BIOPEP-UWM: Report
| ID | 175 |
| Name | Acetylcholinesterase inhibitor |
| sequence |
| Function: | |||
| Predicted ligand of Acetylcholinesterase (EC 3.1.1.7) (PDB ID: 4BDT) | |||
| Number of residues | 7 |
Activity code | ache |
| Activity : | AChE inhibitor |
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| Chemical mass | 957.1089 | Monoisotopic mass | 956.4637 | |
| EC50 : | 0.00 µM |
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| Bibliographic data: | |
| Authors | |
| Dastan D., Fasihi K., Ebadi A. | |
| Title | |
| From venom to AChE inhibitor: design, molecular modeling, and synthesis of a peptidic inhibitor of AChE. Int. J. Pept. Res. Ther., 27, 463–474, 2021 | |
| Year | Source |
| 2021 | Journal |
| Additional information: |
| BIOPEP-UWM Virtual database SMILES: N[C@@H](CC1=CN=C[NH]1)C(=O)N[C@@]([H])(CCSC)C(=O)N[C@@]([H])(CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N[C@@]([H])([C@]([H])(O)C)C(=O)N[C@@]([H])(CCCNC(=N)N)C(=O)O InChI=1S/C42H64N14O10S/c1-22(2)14-31(53-36(60)29(11-13-67-4)51-35(59)28(43)16-25-18-46-20-49-25)37(61)54-32(15-24-7-9-27(58)10-8-24)38(62)55-33(17-26-19-47-21-50-26)39(63)56-34(23(3)57)40(64)52-30(41(65)66)6-5-12-48-42(44)45/h7-10,18-23,28-34,57-58H,5-6,11-17,43H2,1-4H3,(H,46,49)(H,47,50)(H,51,59)(H,52,64)(H,53,60)(H,54,61)(H,55,62)(H,56,63)(H,65,66)(H4,44,45,48)/t23-,28+,29+,30+,31+,32+,33+,34+/m1/s1 InChIKey=XFWRKLVRVZXUEQ-NJFKTYKDSA-N Bioactivity predicted using molecular docking |
| Database reference: |