Binder profile

AZI

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

Bound to: PA0927 — D-lactate dehydrogenase

Via homolog PDB 7arz UniProt A9SQZ2 N3-
Mol. weight 42.02 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
AZI
PDB
7arz
UniProt (similar protein)
A9SQZ2
Target protein
PA0927

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.

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 TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00389' 'PF02826

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA0927.

PDB 6

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

Ligand PDB entry

ZINC 15

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

Compound Similarity (Tanimoto)