BIOPEP-UWM: Report
| ID | 168 |
| Name | Acetylcholinesterase inhibitor |
| sequence |
| Function: | |||
| Predicted ligand of Acetylcholinesterase (EC 3.1.1.7) (PDB ID: 4BDT) | |||
| Number of residues | 11 |
Activity code | ache |
| Activity : | AChE inhibitor |
|||
| Chemical mass | 1564.8556 | Monoisotopic mass | 1563.8545 | |
| EC50 : | 0.00 µM |
|||
| 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=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])(CC(C)C)C(=O)N[C@@]([H])(CCCNC(=N)N)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)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@]([H])(CCCNC(=N)N)C(=O)O InChI=1S/C69H113N25O15S/c1-36(2)29-50(91-61(104)51(30-37(3)4)90-58(101)48(23-28-110-6)87-56(99)45(11-7-24-80-66(71)72)85-55(98)44(70)33-41-34-79-35-84-41)60(103)86-47(13-9-26-82-68(75)76)59(102)94-54(38(5)95)64(107)88-46(12-8-25-81-67(73)74)57(100)92-53(32-40-17-21-43(97)22-18-40)63(106)93-52(31-39-15-19-42(96)20-16-39)62(105)89-49(65(108)109)14-10-27-83-69(77)78/h15-22,34-38,44-54,95-97H,7-14,23-33,70H2,1-6H3,(H,79,84)(H,85,98)(H,86,103)(H,87,99)(H,88,107)(H,89,105)(H,90,101)(H,91,104)(H,92,100)(H,93,106)(H,94,102)(H,108,109)(H4,71,72,80)(H4,73,74,81)(H4,75,76,82)(H4,77,78,83)/t38-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+/m1/s1 InChIKey=GCHGCQFANCMWPV-MANUPVJTSA-N Bioactivity predicted using molecular docking |
| Database reference: |