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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 = 'BDBM50136483'   
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))		BDBM50136483
PNG
(CHEMBL3038083 | [(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](SCCN(C)C(C)(C)C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H126N12O13S/c1-29-31-32-44(13)55(82)54-59(86)72-47(30-2)61(88)81(28)67(95-34-33-74(21)68(16,17)18)66(93)78(25)51(38-69(19,20)94)58(85)73-52(42(9)10)64(91)75(22)48(35-39(3)4)57(84)70-45(14)56(83)71-46(15)60(87)76(23)49(36-40(5)6)62(89)77(24)50(37-41(7)8)63(90)79(26)53(43(11)12)65(92)80(54)27/h29,31,39-55,67,82,94H,30,32-38H2,1-28H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b31-29+/t44-,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-,67-/m1/s1
PDB
MMDB

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PubMed
n/an/a 43n/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