Reaction Details |
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Target | Kelch-like ECH-associated protein 1 |
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Ligand | BDBM50584859 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_2160772 (CHEMBL5045522) |
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Kd | 36±n/a nM |
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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 Chem65:3473-3517 (2022) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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Kelch-like ECH-associated protein 1 |
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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: | MQPDPRPSGAGACCRFLPLQSQCPEGAGDAVMYASTECKAEVTPSQHGNRTFSYTLEDHT
KQAFGIMNELRLSQQLCDVTLQVKYQDAPAAQFMAHKVVLASSSPVFKAMFTNGLREQGM
EVVSIEGIHPKVMERLIEFAYTASISMGEKCVLHVMNGAVMYQIDSVVRACSDFLVQQLD
PSNAIGIANFAEQIGCVELHQRAREYIYMHFGEVAKQEEFFNLSHCQLVTLISRDDLNVR
CESEVFHACINWVKYDCEQRRFYVQALLRAVRCHSLTPNFLQMQLQKCEILQSDSRCKDY
LVKIFEELTLHKPTQVMPCRAPKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQV
PRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGV
IDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDG
TNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVE
TETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSG
RSGVGVAVTMEPCRKQIDQQNCTC
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BDBM50584859 |
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n/a |
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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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