| Reaction Details |
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 | Report a problem with these data |
| Target | Acetylcholinesterase |
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| Ligand | BDBM50336467 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_716890 (CHEMBL1670869) |
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| IC50 | 2000±n/a nM |
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| Citation |  Gupta, S; Fallarero, A; Järvinen, P; Karlsson, D; Johnson, MS; Vuorela, PM; Mohan, CG Discovery of dual binding site acetylcholinesterase inhibitors identified by pharmacophore modeling and sequential virtual screening techniques. Bioorg Med Chem Lett21:1105-12 (2011) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| Acetylcholinesterase |
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| Name: | Acetylcholinesterase |
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| Synonyms: | ACES_ELEEL | Acetylcholinesterase (AChE) | Acetylcholinesterase (EeAChE) | ache |
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| Type: | Enzyme |
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| Mol. Mass.: | 71812.79 |
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| Organism: | Electrophorus electricus (Electric eel) |
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| Description: | n/a |
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| Residue: | 633 |
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| Sequence: | MKILDALLFPVIFIMFFIHLSIAQTDPELTIMTRLGQVQGTRLPVPDRSHVIAFLGIPFA
EPPLGKMRFKPPEPKKPWNDVFDARDYPSACYQYVDTSYPGFSGTEMWNPNRMMSEDCLY
LNVWVPATPRPHNLTVMVWIYGGGFYSGSSSLDVYDGRYLAHSEKVVVVSMNYRVSAFGF
LALNGSAEAPGNVGLLDQRLALQWVQDNIHFFGGNPKQVTIFGESAGAASVGMHLLSPDS
RPKFTRAILQSGVPNGPWRTVSFDEARRRAIKLGRLVGCPDGNDTDLIDCLRSKQPQDLI
DQEWLVLPFSGLFRFSFVPVIDGVVFPDTPEAMLNSGNFKDTQILLGVNQNEGSYFLIYG
APGFSKDNESLITREDFLQGVKMSVPHANEIGLEAVILQYTDWMDEDNPIKNREAMDDIV
GDHNVVCPLQHFAKMYAQYSILQGQTGTASQGNLGWGNSGSASNSGNSQVSVYLYMFDHR
ASNLVWPEWMGVIHGYEIEFVFGLPLEKRLNYTLEEEKLSRRMMKYWANFARTGNPNINV
DGSIDSRRRWPVFTSTEQKHVGLNTDSLKVHKGLKSQFCALWNRFLPRLLNVTENIDDAE
RQWKAEFHRWSSYMMHWKNQFDHYSKQERCTNL
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| BDBM50336467 |
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| n/a |
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| Name | BDBM50336467 |
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| Synonyms: | CHEMBL1668489 | N-[3-((3R,5R)-3,5-Dimethyl-piperidin-1-yl)-propyl]-2-(4-ethyl-2-methyl-7-oxo-7H-1-thia-3b,5,6-triaza-cyclopenta[a]inden-6-yl)-acetamide |
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| Type | Small organic molecule |
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| Emp. Form. | C23H33N5O2S |
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| Mol. Mass. | 443.605 |
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| SMILES | CCc1nn(CC(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)c(=O)c2cc3sc(C)cc3n12 |r| |
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| Structure | 
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