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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | JAK3/JAK1 | ||
| Ligand | BDBM50527407 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_1902606 (CHEMBL4404828) | ||
| IC50 | 103±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: |
| ||
| BDBM50527407 | |||
| n/a | |||
| Name | BDBM50527407 | ||
| Synonyms: | CHEMBL4582390 | US10981911, Example 33 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C24H30N6O2 | ||
| Mol. Mass. | 434.534 | ||
| SMILES | O[C@H]1CC[C@@H](CC1)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.26,4.7,wD:26.30,1.0,(24.62,-9.21,;26.16,-9.22,;26.93,-10.55,;28.47,-10.56,;29.24,-9.23,;28.47,-7.89,;26.94,-7.89,;30.78,-9.23,;31.55,-10.56,;30.78,-11.9,;33.09,-10.56,;33.86,-11.89,;33.24,-13.29,;34.38,-14.31,;34.38,-15.86,;35.71,-16.63,;37.04,-15.86,;38.52,-16.34,;39.43,-15.08,;38.52,-13.83,;37.04,-14.31,;35.7,-13.55,;35.38,-12.05,;36.41,-10.9,;35.93,-9.45,;36.97,-8.3,;38.48,-8.62,;39.51,-7.48,;41.02,-7.81,;42.53,-8.14,;38.95,-10.09,;37.92,-11.23,)| | ||
| Structure | 
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