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BDBM102789 US8541572, 2220

SMILES: COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cc(ccc3C)C(N)=O)C(=O)c2c1

InChI Key: InChIKey=GKEDTIQTQJSZAC-HSZRJFAPSA-N

Data: 1 KI  1 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 102789   
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))
BDBM102789
PNG
(US8541572, 2220)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cc(ccc3C)C(N)=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H20N4O5/c1-13-3-4-15(19(24)28)9-14(13)7-8-23(21(30)25-22(31)26-23)12-27-11-16-5-6-17(32-2)10-18(16)20(27)29/h3-6,9-10H,11-12H2,1-2H3,(H2,24,28)(H2,25,26,30,31)/t23-/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem
US Patent
0.150n/a 417n/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