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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | JAK3/JAK1 | ||
| Ligand | BDBM387824 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_1902606 (CHEMBL4404828) | ||
| IC50 | 9.7±n/a nM | ||
| Citation |  Leonard, KA; Madge, LA; Krawczuk, PJ; Wang, A; Kreutter, KD; Bacani, GM; Chai, W; Smith, RC; Tichenor, MS; Harris, MC; Malaviya, R; Seierstad, M; Johnson, ME; Venable, JD; Kim, S; Hirst, GC; Mathur, AS; Rao, TS; Edwards, JP; Rizzolio, MC; Koudriakova, T Discovery of a Gut-Restricted JAK Inhibitor for the Treatment of Inflammatory Bowel Disease. J Med Chem63:2915-2929 (2020) [PubMed] Article | ||
| More Info.: | Get all data from this article, Assay Method | ||
| JAK3/JAK1 | |||
| Name: | JAK3/JAK1 | ||
| Synonyms: | Tyrosine-protein kinase JAK1/JAK3 | ||
| Type: | n/a | ||
| Mol. Mass.: | n/a | ||
| Description: | ASSAY_ID of ChEMBL is 2193386 | ||
| Components: | This complex has 2 components. | ||
| Component 1 | |||
| Name: | Tyrosine-protein kinase JAK3 | ||
| Synonyms: | JAK-3 | JAK3 | JAK3_HUMAN | Janus kinase 3 | Janus kinase 3 (JAK3) | Janus kinase 3 JAK3 | L-JAK | Leukocyte janus kinase | ||
| Type: | Protein | ||
| Mol. Mass.: | 125111.08 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | P52333 | ||
| Residue: | 1124 | ||
| Sequence: |
| ||
| Component 2 | |||
| Name: | Tyrosine-protein kinase JAK1 | ||
| Synonyms: | JAK-1 | JAK1 | JAK1A | JAK1B | JAK1_HUMAN | Janus kinase 1 | Janus kinase 1 (JAK1) | Janus kinase 1 JAK1 | ||
| Type: | Protein | ||
| Mol. Mass.: | 133293.73 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | P23458 | ||
| Residue: | 1154 | ||
| Sequence: |
| ||
| BDBM387824 | |||
| n/a | |||
| Name | BDBM387824 | ||
| Synonyms: | N-(2-Cyano-2-methylpropyl)-2-(1-((1r,4r)-4-(cyanomethyl)cyclohexyl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)acetamide | US10294226, Compound Ex. 7 | US10487083, Example 7 | US10981911, Example 22 | US11059823, Example 7 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C23H27N7O | ||
| Mol. Mass. | 417.5068 | ||
| SMILES | CC(C)(CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C#N |r,wU:23.26,wD:20.22,(-5.09,-2.66,;-5.49,-1.17,;-4,-1.57,;-4.72,.17,;-3.18,.17,;-2.41,1.5,;-3.18,2.83,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-7.03,-1.17,;-8.57,-1.17,)| | ||
| Structure | 
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