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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'ADAM17' and Ligand = 'BDBM50342957'   
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))
BDBM50342957
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc(cs1)[C@H]1C=CCN1C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r,c:9|
Show InChI InChI=1S/C23H26N6O4S/c1-14(15-6-8-16(9-7-15)29-12-4-10-25-29)26-21(32)19(30)20(31)22(33)28-11-3-5-18(28)17-13-34-23(24-2)27-17/h3-10,12-14,18-20,30-31H,11H2,1-2H3,(H,24,27)(H,26,32)/t14-,18-,19-,20-/m1/s1
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Article
PubMed
0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342957
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc(cs1)[C@H]1C=CCN1C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r,c:9|
Show InChI InChI=1S/C23H26N6O4S/c1-14(15-6-8-16(9-7-15)29-12-4-10-25-29)26-21(32)19(30)20(31)22(33)28-11-3-5-18(28)17-13-34-23(24-2)27-17/h3-10,12-14,18-20,30-31H,11H2,1-2H3,(H,24,27)(H,26,32)/t14-,18-,19-,20-/m1/s1
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UniProtKB/SwissProt

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UniChem

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Article
PubMed
n/an/a 1.34E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE by cell based assay


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair