BIOPEP-UWM: Report
| ID | 165 |
| 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 | 1364.5030 | Monoisotopic mass | 1363.6120 | |
| 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=C[NH]C2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@]([H])(CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1))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/C72H81N15O13/c1-40(88)63(70(98)86-61(71(99)100)35-46-38-79-55-19-10-7-16-51(46)55)87-69(97)60(34-45-37-78-54-18-9-6-15-50(45)54)85-67(95)58(31-42-21-25-47(89)26-22-42)81-62(91)39-80-65(93)57(30-41-12-3-2-4-13-41)84-66(94)56(20-11-29-76-72(74)75)82-68(96)59(32-43-23-27-48(90)28-24-43)83-64(92)52(73)33-44-36-77-53-17-8-5-14-49(44)53/h2-10,12-19,21-28,36-38,40,52,56-61,63,77-79,88-90H,11,20,29-35,39,73H2,1H3,(H,80,93)(H,81,91)(H,82,96)(H,83,92)(H,84,94)(H,85,95)(H,86,98)(H,87,97)(H,99,100)(H4,74,75,76)/t40-,52+,56+,57+,58+,59+,60+,61+,63+/m1/s1 InChIKey=XBQCBEBVKYUQDD-BSWDNLFDSA-N Bioactivity predicted using molecular docking |
| Database reference: |