Ligand |
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| Ligand Name: 1-acetyl-L-prolyl-L-valyl-L-tyrosyl-3-methyl-L-valyl-N~1~-[(1R)-1-phosphonoethyl]-L-glutamamide | ||
| Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)P(=O)(Oc3ccccc3)Oc4ccccc4 | ||
| Standard InChI: InChI=1S/C46H62N7O11P/c1-28(2)39(51-43(59)37-19-14-26-53(37)30(4)54)44(60)50-36(27-31-20-22-32(55)23-21-31)42(58)52-40(46(5,6)7)45(61)49-35(24-25-38(47)56)41(57)48-29(3)65(62,63-33-15-10-8-11-16-33)64-34-17-12-9-13-18-34/h8-13,15-18,20-23,28-29,35-37,39-40,55H,14,19,24-27H2,1-7H3,(H2,47,56)(H,48,57)(H,49,61)(H,50,60)(H,51,59)(H,52,58)/t29-,35+,36+,37+,39+,40-/m1/s1 | ||
| HET Code: GG7 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C46H62N7O11P | Mol. Weight: 919.4245 | logP: 3.6657 |
| HBD: 7 | HBA: 11 | |
| #Rotatable Bonds: 21 | TPSA: 264.66 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 114 | A | 14.61 | - | Phosphonate |  |
Binding Affinity |
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