Ligand |
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| Ligand Name: GR179849 | ||
| Canonical SMILES: CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@@H]3[C@H](Cc2c1)OC(=O)[C@@H]3CCCCC(N)=N | ||
| Standard InChI: InChI=1S/C27H33N3O3/c1-3-30(4-2)26(31)19-9-7-8-17(14-19)18-12-13-21-20(15-18)16-23-25(21)22(27(32)33-23)10-5-6-11-24(28)29/h7-9,12-15,22-23,25H,3-6,10-11,16H2,1-2H3,(H3,28,29)/t22-,23+,25+/m1/s1 | ||
| HET Code: GR1 | PubChem: 100941203 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H33N3O3 | Mol. Weight: 447.2522 | logP: 4.51327 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 9 | TPSA: 96.48 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | SER 195 | B | 20.56 | - | Gamma-Lactone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 8 nM |