BIOPEP-UWM: Report
| ID | 167 |
| Name | Acetylcholinesterase inhibitor |
| sequence |
| Function: | |||
| Predicted ligand of Acetylcholinesterase (EC 3.1.1.7) (PDB ID: 4BDT) | |||
| Number of residues | 9 |
Activity code | ache |
| Activity : | AChE inhibitor |
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| Chemical mass | 1307.4485 | Monoisotopic mass | 1306.5793 | |
| EC50 : | 0.00 µM |
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| Bibliographic data: | |
| Authors | |
| Tahmasebi E., Dastan D., Ebadi A. | |
| Title | |
| Design, synthesis and biological evaluation of anticholinesterase peptides: fragment-based vs. template-based peptide design. Bioorg. Chem., 105, 104351, 2020 | |
| Year | Source |
| 2020 | Journal |
| Additional information: |
| BIOPEP-UWM Virtual database SMILES: N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@]([H])([C@]([H])(O)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=C(C=C1))C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@]([H])(C(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O InChI=1S/C71H78N12O13/c1-39(2)62(69(93)81-60(71(95)96)31-43-23-27-48(86)28-24-43)82-68(92)59(34-46-37-75-55-20-12-9-17-51(46)55)79-66(90)57(30-42-21-25-47(85)26-22-42)77-61(87)38-76-65(89)56(29-41-13-5-4-6-14-41)78-67(91)58(33-45-36-74-54-19-11-8-16-50(45)54)80-70(94)63(40(3)84)83-64(88)52(72)32-44-35-73-53-18-10-7-15-49(44)53/h4-28,35-37,39-40,52,56-60,62-63,73-75,84-86H,29-34,38,72H2,1-3H3,(H,76,89)(H,77,87)(H,78,91)(H,79,90)(H,80,94)(H,81,93)(H,82,92)(H,83,88)(H,95,96)/t40-,52+,56+,57+,58+,59+,60+,62+,63+/m1/s1 InChIKey=MXAOXZKBJXUFTG-SCBJXSNKSA-N Bioactivity predicted using molecular docking |
| Database reference: |