Ligand |
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| Ligand Name: ethyl (2E,4S)-4-[(2S)-2-[(2S,3R)-3-(tert-butoxy)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanamido]-3-phenylpropanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCC3c(cccc4)c4c(c35)cccc5 | ||
| Standard InChI: InChI=1S/C43H52N4O8/c1-6-53-37(48)21-20-30(25-29-22-23-44-39(29)49)45-40(50)36(24-28-14-8-7-9-15-28)46-41(51)38(27(2)55-43(3,4)5)47-42(52)54-26-35-33-18-12-10-16-31(33)32-17-11-13-19-34(32)35/h7-21,27,29-30,35-36,38H,6,22-26H2,1-5H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/b21-20+/t27-,29+,30-,36+,38+/m1/s1 | ||
| HET Code: G84 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C43H52N4O8 | Mol. Weight: 752.37854 | logP: 4.9551 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 16 | TPSA: 161.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 20.64 | 14.96 | Vinyl Carbonyl |  |
Binding Affinity |
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