Ligand profile

ZINC19735671

Virtual-screening candidate from ZINC.

Bound to: VK055_5119 — thiazolinyl imide reductase family protein

Via homolog UniProt O54512 Formula C₁₀H₉NO₂S
Tanimoto 0.59
Mol. weight 207.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19735671
UniProt (similar protein)
O54512
Tanimoto
0.585
Target protein
VK055_5119

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 207.25 Da
LogP (Crippen) 1.63
H-bond donors 1
H-bond acceptors 3
TPSA 49.66 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 14
Fraction sp³ C 0.20
Formula C₁₀H₉NO₂S

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 49.7
  • −1 ≤ LogP ≤ 5 1.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 207.3
  • LogP ≤ 5 1.63
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 49.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@@H]1CSC(c2ccccc2)=N1
InChI 
InChI=1S/C10H9NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)/t8-/m0/s1
InChIKey 
HOZQYTNELGLJMC-QMMMGPOBSA-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)