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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Caspase-1 | ||
| Ligand | BDBM50453028 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_1748956 (CHEMBL4183466) | ||
| IC50 | 100±n/a nM | ||
| Citation |  Fournier, JF; Clary, L; Chambon, S; Dumais, L; Harris, CS; Millois, C; Pierre, R; Talano, S; Thoreau, É; Aubert, J; Aurelly, M; Bouix-Peter, C; Brethon, A; Chantalat, L; Christin, O; Comino, C; El-Bazbouz, G; Ghilini, AL; Isabet, T; Lardy, C; Luzy, AP; Mathieu, C; Mebrouk, K; Orfila, D; Pascau, J; Reverse, K; Roche, D; Rodeschini, V; Hennequin, LF Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne. J Med Chem61:4030-4051 (2018) [PubMed] Article | ||
| More Info.: | Get all data from this article, Assay Method | ||
| Caspase-1 | |||
| Name: | Caspase-1 | ||
| Synonyms: | CASP1 | CASP1_HUMAN | Caspase | Caspase 1 | ICE | IL1BC | IL1BCE | Interleukin-1 beta convertase | Interleukin-1 beta-converting enzyme | ||
| Type: | Enzyme | ||
| Mol. Mass.: | 45154.13 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | P29466 | ||
| Residue: | 404 | ||
| Sequence: |
| ||
| BDBM50453028 | |||
| n/a | |||
| Name | BDBM50453028 | ||
| Synonyms: | CHEMBL4204225 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C28H33N3O7 | ||
| Mol. Mass. | 523.5775 | ||
| SMILES | CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1C2CCC(O)(CC2)C1C(=O)N[C@H]1CC(=O)OC1O |r,wU:31.34,wD:3.3,TLB:17:19:22.21:25.26,THB:28:27:22.21:25.26,(22.02,-19.37,;20.71,-18.6,;19.36,-19.36,;20.71,-17.06,;19.38,-16.28,;18.05,-17.04,;18.05,-18.58,;16.72,-16.27,;16.72,-14.72,;15.4,-13.95,;14.07,-14.71,;12.74,-13.94,;11.41,-14.71,;11.41,-16.25,;12.74,-17.02,;14.07,-16.26,;15.4,-17.02,;22.04,-16.3,;22.04,-14.77,;23.37,-17.08,;23.96,-18.5,;22.85,-19.96,;24.34,-19.55,;25.64,-17.84,;26.41,-16.5,;27.34,-18.43,;25.83,-18.96,;24.9,-16.45,;24.9,-14.91,;23.57,-14.14,;26.23,-14.14,;26.2,-12.61,;24.82,-11.85,;25.14,-10.28,;24.02,-9.22,;26.66,-10.09,;27.33,-11.53,;28.81,-11.89,)| | ||
| Structure | 
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