Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase FKBP1A' and Ligand = 'BDBM50071466'   

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 FKBP1A (Homo sapiens (Human))	BDBM50071466 (Ascomycin derivative | CHEMBL386482) Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](OCc2nccn2Cc2ccccc2)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C54H79N3O12/c1-10-40-25-33(2)24-34(3)26-46(65-8)50-47(66-9)28-36(5)54(63,69-50)51(60)52(61)57-22-15-14-18-41(57)53(62)68-49(37(6)42(58)30-43(40)59)35(4)27-39-19-20-44(45(29-39)64-7)67-32-48-55-21-23-56(48)31-38-16-12-11-13-17-38/h11-13,16-17,21,23,25,27,34,36-37,39-42,44-47,49-50,58,63H,10,14-15,18-20,22,24,26,28-32H2,1-9H3/b33-25+,35-27+/t34-,36+,37+,39-,40+,41-,42-,44+,45+,46-,47-,49+,50+,54+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	7.40	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity of the compound for FK506 binding protein 12 using [3H]-dihydro FK-506 radioligand was determined				Bioorg Med Chem Lett 8: 2253-8 (1999) BindingDB Entry DOI: 10.7270/Q22V2F8K
					More data for this Ligand-Target Pair