Ligand |
||
 | ||
| Ligand Name: Z-d-Dpa-Pro-Mpgp(OPh)2 | ||
| Canonical SMILES: c1ccccc1OP(=O)(Oc2ccccc2)[C@@H](CCCOC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](C(c4ccccc4)c5ccccc5)NC(=O)OCc6ccccc6 | ||
| Standard InChI: InChI=1S/C45H48N3O8P/c1-53-32-18-30-40(57(52,55-37-25-13-5-14-26-37)56-38-27-15-6-16-28-38)46-43(49)39-29-17-31-48(39)44(50)42(47-45(51)54-33-34-19-7-2-8-20-34)41(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h2-16,19-28,39-42H,17-18,29-33H2,1H3,(H,46,49)(H,47,51)/t39-,40-,42+/m0/s1 | ||
| HET Code: PHV | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C45H48N3O8P | Mol. Weight: 789.31793 | logP: 8.3245 |
| HBD: 2 | HBA: 8 | |
| #Rotatable Bonds: 18 | TPSA: 132.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 195 | H | 18.9 | - | Phosphonate |  |
Binding Affinity |
||
- |