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Compile Data Set for Download or QSAR

Found 8 hits of ic50 for monomerid = 50314070   
Target
(Institution)
LigandTarget
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
MAP kinase p38


(Homo sapiens (human))
BDBM50314070
PNG
(6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxy...)
Show SMILES Cn1c2nc(NC(CCO)CCO)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)
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n/an/a 14n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha by liquid scintillation counting


J Med Chem 53: 2345-53 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase p38


(Homo sapiens (human))
BDBM50314070
PNG
(6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxy...)
Show SMILES Cn1c2nc(NC(CCO)CCO)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)
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n/an/a 14n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50314070
PNG
(6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxy...)
Show SMILES Cn1c2nc(NC(CCO)CCO)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)
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PubMed
n/an/a 5.42E+3n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of JNK1 (unknown origin)


Bioorg Med Chem Lett 26: 424-8 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50314070
PNG
(6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxy...)
Show SMILES Cn1c2nc(NC(CCO)CCO)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)
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n/an/a>2.90E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


J Med Chem 54: 2255-65 (2011)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50314070
PNG
(6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxy...)
Show SMILES Cn1c2nc(NC(CCO)CCO)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)
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n/an/a>2.90E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 54: 2255-65 (2011)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50314070
PNG
(6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxy...)
Show SMILES Cn1c2nc(NC(CCO)CCO)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)
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n/an/a>2.90E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 54: 2255-65 (2011)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50314070
PNG
(6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxy...)
Show SMILES Cn1c2nc(NC(CCO)CCO)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)
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n/an/a>2.90E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 54: 2255-65 (2011)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50314070
PNG
(6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxy...)
Show SMILES Cn1c2nc(NC(CCO)CCO)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)
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n/an/a>2.90E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 54: 2255-65 (2011)

More data for this
Ligand-Target Pair