Reaction Details  Report a problem with these data
Target
Kelch-like ECH-associated protein 1
Ligand
BDBM50006933
Substrate
n/a
Meas. Tech.
ChEMBL_1982511 (CHEMBL4615773)
IC50
200±n/a nM
Citation
 Ontoria, JM; Biancofiore, I; Fezzardi, P; Ferrigno, F; Torrente, E; Colarusso, S; Bianchi, E; Andreini, M; Patsilinakos, A; Kempf, G; Augustin, M; Steinbacher, S; Summa, V; Pacifici, R; Muņoz-Sanjuan, I; Park, L; Bresciani, A; Dominguez, C; Sherman, LT; Harper, S Combined Peptide and Small-Molecule Approach toward Nonacidic THIQ Inhibitors of the KEAP1/NRF2 Interaction. ACS Med Chem Lett 11:740-746 (2020) [PubMed]  Article
Target
Name:
Kelch-like ECH-associated protein 1
Synonyms:
Cytosolic inhibitor of Nrf2 | INRF2 | KEAP1 | KEAP1/Cullin-3/Microtubule-associated protein tau | KEAP1_HUMAN | KIAA0132 | KLHL19 | Kelch-like protein 19
Type:
PROTEIN
Mol. Mass.:
69664.53
Organism:
Homo sapiens (Human)
Description:
ChEMBL_107924
Residue:
624
Sequence:
MQPDPRPSGAGACCRFLPLQSQCPEGAGDAVMYASTECKAEVTPSQHGNRTFSYTLEDHTKQAFGIMNELRLSQQLCDVTLQVKYQDAPAAQFMAHKVVLASSSPVFKAMFTNGLREQGMEVVSIEGIHPKVMERLIEFAYTASISMGEKCVLHVMNGAVMYQIDSVVRACSDFLVQQLDPSNAIGIANFAEQIGCVELHQRAREYIYMHFGEVAKQEEFFNLSHCQLVTLISRDDLNVRCESEVFHACINWVKYDCEQRRFYVQALLRAVRCHSLTPNFLQMQLQKCEILQSDSRCKDYLVKIFEELTLHKPTQVMPCRAPKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC
  
Inhibitor
Name:
BDBM50006933
Synonyms:
CHEMBL3134422
Type:
Small organic molecule
Emp. Form.:
C48H72N10O19
Mol. Mass.:
1093.1409
SMILES:
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(N)=O |r|
Structure:
Search PDB for entries with ligand similarity: