Ligand profile

NIE

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

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog PDB 4qit UniProt A0A0M3KKW1 Formula C₂H₅NO₂
Mol. weight 75.07 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NIE
PDB
4qit
UniProt (similar protein)
A0A0M3KKW1
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 75.07 Da
LogP (Crippen) 0.28
H-bond donors 0
H-bond acceptors 2
TPSA 43.14 Ų
Rotatable bonds 1
Aromatic rings 0 / 0
Heavy atoms 5
Fraction sp³ C 1.00
Formula C₂H₅NO₂

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 43.1
  • −1 ≤ LogP ≤ 5 0.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 75.1
  • LogP ≤ 5 0.28
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 43.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[N+](=O)[O-]
InChI 
InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
InChIKey 
MCSAJNNLRCFZED-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
PF03060

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05517.

PDB 3

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

Ligand PDB entry

ChEMBL 15

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)