Reaction Details | |||
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Report a problem with these data | |||
Target | Renin | ||
Ligand | BDBM50434417 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_962065 (CHEMBL2388033) | ||
IC50 | 4.6±n/a nM | ||
Citation | Nakamura, Y; Fujimoto, T; Ogawa, Y; Namiki, H; Suzuki, S; Asano, M; Sugita, C; Mochizuki, A; Miyazaki, S; Tamaki, K; Nagai, Y; Inoue, S; Nagayama, T; Kato, M; Chiba, K; Takasuna, K; Nishi, T Lead optimization of 5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxyhexanamides to reduce a cardiac safety issue: discovery of DS-8108b, an orally active renin inhibitor. Bioorg Med Chem21:3175-96 (2013) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
Renin | |||
Name: | Renin | ||
Synonyms: | Angiotensinogenase | REN | RENI_MACFA | ||
Type: | PROTEIN | ||
Mol. Mass.: | 45012.96 | ||
Organism: | Macaca fascicularis | ||
Description: | ChEMBL_979177 | ||
Residue: | 406 | ||
Sequence: |
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BDBM50434417 | |||
n/a | |||
Name | BDBM50434417 | ||
Synonyms: | CHEMBL2387575 | ||
Type | Small organic molecule | ||
Emp. Form. | C31H47FN4O4 | ||
Mol. Mass. | 558.7277 | ||
SMILES | CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1cc(F)ccc1C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:4.4,2.2,29.30,wD:6.6,36.39,TLB:28:29:39.35.36:33.32.31,28:29:31:39.36.38,37:36:29:33.32.31,THB:35:34:31:39.36.38,35:36:29.34.33:31,37:36:29.34.33:31,38:36:29:33.32.31,38:32:29:39.35.36,(15.69,-45.87,;14.36,-46.64,;14.35,-48.18,;13.02,-48.95,;11.69,-48.17,;11.69,-46.63,;10.35,-48.94,;9.02,-48.17,;10.35,-50.48,;9.01,-51.25,;7.68,-50.48,;6.34,-51.25,;5,-50.49,;6.35,-52.79,;7.68,-53.56,;9.01,-52.79,;10.49,-53.19,;9.41,-54.27,;5.01,-53.57,;3.68,-52.8,;2.35,-53.57,;1.01,-52.81,;2.34,-55.12,;3.68,-55.89,;5.02,-55.12,;6.35,-55.89,;15.69,-48.95,;15.68,-50.49,;17.02,-48.18,;18.35,-48.95,;19.55,-47.68,;19.54,-46.19,;20.89,-45.71,;19.85,-46.94,;19.85,-48.53,;21.26,-49.1,;22.27,-47.82,;23.36,-48.91,;22.28,-46.29,;20.88,-48.17,)| | ||
Structure |