Ligand |
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| Ligand Name: NS-134 | ||
| Canonical SMILES: COC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C26H41N5O10/c1-13(2)9-15(22(34)28-11-18(32)27-12-19(33)40-5)29-23(35)20-21(41-20)24(36)30-16(10-14(3)4)25(37)31-8-6-7-17(31)26(38)39/h13-17,20-21H,6-12H2,1-5H3,(H,27,32)(H,28,34)(H,29,35)(H,30,36)(H,38,39)/t15-,16-,17-,20-,21-/m0/s1 | ||
| HET Code: EP2 | PubChem: 10257704 | |
| DrugBank: - | ChEMBL: CHEMBL1232542 | |
| Molecular Formula: C26H41N5O10 | Mol. Weight: 583.28534 | logP: -1.7034 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 15 | TPSA: 212.84 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 29 | A | 18.36 | 13.97 | Epoxide |  |
Binding Affinity |
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