BIOPEP-UWM: Report
| ID | 148 |
| 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 |
|||
| Chemical mass | 1308.5120 | Monoisotopic mass | 1307.6651 | |
| EC50 : | 0.00 µM |
|||
| Bibliographic data: | |
| Authors | |
| Dastan D., Zhiyani R., Fasihi K., Ebadi A. | |
| Title | |
| An arginine-rich peptide inhibits AChE: template-based design, molecular modeling, synthesis and biological evaluation. J. Mol. Model., 28, 86, 2022 | |
| Year | Source |
| 2022 | Journal |
| Additional information: |
| BIOPEP-UWM Virtual database SMILES: N[C@@]([H])(CC(=O)N)C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)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])(CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@]([H])(CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O InChI=1S/C57H89N21O13S/c1-30(2)23-41(76-50(86)40(18-22-92-3)74-47(83)37(7-4-19-67-55(60)61)73-53(89)43(26-33-28-66-29-70-33)75-46(82)36(58)27-45(59)81)51(87)71-38(8-5-20-68-56(62)63)48(84)77-42(24-31-10-14-34(79)15-11-31)52(88)72-39(9-6-21-69-57(64)65)49(85)78-44(54(90)91)25-32-12-16-35(80)17-13-32/h10-17,28-30,36-44,79-80H,4-9,18-27,58H2,1-3H3,(H2,59,81)(H,66,70)(H,71,87)(H,72,88)(H,73,89)(H,74,83)(H,75,82)(H,76,86)(H,77,84)(H,78,85)(H,90,91)(H4,60,61,67)(H4,62,63,68)(H4,64,65,69)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1 InChIKey=SQJRPAZTAHCGCA-FSLKYBNLSA-N Bioactivity predicted using molecular docking |
| Database reference: |