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2 similar compounds to monomer 50323087

Compile data set for download or QSAR
Wt: 319.2
BDBM50323091
Wt: 361.3
BDBM50323092

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50323091,50323092   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin S


(Homo sapiens (Human))
BDBM50323091
PNG
(2-(4-methoxy-3-(trifluoromethyl)phenyl)-9H-purine-...)
Show SMILES COc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2[nH]cnc2n1
Show InChI InChI=1S/C14H8F3N5O/c1-23-10-3-2-7(4-8(10)14(15,16)17)12-21-9(5-18)11-13(22-12)20-6-19-11/h2-4,6H,1H3,(H,19,20,21,22)
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PC cid
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Article
PubMed
n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50323092
PNG
(2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9-ethyl-9H-...)
Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2ncn(CC)c2n1
Show InChI InChI=1S/C17H14F3N5O/c1-3-25-9-22-14-12(8-21)23-15(24-16(14)25)10-5-6-13(26-4-2)11(7-10)17(18,19)20/h5-7,9H,3-4H2,1-2H3
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Article
PubMed
n/an/a 2.29E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50323091
PNG
(2-(4-methoxy-3-(trifluoromethyl)phenyl)-9H-purine-...)
Show SMILES COc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2[nH]cnc2n1
Show InChI InChI=1S/C14H8F3N5O/c1-23-10-3-2-7(4-8(10)14(15,16)17)12-21-9(5-18)11-13(22-12)20-6-19-11/h2-4,6H,1H3,(H,19,20,21,22)
PDB
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Article
PubMed
n/an/a 630n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323092
PNG
(2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9-ethyl-9H-...)
Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2ncn(CC)c2n1
Show InChI InChI=1S/C17H14F3N5O/c1-3-25-9-22-14-12(8-21)23-15(24-16(14)25)10-5-6-13(26-4-2)11(7-10)17(18,19)20/h5-7,9H,3-4H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair