Ligand profile

GSF

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

Bound to: VK055_3529 — glutathione transferase-like protein possibly involved in selenium metabolism

Via homolog PDB 4mk3 UniProt Q1LJ46 Formula C₁₀H₁₇N₃O₈S
Mol. weight 339.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
GSF
PDB
4mk3
UniProt (similar protein)
Q1LJ46
Target protein
VK055_3529

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 339.33 Da
LogP (Crippen) -2.91
H-bond donors 6
H-bond acceptors 6
TPSA 196.12 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.60
Formula C₁₀H₁₇N₃O₈S

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 196.1
  • −1 ≤ LogP ≤ 5 -2.91
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 339.3
  • LogP ≤ 5 -2.91
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 196.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CC(=O)N[C@@H](C[S@@](=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI 
InChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1
InChIKey 
DMAPAHUEYHXRFI-WDSKDSINSA-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
PF13409' 'PF13410

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_3529.

PDB 4

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)