Ligand profile

CHEMBL128836

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05149 — Lactoylglutathione lyase

Via homolog UniProt Q04760 Formula C₁₈H₃₂N₄O₈S
pchembl 7.75 ~17.8 nM
Mol. weight 464.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL128836
UniProt (similar protein)
Q04760
pchembl
7.750 (~17.8 nM)
Target protein
KP13_05149

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 464.54 Da
LogP (Crippen) 0.38
H-bond donors 6
H-bond acceptors 8
TPSA 199.36 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 31
Fraction sp³ C 0.72
Formula C₁₈H₃₂N₄O₈S

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 199.4
  • −1 ≤ LogP ≤ 5 0.38
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 464.5
  • LogP ≤ 5 0.38
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 199.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChI 
InChI=1S/C18H32N4O8S/c1-2-3-4-5-6-9-22(30)18(29)31-11-13(16(26)20-10-15(24)25)21-14(23)8-7-12(19)17(27)28/h12-13,30H,2-11,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-/m0/s1
InChIKey 
BRCVFVPDJZMQPO-STQMWFEESA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00903

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05149.

PDB 16

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

Ligand PDB entry

ChEMBL 60

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)