Ligand profile

OXY

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

Bound to: VK055_0231 — nitrite reductase [NAD(P)H], small subunit

Via homolog PDB 5er0 UniProt Q03Q85 Formula O₂
Mol. weight 32.00 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OXY
PDB
5er0
UniProt (similar protein)
Q03Q85
Target protein
VK055_0231

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.

  • TPSA ≤ 90 Ų 34.1
  • −1 ≤ LogP ≤ 5 0.07
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 Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02852' 'PF07992

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0231.

PDB 6

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

Ligand PDB entry

ZINC 26

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

Compound Similarity (Tanimoto)