BIOPEP-UWM: Report
| ID | 178 |
| 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 |
|||
| Chemical mass | 834.9845 | Monoisotopic mass | 834.4158 | |
| EC50 : | 0.00 µM |
|||
| 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])(CCCCN)C(=O)N[C@@]([H])(CCSC)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/C36H58N12O9S/c1-20(49)29(34(55)45-26(35(56)57)7-5-14-42-36(39)40)48-33(54)28(17-22-18-41-19-43-22)47-32(53)27(16-21-8-10-23(50)11-9-21)46-31(52)25(12-15-58-2)44-30(51)24(38)6-3-4-13-37/h8-11,18-20,24-29,49-50H,3-7,12-17,37-38H2,1-2H3,(H,41,43)(H,44,51)(H,45,55)(H,46,52)(H,47,53)(H,48,54)(H,56,57)(H4,39,40,42)/t20-,24+,25+,26+,27+,28+,29+/m1/s1 InChIKey=UWYUAQWEGVGBRT-QSIMWIKCSA-N Bioactivity predicted using molecular docking |
| Database reference: |