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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase A' and Ligand = 'BDBM50440297'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM50440297
PNG
(CHEMBL2424817)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(cc3[nH]2)C(=O)OC)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)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C68H113N13O14/c1-25-45-63(89)75(17)34-53(82)76(18)48(28-35(2)3)60(86)74-54(39(10)11)66(92)77(19)49(29-36(4)5)59(85)69-42(15)58(84)70-43(16)62(88)78(20)50(30-37(6)7)64(90)79(21)51(31-38(8)9)65(91)80(22)55(40(12)13)67(93)81(23)56(61(87)73-45)57(83)41(14)32-52-71-46-27-26-44(68(94)95-24)33-47(46)72-52/h26-27,33,35-43,45,48-51,54-57,83H,25,28-32,34H2,1-24H3,(H,69,85)(H,70,84)(H,71,72)(H,73,87)(H,74,86)/t41-,42+,43-,45+,48+,49+,50+,51+,54+,55+,56+,57-/m1/s1
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Article
PubMed
 12n/an/an/an/an/an/an/an/a



Max-Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate

J Med Chem 56: 7302-11 (2013)


Article DOI: 10.1021/jm4007577
BindingDB Entry DOI: 10.7270/Q2NK3GGK
More data for this
Ligand-Target Pair