Ligand profile

ZINC5113716

Virtual-screening candidate from ZINC.

Bound to: VK055_1961 — serine 3-dehydrogenase

Via homolog UniProt D3U1D9 Formula C₅H₁₂O₆S₂
Tanimoto 0.50
Mol. weight 232.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5113716
UniProt (similar protein)
D3U1D9
Tanimoto
0.500
Target protein
VK055_1961

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.28 Da
LogP (Crippen) -2.24
H-bond donors 2
H-bond acceptors 6
TPSA 108.74 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 1.00
Formula C₅H₁₂O₆S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 108.7
  • −1 ≤ LogP ≤ 5 -2.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.3
  • LogP ≤ 5 -2.24
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 108.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(CCO)CS(=O)(=O)CCO
InChI 
InChI=1S/C5H12O6S2/c6-1-3-12(8,9)5-13(10,11)4-2-7/h6-7H,1-5H2
InChIKey 
FBKUSAIWUANQNH-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
8X3
Homolog
D3U1D9

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_1961.

PDB 4

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

Ligand PDB entry

ChEMBL 48

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)