| Reaction Details |
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 | Report a problem with these data |
| Target | Cocaine esterase |
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| Ligand | BDBM50556551 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_2056499 (CHEMBL4711500) |
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| IC50 | 630±n/a nM |
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| Citation |  Huo, PC; Guan, XQ; Liu, P; Song, YQ; Sun, MR; He, RJ; Zou, LW; Xue, LJ; Shi, JH; Zhang, N; Liu, ZG; Ge, GB Design, synthesis and biological evaluation of indanone-chalcone hybrids as potent and selective hCES2A inhibitors. Eur J Med Chem209:0 (2021) [PubMed] Article |
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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 |
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| Synonyms: | CES2 | Carboxylesterase 2 | EST2_HUMAN | ICE |
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| Type: | PROTEIN |
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| Mol. Mass.: | 61801.08 |
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| Organism: | Homo sapiens (Human) |
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| Description: | ChEMBL_1494240 |
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| Residue: | 559 |
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| Sequence: | MRLHRLRARLSAVACGLLLLLVRGQGQDSASPIRTTHTGQVLGSLVHVKGANAGVQTFLG
IPFAKPPLGPLRFAPPEPPESWSGVRDGTTHPAMCLQDLTAVESEFLSQFNMTFPSDSMS
EDCLYLSIYTPAHSHEGSNLPVMVWIHGGALVFGMASLYDGSMLAALENVVVVIIQYRLG
VLGFFSTGDKHATGNWGYLDQVAALRWVQQNIAHFGGNPDRVTIFGESAGGTSVSSLVVS
PISQGLFHGAIMESGVALLPGLIASSADVISTVVANLSACDQVDSEALVGCLRGKSKEEI
LAINKPFKMIPGVVDGVFLPRHPQELLASADFQPVPSIVGVNNNEFGWLIPKVMRIYDTQ
KEMDREASQAALQKMLTLLMLPPTFGDLLREEYIGDNGDPQTLQAQFQEMMADSMFVIPA
LQVAHFQCSRAPVYFYEFQHQPSWLKNIRPPHMKADHGDELPFVFRSFFGGNYIKFTEEE
EQLSRKMMKYWANFARNGNPNGEGLPHWPLFDQEEQYLQLNLQPAVGRALKAHRLQFWKK
ALPQKIQELEEPEERHTEL
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| BDBM50556551 |
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| n/a |
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| Name | BDBM50556551 |
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| Synonyms: | CHEMBL4780848 |
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| Type | Small organic molecule |
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| Emp. Form. | C19H17NO4 |
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| Mol. Mass. | 323.3426 |
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| SMILES | COc1cc(\C=C2/Cc3ccc(NC(C)=O)cc3C2=O)ccc1O |
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| Structure | 
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