Ligand profile

CHEMBL3299110

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05149 — Lactoylglutathione lyase

Via homolog UniProt Q04760 Formula C₁₈H₂₈BrN₃O₁₀S
Mol. weight 558.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3299110
UniProt (similar protein)
Q04760
Target protein
KP13_05149

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 558.40 Da
LogP (Crippen) -1.14
H-bond donors 5
H-bond acceptors 10
TPSA 211.42 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 33
Fraction sp³ C 0.67
Formula C₁₈H₂₈BrN₃O₁₀S

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 211.4
  • −1 ≤ LogP ≤ 5 -1.14
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 558.4
  • LogP ≤ 5 -1.14
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 211.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CCC(=O)N[C@@H](CSCC(=O)OCCCCOC(=O)CBr)C(=O)NCC(=O)O)C(=O)O
InChI 
InChI=1S/C18H28BrN3O10S/c19-7-15(26)31-5-1-2-6-32-16(27)10-33-9-12(17(28)21-8-14(24)25)22-13(23)4-3-11(20)18(29)30/h11-12H,1-10,20H2,(H,21,28)(H,22,23)(H,24,25)(H,29,30)/t11-,12-/m0/s1
InChIKey 
YLPKYUYOHDXELN-RYUDHWBXSA-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
Activity
Active
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)