BIOPEP-UWM: Report
| ID | 179 |
| Name | Acetylcholinesterase inhibitor |
| sequence |
| Function: | |||
| Predicted ligand of Acetylcholinesterase (EC 3.1.1.7) (PDB ID: 4BDT) | |||
| Number of residues | 8 |
Activity code | ache |
| Activity : | AChE inhibitor |
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| Chemical mass | 1077.2587 | Monoisotopic mass | 1076.5533 | |
| 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])(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)O InChI=1S/C46H76N16O12S/c1-23(2)18-32(58-39(68)31(14-17-75-5)56-37(66)29(47)8-6-15-53-45(48)49)41(70)61-36(25(4)64)43(72)62-35(24(3)63)42(71)59-33(20-27-21-52-22-55-27)40(69)57-30(9-7-16-54-46(50)51)38(67)60-34(44(73)74)19-26-10-12-28(65)13-11-26/h10-13,21-25,29-36,63-65H,6-9,14-20,47H2,1-5H3,(H,52,55)(H,56,66)(H,57,69)(H,58,68)(H,59,71)(H,60,67)(H,61,70)(H,62,72)(H,73,74)(H4,48,49,53)(H4,50,51,54)/t24-,25-,29+,30+,31+,32+,33+,34+,35+,36+/m1/s1 InChIKey=HAQDWPZRNXUQPR-LUHDXOLBSA-N Bioactivity predicted using molecular docking |
| Database reference: |