Ligand profile

ZINC5113156

Virtual-screening candidate from ZINC.

Bound to: KP13_03720 — putative oxidoreductase

Via homolog UniProt D3U1D9 Formula C₆H₁₄O₆S₂
Tanimoto 0.53
Mol. weight 246.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5113156
UniProt (similar protein)
D3U1D9
Tanimoto
0.529
Target protein
KP13_03720

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 246.31 Da
LogP (Crippen) 0.32
H-bond donors 2
H-bond acceptors 4
TPSA 108.74 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₆H₁₄O₆S₂

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 0.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 246.3
  • LogP ≤ 5 0.32
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 108.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)CCCCCCS(=O)(=O)O
InChI 
InChI=1S/C6H14O6S2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H,7,8,9)(H,10,11,12)
InChIKey 
FEVYVSQHKFKUEZ-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
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 KP13_03720.

PDB 6

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

Ligand PDB entry

ChEMBL 40

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)