| Reaction Details |
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 | Report a problem with these data |
| Target | Cathepsin S |
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| Ligand | BDBM50113828 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_47248 (CHEMBL656654) |
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| Ki | 3800±n/a nM |
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| Citation |  Cozzini, P; Fornabaio, M; Marabotti, A; Abraham, DJ; Kellogg, GE; Mozzarelli, A Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water. J Med Chem45:2469-83 (2002) [PubMed] |
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| More Info.: | Get all data from this article, Assay Method |
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| Cathepsin S |
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| Name: | Cathepsin S |
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| Synonyms: | CATS_HUMAN | CTSS | Cathepsin S (Cat S) | cathepsin S preproprotein |
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| Type: | Protein |
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| Mol. Mass.: | 37507.38 |
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| Organism: | Homo sapiens (Human) |
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| Description: | P25774 |
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| Residue: | 331 |
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| Sequence: | MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVM
LHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVD
WREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGC
NGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKE
AVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSW
GHNFGEEGYIRMARNKGNHCGIASFPSYPEI
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| BDBM50113828 |
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| n/a |
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| Name | BDBM50113828 |
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| Synonyms: | CHEMBL311322 | {1-[1-(1-Cyclohexylmethyl-2-hydroxy-6-methyl-4-methylcarbamoyl-heptylcarbamoyl)-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester |
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| Type | Small organic molecule |
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| Emp. Form. | C37H58N6O6 |
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| Mol. Mass. | 682.893 |
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| SMILES | CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C |
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| Structure | 
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