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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'ADAM17' and Ligand = 'BDBM50177315'   
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
ADAM17


(Homo sapiens (Human))
BDBM50177315
PNG
(2-[4-(2-Methyl-quinolin-4-ylmethoxy)-phenyl]-1,1-d...)
Show SMILES Cc1cc(COc2ccc(cc2)N2C(CCCS2(=O)=O)C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C22H23N3O5S/c1-15-13-16(19-5-2-3-6-20(19)23-15)14-30-18-10-8-17(9-11-18)25-21(22(26)24-27)7-4-12-31(25,28)29/h2-3,5-6,8-11,13,21,27H,4,7,12,14H2,1H3,(H,24,26)
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 3.70n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50177315
PNG
(2-[4-(2-Methyl-quinolin-4-ylmethoxy)-phenyl]-1,1-d...)
Show SMILES Cc1cc(COc2ccc(cc2)N2C(CCCS2(=O)=O)C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C22H23N3O5S/c1-15-13-16(19-5-2-3-6-20(19)23-15)14-30-18-10-8-17(9-11-18)25-21(22(26)24-27)7-4-12-31(25,28)29/h2-3,5-6,8-11,13,21,27H,4,7,12,14H2,1H3,(H,24,26)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.70n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against TACE


Bioorg Med Chem Lett 16: 1028-31 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.078
BindingDB Entry DOI: 10.7270/Q26Q1WTM
More data for this
Ligand-Target Pair