.03 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
GLV
PDB
5aov
UniProt (similar protein)
Q8U3Y2
Target protein
PA0927

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 74.03 Da
LogP (Crippen) -0.73
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 1
Aromatic rings 0 / 0
Heavy atoms 5
Fraction sp³ C 0.00
Formula C2H2O3

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 74.0
  • LogP ≤ 5 -0.73
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(=O)C(=O)O
InChI 
InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)
InChIKey 
HHLFWLYXYJOTON-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
PF00389' 'PF02826

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA0927.

PDB 6

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

Ligand PDB entry

ZINC 15

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

Compound Similarity (Tanimoto)