Ligand |
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| Ligand Name: Boc-Ala-Ala-Pro-(OPh)Pval-Lac-Ala-OMe | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)[P@@](=O)(O[C@@H](C)C(=O)N[C@@H](C)C(O)=O)Oc1ccccc1 | ||
| Standard InChI: InChI=1S/C32H50N5O11P/c1-18(2)28(49(45,48-23-14-11-10-12-15-23)47-22(6)26(39)34-21(5)30(42)43)36-27(40)24-16-13-17-37(24)29(41)20(4)33-25(38)19(3)35-31(44)46-32(7,8)9/h10-12,14-15,18-22,24,28H,13,16-17H2,1-9H3,(H,33,38)(H,34,39)(H,35,44)(H,36,40)(H,42,43)/t19-,20-,21-,22-,24-,28+,49+/m0/s1 | ||
| HET Code: PVA | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C32H50N5O11P | Mol. Weight: 711.32446 | logP: 2.7601 |
| HBD: 5 | HBA: 10 | |
| #Rotatable Bonds: 15 | TPSA: 218.77 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 195 | B | None | - | Phosphonate |  |
Binding Affinity |
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