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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | FKBP12A/mTOR | ||
| Ligand | BDBM50093071 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_1500546 (CHEMBL3587522) | ||
| IC50 | 27±n/a nM | ||
| Citation |  Mortensen, DS; Perrin-Ninkovic, SM; Shevlin, G; Elsner, J; Zhao, J; Whitefield, B; Tehrani, L; Sapienza, J; Riggs, JR; Parnes, JS; Papa, P; Packard, G; Lee, BG; Harris, R; Correa, M; Bahmanyar, S; Richardson, SJ; Peng, SX; Leisten, J; Khambatta, G; Hickman, M; Gamez, JC; Bisonette, RR; Apuy, J; Cathers, BE; Canan, SS; Moghaddam, MF; Raymon, HK; Worland, P; Narla, RK; Fultz, KE; Sankar, S Optimization of a Series of Triazole Containing Mammalian Target of Rapamycin (mTOR) Kinase Inhibitors and the Discovery of CC-115. J Med Chem58:5599-608 (2015) [PubMed] Article | ||
| More Info.: | Get all data from this article, Assay Method | ||
| FKBP12A/mTOR | |||
| Name: | FKBP12A/mTOR | ||
| Synonyms: | Mammalian target of Rapamycin (mTORC1) | Peptidyl-prolyl cis-trans isomerase FKBP1A/Serine/threonine-protein kinase mTOR | ||
| Type: | n/a | ||
| Mol. Mass.: | n/a | ||
| Description: | ASSAY_ID of ChEMBL is 2232618 | ||
| Components: | This complex has 2 components. | ||
| Component 1 | |||
| Name: | Peptidyl-prolyl cis-trans isomerase FKBP1A | ||
| Synonyms: | 12 kDa FK506-binding protein | 12 kDa FKBP | FK506-binding protein 1A | FK506-binding protein 1A (FKBP12) | FKB1A_HUMAN | FKBP-12 | FKBP-1A | FKBP1 | FKBP12 | FKBP1A | Immunophilin FKBP12 | PPIase | PPIase FKBP1A | Peptidyl-prolyl cis-trans isomerase (FKBP) | Rotamase | RyR1/FKBP12 | mTOR/FKBP12A/FKBP12B | ||
| Type: | Isomerase | ||
| Mol. Mass.: | 11953.09 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | P62942 | ||
| Residue: | 108 | ||
| Sequence: |
| ||
| Component 2 | |||
| Name: | Serine/threonine-protein kinase mTOR | ||
| Synonyms: | FK506-binding protein 12-rapamycin complex-associated protein 1 | FKBP12-rapamycin complex-associated protein | FRAP | FRAP 1 (mTOR) | FRAP1 | FRAP2 | MTOR | MTOR_HUMAN | Mammalian Target of Rapamycin (mTOR) | P42345 | RAFT1 | RAPT1 | Rapamycin and FKBP12 target 1 | Rapamycin target protein | Serine/threonine-protein kinase (mTOR) | mTORC2 | ||
| Type: | Rapamycin target protein | ||
| Mol. Mass.: | 288917.12 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | P42345 | ||
| Residue: | 2549 | ||
| Sequence: |
| ||
| BDBM50093071 | |||
| n/a | |||
| Name | BDBM50093071 | ||
| Synonyms: | CHEMBL3586562 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C22H26N8O2 | ||
| Mol. Mass. | 434.4942 | ||
| SMILES | CO[C@H]1CC[C@H](CN2C(=O)CNc3ncc(nc23)-c2ccc(nc2C)-c2nc[nH]n2)CC1 |r,wU:2.1,wD:5.5,(6.68,7.38,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;1.33,3.08,;1.33,1.54,;2.66,.77,;3.73,1.38,;2.66,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.35,.77,;-6.68,1.54,;-6.68,3.08,;-5.35,3.85,;-4.01,3.08,;-2.95,3.7,;-8.02,3.85,;-8.16,5.37,;-9.66,5.69,;-10.43,4.36,;-9.4,3.21,;2.68,5.39,;4.01,6.15,)| | ||
| Structure | 
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