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Compile Data Set for Download or QSAR

Found 5 hits of ic50 for monomerid = 50022084   
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 2C9


(Homo sapiens (Human))
BDBM50022084
PNG
(CHEMBL3298908)
Show SMILES CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H28Cl2N4O/c1-2-25-27(34-18-23(30)9-12-26(34)32-25)28(35)31-17-19-3-10-24(11-4-19)33-15-13-21(14-16-33)20-5-7-22(29)8-6-20/h3-12,18,21H,2,13-17H2,1H3,(H,31,35)
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n/an/a 260n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50022084
PNG
(CHEMBL3298908)
Show SMILES CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H28Cl2N4O/c1-2-25-27(34-18-23(30)9-12-26(34)32-25)28(35)31-17-19-3-10-24(11-4-19)33-15-13-21(14-16-33)20-5-7-22(29)8-6-20/h3-12,18,21H,2,13-17H2,1H3,(H,31,35)
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n/an/a 6.77E+3n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50022084
PNG
(CHEMBL3298908)
Show SMILES CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H28Cl2N4O/c1-2-25-27(34-18-23(30)9-12-26(34)32-25)28(35)31-17-19-3-10-24(11-4-19)33-15-13-21(14-16-33)20-5-7-22(29)8-6-20/h3-12,18,21H,2,13-17H2,1H3,(H,31,35)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2D6 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50022084
PNG
(CHEMBL3298908)
Show SMILES CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H28Cl2N4O/c1-2-25-27(34-18-23(30)9-12-26(34)32-25)28(35)31-17-19-3-10-24(11-4-19)33-15-13-21(14-16-33)20-5-7-22(29)8-6-20/h3-12,18,21H,2,13-17H2,1H3,(H,31,35)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50022084
PNG
(CHEMBL3298908)
Show SMILES CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H28Cl2N4O/c1-2-25-27(34-18-23(30)9-12-26(34)32-25)28(35)31-17-19-3-10-24(11-4-19)33-15-13-21(14-16-33)20-5-7-22(29)8-6-20/h3-12,18,21H,2,13-17H2,1H3,(H,31,35)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1A2 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair