Ligand profile

ZINC19735676

Virtual-screening candidate from ZINC.

Bound to: VK055_5119 — thiazolinyl imide reductase family protein

Via homolog UniProt O54512 Formula C₉H₈N₂O₂S
Tanimoto 0.52
Mol. weight 208.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19735676
UniProt (similar protein)
O54512
Tanimoto
0.523
Target protein
VK055_5119

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 208.24 Da
LogP (Crippen) 1.03
H-bond donors 1
H-bond acceptors 4
TPSA 62.55 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 14
Fraction sp³ C 0.22
Formula C₉H₈N₂O₂S

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 62.5
  • −1 ≤ LogP ≤ 5 1.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 208.2
  • LogP ≤ 5 1.03
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 62.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@H]1CSC(c2ccncc2)=N1
InChI 
InChI=1S/C9H8N2O2S/c12-9(13)7-5-14-8(11-7)6-1-3-10-4-2-6/h1-4,7H,5H2,(H,12,13)/t7-/m1/s1
InChIKey 
RXOSZQRLNYGARB-SSDOTTSWSA-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)