Ligand profile

AZI

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

Bound to: KP13_00025 — ATP synthase subunit beta

Via homolog PDB 2ck3 UniProt P00829 Formula N₃⁻
Mol. weight 42.02 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
AZI
PDB
2ck3
UniProt (similar protein)
P00829
Target protein
KP13_00025

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 42.02 Da
LogP (Crippen) 0.87
H-bond donors 0
H-bond acceptors 0
TPSA 58.70 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 3
Fraction sp³ C 0.00
Formula N₃⁻

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 58.7
  • −1 ≤ LogP ≤ 5 0.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 42.0
  • LogP ≤ 5 0.87
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 58.7
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[N-]=[N+]=[N-]
InChI 
InChI=1S/N3/c1-3-2/q-1
InChIKey 
IVRMZWNICZWHMI-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
PF00006

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_00025.

PDB 11

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

Ligand PDB entry

ChEMBL 1

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)