Ligand profile

PYZ

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

Bound to: VK055_0526 — S-(hydroxymethyl)glutathione dehydrogenase/classIII alcohol dehydrogenase

Via homolog PDB 1deh UniProt P00325 Formula C₃H₃IN₂
Mol. weight 193.97 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PYZ
PDB
1deh
UniProt (similar protein)
P00325
Target protein
VK055_0526

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 193.97 Da
LogP (Crippen) 1.01
H-bond donors 1
H-bond acceptors 1
TPSA 28.68 Ų
Rotatable bonds 0
Aromatic rings 1 / 1
Heavy atoms 6
Fraction sp³ C 0.00
Formula C₃H₃IN₂

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 28.7
  • −1 ≤ LogP ≤ 5 1.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 194.0
  • LogP ≤ 5 1.01
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 28.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1c(cn[nH]1)I
InChI 
InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
InChIKey 
LLNQWPTUJJYTTE-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
PF08240

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_0526.

PDB 26

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

Ligand PDB entry

ChEMBL 16

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)