Ligand profile

F8U

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_04382 — putative oxidoreductase

Via homolog PDB 7bvj UniProt B7JA34 Formula C₄H₁₀O₈S₂
Mol. weight 250.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
F8U
PDB
7bvj
UniProt (similar protein)
B7JA34
Target protein
KP13_04382

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 250.25 Da
LogP (Crippen) -2.52
H-bond donors 4
H-bond acceptors 6
TPSA 149.20 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₄H₁₀O₈S₂

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 149.2
  • −1 ≤ LogP ≤ 5 -2.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 250.2
  • LogP ≤ 5 -2.52
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 149.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@@H]([C@H](CS(=O)(=O)O)O)O)S(=O)(=O)O
InChI 
InChI=1S/C4H10O8S2/c5-3(1-13(7,8)9)4(6)2-14(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)/t3-,4-/m0/s1
InChIKey 
HLYMICSVYBDBOV-IMJSIDKUSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF22725

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04382.

PDB 5

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)