Ligand profile

CHEMBL129965

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05149 — Lactoylglutathione lyase

Via homolog UniProt Q04760 Formula C₁₆H₂₈N₄O₈S
pchembl 6.77 ~169.8 nM
Mol. weight 436.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL129965
UniProt (similar protein)
Q04760
pchembl
6.770 (~169.8 nM)
Target protein
KP13_05149

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 436.49 Da
LogP (Crippen) -0.40
H-bond donors 6
H-bond acceptors 8
TPSA 199.36 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 29
Fraction sp³ C 0.69
Formula C₁₆H₂₈N₄O₈S

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 -0.40
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 436.5
  • LogP ≤ 5 -0.40
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 199.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChI 
InChI=1S/C16H28N4O8S/c1-2-3-4-7-20(28)16(27)29-9-11(14(24)18-8-13(22)23)19-12(21)6-5-10(17)15(25)26/h10-11,28H,2-9,17H2,1H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)/t10-,11-/m0/s1
InChIKey 
BRWDWFHRRYLIDE-QWRGUYRKSA-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)