BIOPEP-UWM: Report
| ID | 177 |
| Name | Acetylcholinesterase inhibitor |
| sequence |
| Function: | |||
| Predicted ligand of Acetylcholinesterase (EC 3.1.1.7) (PDB ID: 4BDT) | |||
| Number of residues | 6 |
Activity code | ache |
| Activity : | AChE inhibitor |
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| Chemical mass | 819.9699 | Monoisotopic mass | 819.4049 | |
| 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])(CCSC)C(=O)N[C@@]([H])(CC(C)C)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)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O InChI=1S/C36H57N11O9S/c1-19(2)14-26(44-30(50)24(37)11-13-57-4)32(52)45-27(16-22-17-40-18-42-22)33(53)47-29(20(3)48)34(54)43-25(6-5-12-41-36(38)39)31(51)46-28(35(55)56)15-21-7-9-23(49)10-8-21/h7-10,17-20,24-29,48-49H,5-6,11-16,37H2,1-4H3,(H,40,42)(H,43,54)(H,44,50)(H,45,52)(H,46,51)(H,47,53)(H,55,56)(H4,38,39,41)/t20-,24+,25+,26+,27+,28+,29+/m1/s1 InChIKey=KTLBPJBSBDKRPD-QSIMWIKCSA-N Bioactivity predicted using molecular docking |
| Database reference: |