Ligand profile

99T

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 4iji UniProt Q4K4R5 Formula C₁₃H₂₁N₃O₈S
Mol. weight 379.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
99T
PDB
4iji
UniProt (similar protein)
Q4K4R5
Target protein
VK055_3529

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 379.39 Da
LogP (Crippen) -1.93
H-bond donors 6
H-bond acceptors 7
TPSA 196.12 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.62
Formula C₁₃H₂₁N₃O₈S

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 -1.93
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 379.4
  • LogP ≤ 5 -1.93
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • 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](CSCCC(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI 
InChI=1S/C13H21N3O8S/c14-7(13(23)24)1-2-9(17)16-8(6-25-4-3-10(18)19)12(22)15-5-11(20)21/h7-8H,1-6,14H2,(H,15,22)(H,16,17)(H,18,19)(H,20,21)(H,23,24)/t7-,8-/m0/s1
InChIKey 
ILLXYSCGSHMUFK-YUMQZZPRSA-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
PF13410' 'PF13417

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)