BIOPEP-UWM: Report
| ID | 147 |
| 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 | 1409.6156 | Monoisotopic mass | 1408.7126 | |
| EC50 : | 0.00 µM |
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| 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])([C@]([H])(O)C)C(=O)N[C@@]([H])(CCCNC(=N)N)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/C61H96N22O15S/c1-31(2)24-43(80-53(92)42(19-23-99-4)77-50(89)39(8-5-20-71-59(64)65)76-55(94)45(27-35-29-70-30-74-35)79-49(88)38(62)28-47(63)87)56(95)83-48(32(3)84)57(96)78-41(10-7-22-73-61(68)69)51(90)75-40(9-6-21-72-60(66)67)52(91)81-44(25-33-11-15-36(85)16-12-33)54(93)82-46(58(97)98)26-34-13-17-37(86)18-14-34/h11-18,29-32,38-46,48,84-86H,5-10,19-28,62H2,1-4H3,(H2,63,87)(H,70,74)(H,75,90)(H,76,94)(H,77,89)(H,78,96)(H,79,88)(H,80,92)(H,81,91)(H,82,93)(H,83,95)(H,97,98)(H4,64,65,71)(H4,66,67,72)(H4,68,69,73)/t32-,38+,39+,40+,41+,42+,43+,44+,45+,46+,48+/m1/s1 InChIKey=LGWFCYKVRKPRKK-SNAHLUKBSA-N Bioactivity predicted using molecular docking |
| Database reference: |