Ligand |
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| Ligand Name: N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide | ||
| Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O | ||
| Standard InChI: InChI=1S/C21H33F2N3O9/c1-10(2)8-13(18(31)24-12(9-14(22)23)16(29)19(32)33)25-17(30)11(6-7-15(27)28)26-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t11-,12-,13-/m0/s1 | ||
| HET Code: 2ZF | PubChem: 487918 | |
| DrugBank: - | ChEMBL: CHEMBL163917 | |
| Molecular Formula: C21H33F2N3O9 | Mol. Weight: 509.21848 | logP: 1.0691 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 14 | TPSA: 188.2 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 139 | A | 16.37 | - | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 330 nM |