Ligand |
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| Ligand Name: (4S)‐4‐[(2S)‐2‐{[(benzyloxy)carbonyl]amino}‐3‐carboxylatopropanamido]‐4‐{[(1S)‐1‐[N'‐(carboxylatomethyl)‐N'‐[(2E)‐4‐ethoxy‐4‐oxobut‐2‐enoyl]hydrazinecarbonyl]‐2‐methylpropyl]carbamoyl}butanoate | ||
| Canonical SMILES: CCOC(=O)\C=C\C(=O)N(CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(C)C | ||
| Standard InChI: InChI=1S/C30H39N5O14/c1-4-48-25(43)13-11-21(36)35(15-24(41)42)34-29(46)26(17(2)3)33-27(44)19(10-12-22(37)38)31-28(45)20(14-23(39)40)32-30(47)49-16-18-8-6-5-7-9-18/h5-9,11,13,17,19-20,26H,4,10,12,14-16H2,1-3H3,(H,31,45)(H,32,47)(H,33,44)(H,34,46)(H,37,38)(H,39,40)(H,41,42)/b13-11+/t19-,20-,26-/m0/s1 | ||
| HET Code: AA1 | PubChem: 11411389 | |
| DrugBank: - | ChEMBL: CHEMBL300991 | |
| Molecular Formula: C30H39N5O14 | Mol. Weight: 693.2493 | logP: -0.6898 |
| HBD: 7 | HBA: 11 | |
| #Rotatable Bonds: 19 | TPSA: 284.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 163 | A | 17.25 | 13.94 | Vinyl Carbonyl |  |
Binding Affinity |
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