Binder profile

OXY

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

Bound to: PA0285 — hypothetical protein

Via homolog PDB 1s66 UniProt P76129 O2
Mol. weight 32.00 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OXY
PDB
1s66
UniProt (similar protein)
P76129
Target protein
PA0285

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 32.00 Da
LogP (Crippen) 0.07
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 2
Fraction sp³ C 0.00
Formula O2

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 32.0
  • LogP ≤ 5 0.07
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=O
InChI 
InChI=1S/O2/c1-2
InChIKey 
MYMOFIZGZYHOMD-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
PF13426

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA0285.

PDB 3

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)