Ligand profile

AZS

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

Bound to: VK055_0721 — putative gamma-glutamyltransferase ywrD

Via homolog PDB 2z8i UniProt P18956 Formula C₅H₇N₃O₄
Mol. weight 173.13 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
AZS
PDB
2z8i
UniProt (similar protein)
P18956
Target protein
VK055_0721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 173.13 Da
LogP (Crippen) -1.76
H-bond donors 2
H-bond acceptors 4
TPSA 126.02 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 12
Fraction sp³ C 0.40
Formula C₅H₇N₃O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 126.0
  • −1 ≤ LogP ≤ 5 -1.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 173.1
  • LogP ≤ 5 -1.76
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 126.0
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 
C([C@@H](C(=O)O)N)OC(=O)C=[N+]=[N-]
InChI 
InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H,10,11)/t3-/m0/s1
InChIKey 
MZZGOOYMKKIOOX-VKHMYHEASA-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
PF01019

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0721.

PDB 7

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)