Ligand |
||
 | ||
| Ligand Name: wortmannin | ||
| Canonical SMILES: COC[C@H]1OC(=O)c(c2[C@]13C)coc2C(=O)C4=C3[C@H](OC(=O)C)C[C@@]5(C)[C@H]4CCC5=O | ||
| Standard InChI: InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1 | ||
| HET Code: KWT | PubChem: 312145 | |
| DrugBank: DB08059 | ChEMBL: CHEMBL428496 | |
| Molecular Formula: C23H24O8 | Mol. Weight: 428.14713 | logP: 2.5364 |
| HBD: 0 | HBA: 8 | |
| #Rotatable Bonds: 3 | TPSA: 109.11 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | LYS 833 | A | 16.4 | 8.27 | Furan |  |
Binding Affinity |
|
| Database Name | Value |
| BindingDB | IC50 : 55000 nM , IC50 : 19 nM , IC50 : 89 nM , IC50 : 5 nM , IC50 : 55 nM , Kd : 15 nM |