BIOPEP-UWM: Report
| ID | 180 |
| Name | Acetylcholinesterase inhibitor |
| sequence |
| Function: | |||
| Predicted ligand of Acetylcholinesterase (EC 3.1.1.7) (PDB ID: 4BDT) | |||
| Number of residues | 10 |
Activity code | ache |
| Activity : | AChE inhibitor |
|||
| Chemical mass | 1354.5340 | Monoisotopic mass | 1353.6592 | |
| EC50 : | 0.00 µM |
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| 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])(CC(=O)N)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])([C@]([H])(O)C)C(=O)N[C@@]([H])([C@]([H])(O)C)C(=O)N[C@@H](CC1=CN=C[NH]1)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)O InChI=1S/C59H91N19O16S/c1-29(2)22-41(73-51(87)40(18-21-95-5)72-49(85)38(8-6-19-67-58(62)63)70-48(84)37(60)26-45(61)83)54(90)77-47(31(4)80)56(92)78-46(30(3)79)55(91)75-43(25-34-27-66-28-69-34)53(89)71-39(9-7-20-68-59(64)65)50(86)74-42(23-32-10-14-35(81)15-11-32)52(88)76-44(57(93)94)24-33-12-16-36(82)17-13-33/h10-17,27-31,37-44,46-47,79-82H,6-9,18-26,60H2,1-5H3,(H2,61,83)(H,66,69)(H,70,84)(H,71,89)(H,72,85)(H,73,87)(H,74,86)(H,75,91)(H,76,88)(H,77,90)(H,78,92)(H,93,94)(H4,62,63,67)(H4,64,65,68)/t30-,31-,37+,38+,39+,40+,41+,42+,43+,44+,46+,47+/m1/s1 InChIKey=IIXATVUONFAYNG-SZYUZNEFSA-N Bioactivity predicted using molecular docking |
| Database reference: |