Ligand profile

NO2

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

Bound to: KP13_05427 — translation initiation factor SUI1-like protein

Via homolog PDB 5zcy UniProt P58193 Formula NO₂⁻
Mol. weight 46.01 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NO2
PDB
5zcy
UniProt (similar protein)
P58193
Target protein
KP13_05427

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.

  • TPSA ≤ 90 Ų 52.5
  • −1 ≤ LogP ≤ 5 0.25
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 Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01253

External resources

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