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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 B' and Ligand = 'BDBM50030536'   
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 B


(Homo sapiens (Human))		BDBM50030536
PNG
(CHEMBL3344498 | US9566312, Compound 2.5.3)
Show SMILES [H][C@@]1([C@H](C)CN2CC3CCC(C2)O3)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=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](NC1=O)C(C)C |r|
Show InChI InChI=1S/C68H120N12O13/c1-25-27-28-42(13)57(81)56-61(85)71-49(26-2)64(88)73(18)46(17)63(87)78(23)55(43(14)34-80-35-47-29-30-48(36-80)93-47)60(84)72-53(40(9)10)67(91)74(19)50(31-37(3)4)59(83)69-44(15)58(82)70-45(16)62(86)75(20)51(32-38(5)6)65(89)76(21)52(33-39(7)8)66(90)77(22)54(41(11)12)68(92)79(56)24/h25,27,37-57,81H,26,28-36H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t42-,43-,44+,45-,46-,47?,48?,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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Similars
US Patent
n/an/an/a 1.80n/an/an/a7.4n/a



Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...

US Patent US9566312 (2017)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair