BIOPEP-UWM: Report
| ID | 173 |
| 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 | 976.1551 | Monoisotopic mass | 975.5058 | |
| 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])(CCCNC(=N)N)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/C42H69N15O10S/c1-22(2)17-30(54-35(61)28(13-16-68-4)52-34(60)27(43)7-5-14-49-41(44)45)36(62)55-31(18-24-9-11-26(59)12-10-24)37(63)56-32(19-25-20-48-21-51-25)38(64)57-33(23(3)58)39(65)53-29(40(66)67)8-6-15-50-42(46)47/h9-12,20-23,27-33,58-59H,5-8,13-19,43H2,1-4H3,(H,48,51)(H,52,60)(H,53,65)(H,54,61)(H,55,62)(H,56,63)(H,57,64)(H,66,67)(H4,44,45,49)(H4,46,47,50)/t23-,27+,28+,29+,30+,31+,32+,33+/m1/s1 InChIKey=SNMRPOBHUASSCW-MYZKQUHCSA-N Bioactivity predicted using molecular docking |
| Database reference: |