Ligand |
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| Ligand Name: ME569 | ||
| Canonical SMILES: c1cccc(c12)C(C)(C)C(\N2C)=C/C=C/C=C/C(C3(C)C)=[N+](c(c34)cccc4)CCCCCC(=O)NCc5cn(nn5)C[C@@H]([C@@H](O6)[C@@H]67)[C@@H](O)[C@H](O)[C@H]7O | ||
| Standard InChI: InChI=1S/C42H52N6O5/c1-41(2)29-16-11-13-18-31(29)46(5)33(41)20-8-6-9-21-34-42(3,4)30-17-12-14-19-32(30)48(34)23-15-7-10-22-35(49)43-24-27-25-47(45-44-27)26-28-36(50)37(51)38(52)40-39(28)53-40/h6,8-9,11-14,16-21,25,28,36-40,50-52H,7,10,15,22-24,26H2,1-5H3/p+1/t28-,36-,37+,38-,39-,40+/m1/s1 | ||
| HET Code: HKW | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C42H53N6O5+ | Mol. Weight: 721.40717 | logP: 4.4349 |
| HBD: 4 | HBA: 9 | |
| #Rotatable Bonds: 13 | TPSA: 139.28 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | GLU 340 | A | 20.98 | 9.3 | Epoxide |  |
Binding Affinity |
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