Ligand |
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| Ligand Name: inhibitor ZED1630 | ||
| Canonical SMILES: Cc1scc(n1)C(=O)N[C@@H](CC/C=C/C(=O)OC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2[C@@H](CCC2)C(=O)N[C@H](C(=O)N)Cc3c[nH]c(c34)cccc4 | ||
| Standard InChI: InChI=1S/C43H59N9O9S/c1-23(2)19-32(43(60)52-18-12-16-34(52)41(58)49-31(37(44)54)20-27-21-45-29-14-9-8-13-28(27)29)50-42(59)36(24(3)4)51-38(55)25(5)46-39(56)30(15-10-11-17-35(53)61-7)48-40(57)33-22-62-26(6)47-33/h8-9,11,13-14,17,21-25,30-32,34,36,45H,10,12,15-16,18-20H2,1-7H3,(H2,44,54)(H,46,56)(H,48,57)(H,49,58)(H,50,59)(H,51,55)/b17-11+/t25-,30-,31-,32-,34-,36-/m0/s1 | ||
| HET Code: 1TX | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C43H59N9O9S | Mol. Weight: 877.41565 | logP: 1.92082 |
| HBD: 7 | HBA: 11 | |
| #Rotatable Bonds: 21 | TPSA: 263.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 314 | A | 13.93 | 19.8 | Vinyl Carbonyl |  |
Binding Affinity |
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