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Target
Kelch-like ECH-associated protein 1
Ligand
BDBM50547100
Substrate
n/a
Meas. Tech.
ChEMBL_2262619 (CHEMBL5217630)
IC50
22±n/a nM
Citation
 Narayanan, D; Tran, KT; Pallesen, JS; Solbak, SMØ; Qin, Y; Mukminova, E; Luchini, M; Vasilyeva, KO; González Chichón, D; Goutsiou, G; Poulsen, C; Haapanen, N; Popowicz, GM; Sattler, M; Olagnier, D; Gajhede, M; Bach, A Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery. J Med Chem 65:14481-14526 (2022) [PubMed] 
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:
BDBM50547100
Synonyms:
CHEMBL4739983
Type:
Small organic molecule
Emp. Form.:
C41H42N4O12S3
Mol. Mass.:
878.987
SMILES:
COc1ccc(cc1)S(=O)(=O)NC(=O)CN(c1cccc2N(CCc12)C(C(=O)NS(=O)(=O)c1ccc(C)cc1OC)c1cccc(OC)c1)S(=O)(=O)c1ccc(OC)cc1
Structure:
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