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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 = 'BDBM50136488'   
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))		BDBM50136488
PNG
(CHEMBL3038086 | [(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](SCCO)N(C)C1=O)C(C)C
Show InChI InChI=1S/C64H115N11O14S/c1-25-27-28-40(13)51(77)50-55(81)67-43(26-2)57(83)75(24)63(90-30-29-76)62(88)72(21)47(34-64(16,17)89)54(80)68-48(38(9)10)60(86)69(18)44(31-35(3)4)53(79)65-41(14)52(78)66-42(15)56(82)70(19)45(32-36(5)6)58(84)71(20)46(33-37(7)8)59(85)73(22)49(39(11)12)61(87)74(50)23/h25,27,35-51,63,76-77,89H,26,28-34H2,1-24H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,63-/m1/s1
PDB
MMDB

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PubMed
n/an/a 959n/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