Binder profile

3OH

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

Bound to: PA1500 — 2-hydroxy-3-oxopropionate reductase

Via homolog PDB 5y8o UniProt P9WNY5 C3H6O3
Mol. weight 90.08 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
3OH
PDB
5y8o
UniProt (similar protein)
P9WNY5
Target protein
PA1500

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 90.08 Da
LogP (Crippen) -0.55
H-bond donors 2
H-bond acceptors 2
TPSA 57.53 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 6
Fraction sp³ C 0.67
Formula C3H6O3

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 90.1
  • LogP ≤ 5 -0.55
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CO)C(=O)O
InChI 
InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
InChIKey 
ALRHLSYJTWAHJZ-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
PF03446' 'PF14833

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1500.

PDB 7

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)