Ligand |
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| Ligand Name: 3-{[(2S)-1-[(2S)-2-{[(1S)-1-(diphenoxyphosphoryl)-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}propanoic acid | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 | ||
| Standard InChI: InChI=1S/C34H40N3O8P/c1-24(2)32(35-29(38)20-21-31(39)40)34(42)37-22-12-19-28(37)33(41)36-30(23-25-13-6-3-7-14-25)46(43,44-26-15-8-4-9-16-26)45-27-17-10-5-11-18-27/h3-11,13-18,24,28,30,32H,12,19-23H2,1-2H3,(H,35,38)(H,36,41)(H,39,40)/t28-,30-,32-/m0/s1 | ||
| HET Code: VPF | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C34H40N3O8P | Mol. Weight: 649.2553 | logP: 5.0191 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 15 | TPSA: 151.34 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 154 | A | 18.64 | - | Phosphonate |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 10000 nM |