Ligand profile

CHEMBL129597

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05149 — Lactoylglutathione lyase

Via homolog UniProt Q04760 Formula C₁₄H₂₄N₄O₈S
pchembl 6.10 ~794.3 nM
Mol. weight 408.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL129597
UniProt (similar protein)
Q04760
pchembl
6.100 (~794.3 nM)
Target protein
KP13_05149

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.43 Da
LogP (Crippen) -1.18
H-bond donors 6
H-bond acceptors 8
TPSA 199.36 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.64
Formula C₁₄H₂₄N₄O₈S

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 -1.18
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 408.4
  • LogP ≤ 5 -1.18
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 199.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChI 
InChI=1S/C14H24N4O8S/c1-2-5-18(26)14(25)27-7-9(12(22)16-6-11(20)21)17-10(19)4-3-8(15)13(23)24/h8-9,26H,2-7,15H2,1H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)/t8-,9-/m0/s1
InChIKey 
MWNYPJZEPXNOON-IUCAKERBSA-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)