Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase A' and Ligand = 'BDBM50136484'   

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))	BDBM50136484 (CHEMBL2407581 | Cyclosporin A analogue) Show SMILES [H][C@@]1([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](SCCN(CC)CC)N(C)C(=O)[C@H](CC)NC1=O)C(C)C |r| Show InChI InChI=1S/C68H124N12O12S/c1-27-31-32-45(17)56(81)55-60(85)71-48(28-2)62(87)79(26)68(93-34-33-80(29-3)30-4)67(92)74(21)50(36-40(7)8)59(84)72-53(43(13)14)65(90)73(20)49(35-39(5)6)58(83)69-46(18)57(82)70-47(19)61(86)75(22)51(37-41(9)10)63(88)76(23)52(38-42(11)12)64(89)77(24)54(44(15)16)66(91)78(55)25/h27,31,39-56,68,81H,28-30,32-38H2,1-26H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b31-27+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-,68-/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	15	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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