Ligand |
||
 | ||
| Ligand Name: 6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile | ||
| HET ID: 58O | PubChem: 90405035 | |
| DrugBank: - | ChEMBL: CHEMBL3780810 | |
| Canonical SMILES: COc1cc2[nH]c(cc2cc1CN1CCC(CC1)Nc1ncnc2c1cc(s2)CC(F)(F)F)C#N | ||
| Standard InChI: InChI=1S/C24H23F3N6OS/c1-34-21-9-20-14(7-17(11-28)31-20)6-15(21)12-33-4-2-16(3-5-33)32-22-19-8-18(10-24(25,26)27)35-23(19)30-13-29-22/h6-9,13,16,31H,2-5,10,12H2,1H3,(H,29,30,32) | ||
| Molecular Formula: C24H23F3N6OS | Mol. Weight: 500.5392 | Heavy Atoms: 35 |
| Charge: 0 | Is Chiral: False | logP: 5.24508 |
| HBD: 2 | HBA: 7 | TPSA: 118.1 |
| #Bonds: 40 | #Rotatable Bonds: 7 | Shape Complexity: 0.39130434 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| Binding MOAD | IC50 : 22 nM |