Binder profile

NO2

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

Bound to: PA2906 — oxidoreductase

Via homolog PDB 3vkp UniProt Q76KB0 NO2-
Mol. weight 46.01 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NO2
PDB
3vkp
UniProt (similar protein)
Q76KB0
Target protein
PA2906

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 46.01 Da
LogP (Crippen) 0.25
H-bond donors 0
H-bond acceptors 3
TPSA 52.49 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 3
Fraction sp³ C 0.00
Formula NO2-

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 46.0
  • LogP ≤ 5 0.25
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 52.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N(=O)[O-]
InChI 
InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1
InChIKey 
IOVCWXUNBOPUCH-UHFFFAOYSA-M

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
PF01077' 'PF03460

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2906.

PDB 1

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

Ligand PDB entry