Ligand profile

T6S

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

Bound to: VK055_0054 — trehalose-phosphatase

Via homolog PDB 6upc UniProt E1WGG9 Formula C₁₂H₂₂O₁₄S
Mol. weight 422.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
T6S
PDB
6upc
UniProt (similar protein)
E1WGG9
Target protein
VK055_0054

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 422.36 Da
LogP (Crippen) -5.57
H-bond donors 8
H-bond acceptors 13
TPSA 232.90 Ų
Rotatable bonds 6
Aromatic rings 0 / 2
Heavy atoms 27
Fraction sp³ C 1.00
Formula C₁₂H₂₂O₁₄S

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 232.9
  • −1 ≤ LogP ≤ 5 -5.57
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 422.4
  • LogP ≤ 5 -5.57
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 232.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O)O)O)O
InChI 
InChI=1S/C12H22O14S/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKey 
AJWOGPXMZBTABG-LIZSDCNHSA-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
PF02358

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_0054.

PDB 2

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)