Ligand |
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| Ligand Name: MOR-LEU-HPQ | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCCN)P(=O)(Oc1ccccc1)Oc1ccccc1 | ||
| Standard InChI: InChI=1S/C31H43N4O8P/c1-22(2)29(33-26(36)18-19-28(37)38)31(40)35-21-11-16-25(35)30(39)34-27(17-9-10-20-32)44(41,42-23-12-5-3-6-13-23)43-24-14-7-4-8-15-24/h3-8,12-15,22,25,27,29H,9-11,16-21,32H2,1-2H3,(H,33,36)(H,34,39)(H,37,38)/t25-,27-,29-/m0/s1 | ||
| HET Code: 0H8 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C31H43N4O8P | Mol. Weight: 630.28186 | logP: 3.9054 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 17 | TPSA: 177.36 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 195 | A | 16.17 | - | Phosphonate |  |
Binding Affinity |
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