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SMILES: CCC(CC#N)OC(=O)N[C@@H](C)c1cccc(N\C(Nc2ccc(OC)c(OC)c2)=C\[N+]([O-])=O)c1

InChI Key: InChIKey=DWUHPYACLHRXSJ-SHAQZYSPSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 248116   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))		BDBM248116
PNG
(IMPDH II inhibitor, 35)
Show SMILES CCC(CC#N)OC(=O)N[C@@H](C)c1cccc(N\C(Nc2ccc(OC)c(OC)c2)=C\[N+]([O-])=O)c1 |r|
Show InChI InChI=1S/C24H29N5O6/c1-5-20(11-12-25)35-24(30)26-16(2)17-7-6-8-18(13-17)27-23(15-29(31)32)28-19-9-10-21(33-3)22(14-19)34-4/h6-10,13-16,20,27-28H,5,11H2,1-4H3,(H,26,30)/b23-15-/t16-,20?/m0/s1
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n/an/a<3.00E+4n/an/an/an/a8.037



Nycomed



Assay Description
The assay was performed in a 100 μL final volume in 96-well UV plates (Costar, 3635) with a reaction buffer composed of 50 mM Tris-HCl (pH 8.0), 1...

J Enzyme Inhib Med Chem 29: 408-19 (2014)


Article DOI: 10.3109/14756366.2013.793184
BindingDB Entry DOI: 10.7270/Q28P5ZDV
More data for this
Ligand-Target Pair