BIOPEP-UWM: Report
| ID | 166 |
| 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 | 1290.3768 | Monoisotopic mass | 1289.5488 | |
| 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=CC=C(C=C1)O)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])(CCC(=O)N)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@]([H])(O)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O InChI=1S/C66H75N13O15/c1-34(80)57(78-59(86)46(67)25-36-15-19-41(82)20-16-36)64(91)76-52(27-38-30-69-47-12-6-3-9-43(38)47)62(89)74-50(23-24-55(68)84)60(87)72-33-56(85)73-51(26-37-17-21-42(83)22-18-37)61(88)75-53(28-39-31-70-48-13-7-4-10-44(39)48)63(90)79-58(35(2)81)65(92)77-54(66(93)94)29-40-32-71-49-14-8-5-11-45(40)49/h3-22,30-32,34-35,46,50-54,57-58,69-71,80-83H,23-29,33,67H2,1-2H3,(H2,68,84)(H,72,87)(H,73,85)(H,74,89)(H,75,88)(H,76,91)(H,77,92)(H,78,86)(H,79,90)(H,93,94)/t34-,35-,46+,50+,51+,52+,53+,54+,57+,58+/m1/s1 InChIKey=RTPLCLXDYYEXJI-ITNXJYLZSA-N Bioactivity predicted using molecular docking |
| Database reference: |