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Patent code US9006242

Compile Data Set for Download or QSAR
Found 15 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 2D6


(Homo sapiens (Human))		BDBM155255
PNG
(US10098888, Compound 105 | US11642348, Compound 10...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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n/an/a 2.95E+3n/an/an/an/a7.4n/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...

US Patent US9006242 (2015)


BindingDB Entry DOI: 10.7270/Q2222SHX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM155253
PNG
(US10098888, Compound 1 | US9006242, 1)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(OCCOC)cc1 |r,wU:3.2,wD:6.9,(-6.67,1.54,;-5.33,.77,;-4,1.54,;-4,3.08,;-5.33,3.85,;-5.33,5.39,;-4,6.16,;-2.67,5.39,;-2.67,3.85,;-4,7.7,;-5.33,8.47,;-2.67,8.47,;-2.67,.77,;-1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-1.33,-3.08,;,-3.85,;-2.67,-3.85,;-2.67,-5.39,;-4,-6.16,;-4,-7.7,;-2.67,-8.47,;-5.33,-8.47,;-6.67,-7.7,;-8,-8.47,;-6.67,-6.16,;-5.33,-5.39,;-5.33,-3.85,;-2.67,-.77,;-4,-1.54,;1.33,1.54,;2.67,.77,;4,1.54,;4,3.08,;5.33,3.85,;6.67,3.08,;6.67,1.54,;8,.77,;8,-.77,;2.67,3.85,;1.33,3.08,)|
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n/an/a 2.29E+4n/an/an/an/a7.4n/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...

US Patent US9006242 (2015)


BindingDB Entry DOI: 10.7270/Q2222SHX
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM155255
PNG
(US10098888, Compound 105 | US11642348, Compound 10...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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n/an/a 3.37E+4n/an/an/an/a7.4n/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...

US Patent US9006242 (2015)


BindingDB Entry DOI: 10.7270/Q2222SHX
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM155255
PNG
(US10098888, Compound 105 | US11642348, Compound 10...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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n/an/a 4.74E+4n/an/an/an/a7.4n/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...

US Patent US9006242 (2015)


BindingDB Entry DOI: 10.7270/Q2222SHX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM155255
PNG
(US10098888, Compound 105 | US11642348, Compound 10...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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n/an/a 7.57E+4n/an/an/an/a7.4n/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...

US Patent US9006242 (2015)


BindingDB Entry DOI: 10.7270/Q2222SHX
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM155253
PNG
(US10098888, Compound 1 | US9006242, 1)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(OCCOC)cc1 |r,wU:3.2,wD:6.9,(-6.67,1.54,;-5.33,.77,;-4,1.54,;-4,3.08,;-5.33,3.85,;-5.33,5.39,;-4,6.16,;-2.67,5.39,;-2.67,3.85,;-4,7.7,;-5.33,8.47,;-2.67,8.47,;-2.67,.77,;-1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-1.33,-3.08,;,-3.85,;-2.67,-3.85,;-2.67,-5.39,;-4,-6.16,;-4,-7.7,;-2.67,-8.47,;-5.33,-8.47,;-6.67,-7.7,;-8,-8.47,;-6.67,-6.16,;-5.33,-5.39,;-5.33,-3.85,;-2.67,-.77,;-4,-1.54,;1.33,1.54,;2.67,.77,;4,1.54,;4,3.08,;5.33,3.85,;6.67,3.08,;6.67,1.54,;8,.77,;8,-.77,;2.67,3.85,;1.33,3.08,)|
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n/an/a 8.96E+4n/an/an/an/a7.4n/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...

US Patent US9006242 (2015)


BindingDB Entry DOI: 10.7270/Q2222SHX
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM155255
PNG
(US10098888, Compound 105 | US11642348, Compound 10...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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n/an/a>1.00E+5n/an/an/an/a7.4n/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...

US Patent US9006242 (2015)


BindingDB Entry DOI: 10.7270/Q2222SHX
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM155253
PNG
(US10098888, Compound 1 | US9006242, 1)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(OCCOC)cc1 |r,wU:3.2,wD:6.9,(-6.67,1.54,;-5.33,.77,;-4,1.54,;-4,3.08,;-5.33,3.85,;-5.33,5.39,;-4,6.16,;-2.67,5.39,;-2.67,3.85,;-4,7.7,;-5.33,8.47,;-2.67,8.47,;-2.67,.77,;-1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-1.33,-3.08,;,-3.85,;-2.67,-3.85,;-2.67,-5.39,;-4,-6.16,;-4,-7.7,;-2.67,-8.47,;-5.33,-8.47,;-6.67,-7.7,;-8,-8.47,;-6.67,-6.16,;-5.33,-5.39,;-5.33,-3.85,;-2.67,-.77,;-4,-1.54,;1.33,1.54,;2.67,.77,;4,1.54,;4,3.08,;5.33,3.85,;6.67,3.08,;6.67,1.54,;8,.77,;8,-.77,;2.67,3.85,;1.33,3.08,)|
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Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...

US Patent US9006242 (2015)


BindingDB Entry DOI: 10.7270/Q2222SHX
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM155254
PNG
(US10098888, Compound 2 | US9006242, 2)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1 |r,wU:3.2,wD:6.9,(-6,1.54,;-4.67,.77,;-3.33,1.54,;-3.33,3.08,;-4.67,3.85,;-4.67,5.39,;-3.33,6.16,;-2,5.39,;-2,3.85,;-3.33,7.7,;-2,8.47,;-4.67,8.47,;-6,7.7,;-7.34,8.47,;-8.67,7.7,;-2,.77,;-.67,1.54,;.67,.77,;.67,-.77,;-.67,-1.54,;-.67,-3.08,;.67,-3.85,;-2,-3.85,;-2,-5.39,;-3.33,-6.16,;-3.33,-7.7,;-2,-8.47,;-4.67,-8.47,;-6,-7.7,;-7.34,-8.47,;-6,-6.16,;-4.67,-5.39,;-4.67,-3.85,;-2,-.77,;-3.33,-1.54,;2,1.54,;3.33,2.31,;4.67,3.08,;6,2.31,;6,.77,;7.34,,;8.67,.77,;8.67,2.31,;7.34,3.08,)|
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n/an/a>1.00E+5n/an/an/an/a7.4n/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...

