Ligand |
||
 | ||
| Ligand Name: CBZ-ASP-GLU-VAL-azaASP-EP-CO-N(CH2PH)2 | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)[C@H]1O[C@@H]1C(=O)N(Cc1ccccc1)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C42H48N6O14/c1-25(2)34(45-37(55)29(18-19-31(49)50)43-38(56)30(20-32(51)52)44-42(60)61-24-28-16-10-5-11-17-28)39(57)46-48(23-33(53)54)41(59)36-35(62-36)40(58)47(21-26-12-6-3-7-13-26)22-27-14-8-4-9-15-27/h3-17,25,29-30,34-36H,18-24H2,1-2H3,(H,43,56)(H,44,60)(H,45,55)(H,46,57)(H,49,50)(H,51,52)(H,53,54)/t29-,30-,34-,35-,36-/m0/s1 | ||
| HET Code: MY1 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C42H48N6O14 | Mol. Weight: 860.3229 | logP: 1.1873 |
| HBD: 7 | HBA: 11 | |
| #Rotatable Bonds: 22 | TPSA: 290.68 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 163 | A | 19.53 | 14.45 | Epoxide |  |
Binding Affinity |
||
- |