Ligand profile

OSS

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

Bound to: VK055_4143 — glycine cleavage system H protein

Via homolog PDB 1htp UniProt P16048 Formula C₁₁H₂₃NO₃S₃
Mol. weight 313.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OSS
PDB
1htp
UniProt (similar protein)
P16048
Target protein
VK055_4143

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 313.51 Da
LogP (Crippen) 2.41
H-bond donors 3
H-bond acceptors 6
TPSA 83.55 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.91
Formula C₁₁H₂₃NO₃S₃

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 83.5
  • −1 ≤ LogP ≤ 5 2.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 313.5
  • LogP ≤ 5 2.41
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CCC(=O)O)C[C@@H](CCSCN)SSCCO
InChI 
InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m0/s1
InChIKey 
BFRWEULQQALYNZ-JTQLQIEISA-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
PF01597

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_4143.

PDB 2

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

Ligand PDB entry

ZINC 14

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)