Ligand profile

TZE

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

Bound to: VK055_3099 — thiamine-phosphate pyrophosphorylase

Via homolog PDB 3nl5 UniProt Q6FV03 Formula C₆H₉NOS
Mol. weight 143.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TZE
PDB
3nl5
UniProt (similar protein)
Q6FV03
Target protein
VK055_3099

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 143.21 Da
LogP (Crippen) 0.99
H-bond donors 1
H-bond acceptors 3
TPSA 33.12 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 9
Fraction sp³ C 0.50
Formula C₆H₉NOS

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 33.1
  • −1 ≤ LogP ≤ 5 0.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 143.2
  • LogP ≤ 5 0.99
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 33.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(scn1)CCO
InChI 
InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
InChIKey 
BKAWJIRCKVUVED-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
PF02110

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_3099.

PDB 9

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)