Ligand profile

MT2

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

Bound to: VK055_1471 — glycyl-radical enzyme activating family protein

Via homolog PDB 3c8f UniProt P0A9N4 Formula C₇H₁₆NO₂S⁺
Mol. weight 178.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MT2
PDB
3c8f
UniProt (similar protein)
P0A9N4
Target protein
VK055_1471

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 178.28 Da
LogP (Crippen) 0.06
H-bond donors 2
H-bond acceptors 2
TPSA 63.32 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 0.86
Formula C₇H₁₆NO₂S⁺

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 63.3
  • −1 ≤ LogP ≤ 5 0.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 178.3
  • LogP ≤ 5 0.06
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 63.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[S@@+](C)CC[C@@H](C(=O)O)N
InChI 
InChI=1S/C7H15NO2S/c1-3-11(2)5-4-6(8)7(9)10/h6H,3-5,8H2,1-2H3/p+1/t6-,11+/m0/s1
InChIKey 
CHUUUZMZGJUUGS-UPONEAKYSA-O

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
PF04055' 'PF13353

External resources

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