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PDB code 3G42

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
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

  (279/281 > 99%)
(Homo sapiens (Human))
BDBM50279256
PNG
(CHEMBL527018 | D-2-(4-(but-2-ynyloxy)phenylsulfona...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N[C@H](Cc1c[nH]c2ccc(C)cc12)C(O)=O
Show InChI InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1
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Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE by FRET assay


Bioorg Med Chem 17: 3857-65 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17

  (279/281 > 99%)
(Homo sapiens (Human))
BDBM50279255
PNG
(2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(5-methyl...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)NC(Cc1c[nH]c2ccc(C)cc12)C(O)=O
Show InChI InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)
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Article
PubMed
n/an/a 280n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE by FRET assay


Bioorg Med Chem 17: 3857-65 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TNF-alpha


()
BDBM50279256
PNG
(CHEMBL527018 | D-2-(4-(but-2-ynyloxy)phenylsulfona...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N[C@H](Cc1c[nH]c2ccc(C)cc12)C(O)=O
Show InChI InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 7.80E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in mouse Raw264.7 cells assessed as inhibition of LPS-induced TNFalpha production treated 1 hr before LPS challenge measured 4 hrs...


Bioorg Med Chem 17: 3857-65 (2009)

More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output