Ligand profile

ZINC4583005

Virtual-screening candidate from ZINC.

Bound to: VK055_1462 — tartrate dehydrogenase

Via homolog UniProt Q5SIJ1 Formula C₁₀H₁₄O₈S₂
Tanimoto 0.50
Mol. weight 326.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4583005
UniProt (similar protein)
Q5SIJ1
Tanimoto
0.500
Target protein
VK055_1462

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.35 Da
LogP (Crippen) -0.29
H-bond donors 2
H-bond acceptors 8
TPSA 127.20 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.60
Formula C₁₀H₁₄O₈S₂

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 127.2
  • −1 ≤ LogP ≤ 5 -0.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 326.3
  • LogP ≤ 5 -0.29
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 127.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CSCC(=O)OCCOC(=O)CSCC(=O)O
InChI 
InChI=1S/C10H14O8S2/c11-7(12)3-19-5-9(15)17-1-2-18-10(16)6-20-4-8(13)14/h1-6H2,(H,11,12)(H,13,14)
InChIKey 
WPNGSDYGABZCPU-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
XYN
Homolog
Q5SIJ1

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_1462.

PDB 9

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

Ligand PDB entry

ChEMBL 1

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

Compound Potency (pchembl)

ZINC 9

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

Compound Similarity (Tanimoto)