Ligand |
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| Ligand Name: inhibitor ZED2360 | ||
| Canonical SMILES: C=COC(=O)c1scc(n1)C(=O)N[C@@H](CC/C=C/C(=O)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N2[C@@H](CCC2)C(=O)N[C@H](C(=O)N3[C@H](C)CCC3)Cc4c[nH]c(c45)cccc5 | ||
| Standard InChI: InChI=1S/C54H75N9O11S/c1-10-33(7)45(61-47(66)39(26-31(3)4)57-46(65)38(21-14-15-23-44(64)73-9)56-48(67)42-30-75-51(60-42)54(72)74-11-2)50(69)59-40(27-32(5)6)53(71)63-25-17-22-43(63)49(68)58-41(52(70)62-24-16-18-34(62)8)28-35-29-55-37-20-13-12-19-36(35)37/h11-13,15,19-20,23,29-34,38-41,43,45,55H,2,10,14,16-18,21-22,24-28H2,1,3-9H3,(H,56,67)(H,57,65)(H,58,68)(H,59,69)(H,61,66)/b23-15+/t33-,34+,38-,39-,40-,41-,43-,45-/m0/s1 | ||
| HET Code: 1TX | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C54H75N9O11S | Mol. Weight: 1057.5306 | logP: 4.8546 |
| HBD: 6 | HBA: 13 | |
| #Rotatable Bonds: 26 | TPSA: 267.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 314 | A | 14.25 | - | Vinyl Carbonyl |  |
Binding Affinity |
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