Ligand profile

PO3

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

Bound to: VK055_4749 — HPr

Via homolog PDB 2lrl UniProt P0AA04 Formula O₃P³⁻
Mol. weight 78.97 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PO3
PDB
2lrl
UniProt (similar protein)
P0AA04
Target protein
VK055_4749

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 78.97 Da
LogP (Crippen) -1.64
H-bond donors 0
H-bond acceptors 3
TPSA 63.19 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 4
Fraction sp³ C 0.00
Formula O₃P³⁻

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 63.2
  • −1 ≤ LogP ≤ 5 -1.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 79.0
  • LogP ≤ 5 -1.64
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 63.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[O-][P-](=O)[O-]
InChI 
InChI=1S/O3P/c1-4(2)3/q-3
InChIKey 
AQSJGOWTSHOLKH-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00381' 'PF00391' 'PF02255

External resources

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