Ligand |
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| Ligand Name: (1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | ||
| Canonical SMILES: CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(CC1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(O)(=O)=O | ||
| Standard InChI: InChI=1S/C31H48N4O10S/c1-20(2)17-23(26(37)33-24(27(38)46(41,42)43)18-22-11-14-32-25(22)36)34-28(39)44-31(19-21-9-7-6-8-10-21)12-15-35(16-13-31)29(40)45-30(3,4)5/h6-10,20,22-24,27,38H,11-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42,43)/t22-,23-,24-,27+/m0/s1 | ||
| HET Code: AVY | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C31H48N4O10S | Mol. Weight: 668.30914 | logP: 2.3569 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 12 | TPSA: 200.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 148 | A | 18.94 | 15.84 | Alpha-Hydroxy Sulfonic Acid |  |
Binding Affinity |
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