Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase A' and Ligand = 'BDBM50136481'   

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 A (Homo sapiens (Human))	BDBM50136481 (CHEMBL3038088 | Cyclosporin A analogue) Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](SCCN2CCCCC2)N(C)C1=O)C(C)C Show InChI InChI=1S/C69H124N12O12S/c1-25-27-31-46(15)57(82)56-61(86)72-49(26-2)63(88)80(24)69(94-35-34-81-32-29-28-30-33-81)68(93)75(19)51(37-41(5)6)60(85)73-54(44(11)12)66(91)74(18)50(36-40(3)4)59(84)70-47(16)58(83)71-48(17)62(87)76(20)52(38-42(7)8)64(89)77(21)53(39-43(9)10)65(90)78(22)55(45(13)14)67(92)79(56)23/h25,27,40-57,69,82H,26,28-39H2,1-24H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b27-25+/t46-,47+,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-,69-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Centre de Recherche de Paris Curated by ChEMBL					Assay Description Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.				Bioorg Med Chem Lett 13: 4415-9 (2003) BindingDB Entry DOI: 10.7270/Q2183715
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