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PubMed code 19883100

Compile data set for download or QSAR
Found 3 hits of 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
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50303157
PNG
(3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridin-3-yl)meth...)
Show SMILES Nc1ccc2c(COc3cc(F)c(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1
Show InChI InChI=1S/C20H12Cl2FN5O2/c21-11-3-10(8-24)4-13(5-11)30-17-7-12(6-15(23)19(17)22)29-9-16-14-1-2-18(25)26-20(14)28-27-16/h1-7H,9H2,(H3,25,26,27,28)
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Article
PubMed
n/an/a 4.40E+3n/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 52: 7163-9 (2009)


Article DOI: 10.1021/jm901230r
BindingDB Entry DOI: 10.7270/Q24B31D7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50303157
PNG
(3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridin-3-yl)meth...)
Show SMILES Nc1ccc2c(COc3cc(F)c(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1
Show InChI InChI=1S/C20H12Cl2FN5O2/c21-11-3-10(8-24)4-13(5-11)30-17-7-12(6-15(23)19(17)22)29-9-16-14-1-2-18(25)26-20(14)28-27-16/h1-7H,9H2,(H3,25,26,27,28)
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Article
PubMed
n/an/a 1.03E+4n/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 52: 7163-9 (2009)


Article DOI: 10.1021/jm901230r
BindingDB Entry DOI: 10.7270/Q24B31D7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50303157
PNG
(3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridin-3-yl)meth...)
Show SMILES Nc1ccc2c(COc3cc(F)c(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1
Show InChI InChI=1S/C20H12Cl2FN5O2/c21-11-3-10(8-24)4-13(5-11)30-17-7-12(6-15(23)19(17)22)29-9-16-14-1-2-18(25)26-20(14)28-27-16/h1-7H,9H2,(H3,25,26,27,28)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


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Article
PubMed
n/an/a 4.74E+4n/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 7163-9 (2009)


Article DOI: 10.1021/jm901230r
BindingDB Entry DOI: 10.7270/Q24B31D7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%