Ligand |
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| Ligand Name: UAW248 | ||
| Canonical SMILES: c1ccccc1OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC3CC3 | ||
| Standard InChI: InChI=1S/C30H43N5O7/c1-17(2)14-23(34-28(39)24(15-18(3)4)35-30(41)42-21-8-6-5-7-9-21)27(38)33-22(16-19-12-13-31-26(19)37)25(36)29(40)32-20-10-11-20/h5-9,17-20,22-24H,10-16H2,1-4H3,(H,31,37)(H,32,40)(H,33,38)(H,34,39)(H,35,41)/t19-,22-,23-,24-/m0/s1 | ||
| HET Code: UZ4 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C30H43N5O7 | Mol. Weight: 585.3162 | logP: 1.5793 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 15 | TPSA: 171.8 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 145 | A | 15.53 | 15.01 | Ketone |  |
Binding Affinity |
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