Compile Data Set for Download or QSAR
Found 2 Enz. Inhib. hit(s) for PDB: 4JFK
TargetPeptidyl-prolyl cis-trans isomerase FKBP5(Homo sapiens (Human))
Max Institute of Psychiatry

Curated by ChEMBL
LigandPNGBDBM50432732(CHEMBL2348594)
Show SMILES COc1ccc(OCCN2CCC3CCCC(N3S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)C2=O)cc1OC
Show InChI InChI=1S/C25H29N3O7S2/c1-33-21-9-6-17(14-22(21)34-2)35-13-12-27-11-10-16-4-3-5-20(24(27)29)28(16)37(31,32)18-7-8-19-23(15-18)36-25(30)26-19/h6-9,14-16,20H,3-5,10-13H2,1-2H3,(H,26,30)
Affinity DataKi:  300nMAssay Description:Binding affinity to human FKBP51 by competitive fluorescence polarization assayMore data for this Ligand-Target Pair
TargetPeptidyl-prolyl cis-trans isomerase FKBP5(Homo sapiens (Human))
Max Institute of Psychiatry

Curated by ChEMBL
LigandPNGBDBM50432732(CHEMBL2348594)
Show SMILES COc1ccc(OCCN2CCC3CCCC(N3S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)C2=O)cc1OC
Show InChI InChI=1S/C25H29N3O7S2/c1-33-21-9-6-17(14-22(21)34-2)35-13-12-27-11-10-16-4-3-5-20(24(27)29)28(16)37(31,32)18-7-8-19-23(15-18)36-25(30)26-19/h6-9,14-16,20H,3-5,10-13H2,1-2H3,(H,26,30)
Affinity DataKd:  360nMAssay Description:Binding affinity to human His-tagged FKBP51 FK1 domain (1 to 140) by isothermal titration calorimetric analysisMore data for this Ligand-Target Pair