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PubMed code 21074434

Compile data set for download or QSAR
Found 4 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 3A


(Homo sapiens (human))
BDBM50332241
PNG
((S)-(1-(cyclohexylmethyl)-7-methoxy-1H-indol-3-yl)...)
Show SMILES COc1cccc2c(cn(CC3CCCCC3)c12)C(=O)N1CCN2CCCC[C@H]2C1
Show InChI InChI=1S/C25H35N3O2/c1-30-23-12-7-11-21-22(18-28(24(21)23)16-19-8-3-2-4-9-19)25(29)27-15-14-26-13-6-5-10-20(26)17-27/h7,11-12,18-20H,2-6,8-10,13-17H2,1H3/t20-/m0/s1
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Article
PubMed
n/an/a 6.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Bioorg Med Chem Lett 20: 7327-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.061
BindingDB Entry DOI: 10.7270/Q26T0MWV
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50332241
PNG
((S)-(1-(cyclohexylmethyl)-7-methoxy-1H-indol-3-yl)...)
Show SMILES COc1cccc2c(cn(CC3CCCCC3)c12)C(=O)N1CCN2CCCC[C@H]2C1
Show InChI InChI=1S/C25H35N3O2/c1-30-23-12-7-11-21-22(18-28(24(21)23)16-19-8-3-2-4-9-19)25(29)27-15-14-26-13-6-5-10-20(26)17-27/h7,11-12,18-20H,2-6,8-10,13-17H2,1H3/t20-/m0/s1
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Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 20: 7327-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.061
BindingDB Entry DOI: 10.7270/Q26T0MWV
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50332241
PNG
((S)-(1-(cyclohexylmethyl)-7-methoxy-1H-indol-3-yl)...)
Show SMILES COc1cccc2c(cn(CC3CCCCC3)c12)C(=O)N1CCN2CCCC[C@H]2C1
Show InChI InChI=1S/C25H35N3O2/c1-30-23-12-7-11-21-22(18-28(24(21)23)16-19-8-3-2-4-9-19)25(29)27-15-14-26-13-6-5-10-20(26)17-27/h7,11-12,18-20H,2-6,8-10,13-17H2,1H3/t20-/m0/s1
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Article
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 20: 7327-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.061
BindingDB Entry DOI: 10.7270/Q26T0MWV
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50332241
PNG
((S)-(1-(cyclohexylmethyl)-7-methoxy-1H-indol-3-yl)...)
Show SMILES COc1cccc2c(cn(CC3CCCCC3)c12)C(=O)N1CCN2CCCC[C@H]2C1
Show InChI InChI=1S/C25H35N3O2/c1-30-23-12-7-11-21-22(18-28(24(21)23)16-19-8-3-2-4-9-19)25(29)27-15-14-26-13-6-5-10-20(26)17-27/h7,11-12,18-20H,2-6,8-10,13-17H2,1H3/t20-/m0/s1
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Article
PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 20: 7327-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.061
BindingDB Entry DOI: 10.7270/Q26T0MWV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%