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SMILES: COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCN(CC3)C3CC3)C(=O)c2c1

InChI Key: InChIKey=YUGMBDCSAGEZFY-SNSSHHSLSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 102840   
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
Tumor necrosis factor


(Homo sapiens (Human))		BDBM102840
PNG
(US8541572, 922)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCN(CC3)C3CC3)C(=O)c2c1 |r|
Show InChI InChI=1S/C29H30N6O5/c1-40-23-9-6-21-17-35(26(36)24(21)16-23)18-29(27(37)30-28(38)31-29)11-10-19-2-4-20(5-3-19)25(32-39)34-14-12-33(13-15-34)22-7-8-22/h2-6,9,16,22,25H,7-8,12-15,17-18H2,1H3,(H2,30,31,37,38)/t25?,29-/m1/s1
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Similars
US Patent
 0.0720n/a 92n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.

US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair