Ligand |
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| Ligand Name: [1-(5-chloro-4-oxo-4H-3,1-benzoxazin-2-yl)-2-methylpropyl] carbamic acid 1,1-dimethylethyl ester | ||
| Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](C(C)C)c(oc1=O)nc(c12)cccc2Cl | ||
| Standard InChI: InChI=1S/C17H21ClN2O4/c1-9(2)13(20-16(22)24-17(3,4)5)14-19-11-8-6-7-10(18)12(11)15(21)23-14/h6-9,13H,1-5H3,(H,20,22)/t13-/m0/s1 | ||
| HET Code: ICL | PubChem: 196622 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H21ClN2O4 | Mol. Weight: 352.119 | logP: 4.0632 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 3 | TPSA: 81.43 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | SER 195 | A | 20.58 | - | 1,3‐Oxazin‐6‐one |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 0.46 nM |