Reaction Details |
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Target | Cocaine esterase |
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Ligand | BDBM50552232 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_2056503 (CHEMBL4711504) |
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IC50 | 4450±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 |
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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BDBM50552232 |
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n/a |
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Name | BDBM50552232 |
Synonyms: | CHEMBL4776624 |
Type | Small organic molecule |
Emp. Form. | C21H21NO3 |
Mol. Mass. | 335.3963 |
SMILES | COc1cc(\C=C2/Cc3ccc(cc3C2=O)N2CCCC2)ccc1O |
Structure |
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