Ligand profile

ZINC100012493

Virtual-screening candidate from ZINC.

Bound to: VK055_5119 — thiazolinyl imide reductase family protein

Via homolog UniProt O54512 Formula C₉H₈N₂O₃S
Tanimoto 0.54
Mol. weight 224.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100012493
UniProt (similar protein)
O54512
Tanimoto
0.543
Target protein
VK055_5119

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 224.24 Da
LogP (Crippen) 0.73
H-bond donors 2
H-bond acceptors 5
TPSA 82.78 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 15
Fraction sp³ C 0.22
Formula C₉H₈N₂O₃S

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 82.8
  • −1 ≤ LogP ≤ 5 0.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 224.2
  • LogP ≤ 5 0.73
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 82.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@@H]1CSC(c2ncccc2O)=N1
InChI 
InChI=1S/C9H8N2O3S/c12-6-2-1-3-10-7(6)8-11-5(4-15-8)9(13)14/h1-3,5,12H,4H2,(H,13,14)/t5-/m0/s1
InChIKey 
TZIBMXCYUYRNRT-YFKPBYRVSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
6XR
Homolog
O54512

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_5119.

PDB 1

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

Ligand PDB entry

ZINC 10

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

Compound Similarity (Tanimoto)