Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase FKBP5' and Ligand = 'BDBM50432733'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Peptidyl-prolyl cis-trans isomerase FKBP5 (Homo sapiens (Human))	BDBM50432733 (CHEMBL2348593) Show SMILES COc1ccc(OCCN2CC3CCCC(N3S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)C2=O)cc1OC |TLB:8:9:16:12.13.14,THB:31:30:16:12.13.14| Show InChI InChI=1S/C24H27N3O7S2/c1-32-20-9-6-16(12-21(20)33-2)34-11-10-26-14-15-4-3-5-19(23(26)28)27(15)36(30,31)17-7-8-18-22(13-17)35-24(29)25-18/h6-9,12-13,15,19H,3-5,10-11,14H2,1-2H3,(H,25,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.39E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Max Institute of Psychiatry Curated by ChEMBL					Assay Description Binding affinity to human FKBP51 by competitive fluorescence polarization assay				J Med Chem 56: 3922-35 (2013) Article DOI: 10.1021/jm400087k BindingDB Entry DOI: 10.7270/Q2QZ2CC1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP5 (Homo sapiens (Human))	BDBM50432733 (CHEMBL2348593) Show SMILES COc1ccc(OCCN2CC3CCCC(N3S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)C2=O)cc1OC |TLB:8:9:16:12.13.14,THB:31:30:16:12.13.14| Show InChI InChI=1S/C24H27N3O7S2/c1-32-20-9-6-16(12-21(20)33-2)34-11-10-26-14-15-4-3-5-19(23(26)28)27(15)36(30,31)17-7-8-18-22(13-17)35-24(29)25-18/h6-9,12-13,15,19H,3-5,10-11,14H2,1-2H3,(H,25,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.05E+4	n/a	n/a	n/a	n/a	n/a
Max Institute of Psychiatry Curated by ChEMBL					Assay Description Binding affinity to human His-tagged FKBP51 FK1 domain (1 to 140) by isothermal titration calorimetric analysis				J Med Chem 56: 3922-35 (2013) Article DOI: 10.1021/jm400087k BindingDB Entry DOI: 10.7270/Q2QZ2CC1
					More data for this Ligand-Target Pair				3D Structure (crystal)