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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'ADAM17' and Ligand = 'BDBM50113045'   
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))
BDBM50113045
PNG
((2R,5R)-1-[4-(2-Ethyl-benzyloxy)-benzenesulfonyl]-...)
Show SMILES CCc1ccccc1COc1ccc(cc1)S(=O)(=O)N1C[C@H](O)CC[C@@H]1C(=O)NO
Show InChI InChI=1S/C21H26N2O6S/c1-2-15-5-3-4-6-16(15)14-29-18-8-10-19(11-9-18)30(27,28)23-13-17(24)7-12-20(23)21(25)22-26/h3-6,8-11,17,20,24,26H,2,7,12-14H2,1H3,(H,22,25)/t17-,20-/m1/s1
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Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 12: 1387-90 (2002)


Article DOI: 10.1016/s0960-894x(02)00183-x
BindingDB Entry DOI: 10.7270/Q2GQ6X30
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50113045
PNG
((2R,5R)-1-[4-(2-Ethyl-benzyloxy)-benzenesulfonyl]-...)
Show SMILES CCc1ccccc1COc1ccc(cc1)S(=O)(=O)N1C[C@H](O)CC[C@@H]1C(=O)NO
Show InChI InChI=1S/C21H26N2O6S/c1-2-15-5-3-4-6-16(15)14-29-18-8-10-19(11-9-18)30(27,28)23-13-17(24)7-12-20(23)21(25)22-26/h3-6,8-11,17,20,24,26H,2,7,12-14H2,1H3,(H,22,25)/t17-,20-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay


Bioorg Med Chem Lett 12: 1387-90 (2002)


Article DOI: 10.1016/s0960-894x(02)00183-x
BindingDB Entry DOI: 10.7270/Q2GQ6X30
More data for this
Ligand-Target Pair