Ligand |
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| Ligand Name: TG-0205221 | ||
| Canonical SMILES: c1ccccc1COC(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O | ||
| Standard InChI: InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24+,25+,26+,27+/m1/s1 | ||
| HET Code: NOL | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C32H48N4O7 | Mol. Weight: 600.3523 | logP: 3.1501 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 14 | TPSA: 151.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 145 | A | 19.08 | 14.02 | Aldehyde |  |
Binding Affinity |
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