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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 = 'BDBM50136472'   
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))		BDBM50136472
PNG
(CHEMBL3038082 | [(40-OH) MeLeu]4-CsA derivatives)
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)O)N(C)C(=O)[C@@H](SCCN2CCCCC2)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H124N12O13S/c1-25-27-31-45(13)56(82)55-60(86)72-48(26-2)62(88)80(24)68(95-35-34-81-32-29-28-30-33-81)67(93)77(21)52(39-69(16,17)94)59(85)73-53(43(9)10)65(91)74(18)49(36-40(3)4)58(84)70-46(14)57(83)71-47(15)61(87)75(19)50(37-41(5)6)63(89)76(20)51(38-42(7)8)64(90)78(22)54(44(11)12)66(92)79(55)23/h25,27,40-56,68,82,94H,26,28-39H2,1-24H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b27-25+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-,68-/m1/s1
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MMDB

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PubMed
n/an/a 19.5n/an/an/an/an/an/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
More data for this
Ligand-Target Pair