| Reaction Details |
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 | Report a problem with these data |
| Target | Cocaine esterase |
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| Ligand | BDBM50242248 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_2047561 (CHEMBL4702260) |
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| IC50 | 1900±n/a nM |
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| Citation |  Zhang, JF; Zhong, WC; Li, YC; Song, YQ; Xia, GY; Tian, GH; Ge, GB; Lin, S Bioactivity-Guided Discovery of Human Carboxylesterase Inhibitors from the Roots of J Nat Prod83:2940-2949 (2020) [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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| BDBM50242248 |
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| n/a |
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| Name | BDBM50242248 |
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| Synonyms: | CHEMBL461060 | beta-amyrenone | beta-amyrinone | olean-12-en-3-one |
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| Type | Small organic molecule |
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| Emp. Form. | C30H48O |
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| Mol. Mass. | 424.7015 |
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| SMILES | CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 |r,c:11| |
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| Structure | 
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