Reaction Details |
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Target | Cocaine esterase |
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Ligand | BDBM50409658 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_45459 (CHEMBL657981) |
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IC50 | 100±n/a nM |
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Citation | Wheelock, CE; Colvin, ME; Uemura, I; Olmstead, MM; Sanborn, JR; Nakagawa, Y; Jones, AD; Hammock, BD Use of ab initio calculations to predict the biological potency of carboxylesterase inhibitors. J Med Chem45:5576-93 (2002) [PubMed] |
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More Info.: | Get all data from this article, Assay Method |
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Cocaine esterase |
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Name: | Cocaine esterase |
Synonyms: | CES2 | Carboxylesterase 2 | EST2_HUMAN | ICE |
Type: | PROTEIN |
Mol. Mass.: | 61801.08 |
Organism: | Homo sapiens (Human) |
Description: | ChEMBL_1494240 |
Residue: | 559 |
Sequence: | MRLHRLRARLSAVACGLLLLLVRGQGQDSASPIRTTHTGQVLGSLVHVKGANAGVQTFLG
IPFAKPPLGPLRFAPPEPPESWSGVRDGTTHPAMCLQDLTAVESEFLSQFNMTFPSDSMS
EDCLYLSIYTPAHSHEGSNLPVMVWIHGGALVFGMASLYDGSMLAALENVVVVIIQYRLG
VLGFFSTGDKHATGNWGYLDQVAALRWVQQNIAHFGGNPDRVTIFGESAGGTSVSSLVVS
PISQGLFHGAIMESGVALLPGLIASSADVISTVVANLSACDQVDSEALVGCLRGKSKEEI
LAINKPFKMIPGVVDGVFLPRHPQELLASADFQPVPSIVGVNNNEFGWLIPKVMRIYDTQ
KEMDREASQAALQKMLTLLMLPPTFGDLLREEYIGDNGDPQTLQAQFQEMMADSMFVIPA
LQVAHFQCSRAPVYFYEFQHQPSWLKNIRPPHMKADHGDELPFVFRSFFGGNYIKFTEEE
EQLSRKMMKYWANFARNGNPNGEGLPHWPLFDQEEQYLQLNLQPAVGRALKAHRLQFWKK
ALPQKIQELEEPEERHTEL
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BDBM50409658 |
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n/a |
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Name | BDBM50409658 |
Synonyms: | CHEMBL153177 |
Type | Small organic molecule |
Emp. Form. | C9H15F3OSe |
Mol. Mass. | 275.17 |
SMILES | CCCCCC[Se]CC(=O)C(F)(F)F |
Structure |
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