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BDBM102890 CHEMBL1288211::US8541572, 2283

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

InChI Key: InChIKey=CIMXKGKYBNXAKQ-HSZRJFAPSA-N

Data: 2 KI  1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 102890   
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
ADAM17


(Homo sapiens (Human))
BDBM102890
PNG
(CHEMBL1288211 | US8541572, 2283)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(CC(N)=O)cc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H20N4O5/c1-32-17-7-6-16-12-27(20(29)18(16)11-17)13-23(21(30)25-22(31)26-23)9-8-14-2-4-15(5-3-14)10-19(24)28/h2-7,11H,10,12-13H2,1H3,(H2,24,28)(H2,25,26,30,31)/t23-/m1/s1
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.420n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102890
PNG
(CHEMBL1288211 | US8541572, 2283)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(CC(N)=O)cc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H20N4O5/c1-32-17-7-6-16-12-27(20(29)18(16)11-17)13-23(21(30)25-22(31)26-23)9-8-14-2-4-15(5-3-14)10-19(24)28/h2-7,11H,10,12-13H2,1H3,(H2,24,28)(H2,25,26,30,31)/t23-/m1/s1
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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
US Patent
0.420n/a 139n/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