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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Disintegrin and metalloproteinase domain-containing protein 17' and Ligand = 'BDBM50342952'   
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
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50342952
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(cc2)-n2cccn2)c(s1)C#N |r|
Show InChI InChI=1S/C24H27N7O4S/c1-14(15-6-8-16(9-7-15)31-12-4-10-27-31)28-22(34)20(32)21(33)23(35)30-11-3-5-17(30)19-18(13-25)36-24(26-2)29-19/h4,6-10,12,14,17,20-21,32-33H,3,5,11H2,1-2H3,(H,26,29)(H,28,34)/t14-,17-,20-,21-/m1/s1
PDB
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Article
PubMed
2n/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
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50342952
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(cc2)-n2cccn2)c(s1)C#N |r|
Show InChI InChI=1S/C24H27N7O4S/c1-14(15-6-8-16(9-7-15)31-12-4-10-27-31)28-22(34)20(32)21(33)23(35)30-11-3-5-17(30)19-18(13-25)36-24(26-2)29-19/h4,6-10,12,14,17,20-21,32-33H,3,5,11H2,1-2H3,(H,26,29)(H,28,34)/t14-,17-,20-,21-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.04E+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