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Target
Kelch-like ECH-associated protein 1
Ligand
BDBM50584859
Substrate
n/a
Meas. Tech.
ChEMBL_2160772 (CHEMBL5045522)
Kd
36±n/a nM
Citation
 Begnini, F; Geschwindner, S; Johansson, P; Wissler, L; Lewis, RJ; Danelius, E; Luttens, A; Matricon, P; Carlsson, J; Lenders, S; König, B; Friedel, A; Sjö, P; Schiesser, S; Kihlberg, J Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction. J Med Chem 65:3473-3517 (2022) [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:
BDBM50584859
Synonyms:
CHEMBL5070465
Type:
Small organic molecule
Emp. Form.:
C31H36N4O9S
Mol. Mass.:
640.704
SMILES:
COc1cc(ccc1C(O)=O)-c1cccc2c1CSC[C@@H](NC(=O)[C@@H](COC2=O)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N(C)C |r|
Structure:
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