US Patent US9006242 (2015)


BindingDB Entry DOI: 10.7270/Q2222SHX
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM155254
PNG
(US10098888, Compound 2 | US9006242, 2)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1 |r,wU:3.2,wD:6.9,(-6,1.54,;-4.67,.77,;-3.33,1.54,;-3.33,3.08,;-4.67,3.85,;-4.67,5.39,;-3.33,6.16,;-2,5.39,;-2,3.85,;-3.33,7.7,;-2,8.47,;-4.67,8.47,;-6,7.7,;-7.34,8.47,;-8.67,7.7,;-2,.77,;-.67,1.54,;.67,.77,;.67,-.77,;-.67,-1.54,;-.67,-3.08,;.67,-3.85,;-2,-3.85,;-2,-5.39,;-3.33,-6.16,;-3.33,-7.7,;-2,-8.47,;-4.67,-8.47,;-6,-7.7,;-7.34,-8.47,;-6,-6.16,;-4.67,-5.39,;-4.67,-3.85,;-2,-.77,;-3.33,-1.54,;2,1.54,;3.33,2.31,;4.67,3.08,;6,2.31,;6,.77,;7.34,,;8.67,.77,;8.67,2.31,;7.34,3.08,)|
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n/an/a>1.00E+5n/an/an/an/a7.4n/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...

US Patent US9006242 (2015)


BindingDB Entry DOI: 10.7270/Q2222SHX
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM155253
PNG
(US10098888, Compound 1 | US9006242, 1)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(OCCOC)cc1 |r,wU:3.2,wD:6.9,(-6.67,1.54,;-5.33,.77,;-4,1.54,;-4,3.08,;-5.33,3.85,;-5.33,5.39,;-4,6.16,;-2.67,5.39,;-2.67,3.85,;-4,7.7,;-5.33,8.47,;-2.67,8.47,;-2.67,.77,;-1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-1.33,-3.08,;,-3.85,;-2.67,-3.85,;-2.67,-5.39,;-4,-6.16,;-4,-7.7,;-2.67,-8.47,;-5.33,-8.47,;-6.67,-7.7,;-8,-8.47,;-6.67,-6.16,;-5.33,-5.39,;-5.33,-3.85,;-2.67,-.77,;-4,-1.54,;1.33,1.54,;2.67,.77,;4,1.54,;4,3.08,;5.33,3.85,;6.67,3.08,;6.67,1.54,;8,.77,;8,-.77,;2.67,3.85,;1.33,3.08,)|
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n/an/a>1.00E+5n/an/an/an/a7.4n/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...

US Patent US9006242 (2015)


BindingDB Entry DOI: 10.7270/Q2222SHX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM155254
PNG
(US10098888, Compound 2 | US9006242, 2)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1 |r,wU:3.2,wD:6.9,(-6,1.54,;-4.67,.77,;-3.33,1.54,;-3.33,3.08,;-4.67,3.85,;-4.67,5.39,;-3.33,6.16,;-2,5.39,;-2,3.85,;-3.33,7.7,;-2,8.47,;-4.67,8.47,;-6,7.7,;-7.34,8.47,;-8.67,7.7,;-2,.77,;-.67,1.54,;.67,.77,;.67,-.77,;-.67,-1.54,;-.67,-3.08,;.67,-3.85,;-2,-3.85,;-2,-5.39,;-3.33,-6.16,;-3.33,-7.7,;-2,-8.47,;-4.67,-8.47,;-6,-7.7,;-7.34,-8.47,;-6,-6.16,;-4.67,-5.39,;-4.67,-3.85,;-2,-.77,;-3.33,-1.54,;2,1.54,;3.33,2.31,;4.67,3.08,;6,2.31,;6,.77,;7.34,,;8.67,.77,;8.67,2.31,;7.34,3.08,)|
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Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...

US Patent US9006242 (2015)


BindingDB Entry DOI: 10.7270/Q2222SHX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM155254
PNG
(US10098888, Compound 2 | US9006242, 2)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1 |r,wU:3.2,wD:6.9,(-6,1.54,;-4.67,.77,;-3.33,1.54,;-3.33,3.08,;-4.67,3.85,;-4.67,5.39,;-3.33,6.16,;-2,5.39,;-2,3.85,;-3.33,7.7,;-2,8.47,;-4.67,8.47,;-6,7.7,;-7.34,8.47,;-8.67,7.7,;-2,.77,;-.67,1.54,;.67,.77,;.67,-.77,;-.67,-1.54,;-.67,-3.08,;.67,-3.85,;-2,-3.85,;-2,-5.39,;-3.33,-6.16,;-3.33,-7.7,;-2,-8.47,;-4.67,-8.47,;-6,-7.7,;-7.34,-8.47,;-6,-6.16,;-4.67,-5.39,;-4.67,-3.85,;-2,-.77,;-3.33,-1.54,;2,1.54,;3.33,2.31,;4.67,3.08,;6,2.31,;6,.77,;7.34,,;8.67,.77,;8.67,2.31,;7.34,3.08,)|
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n/an/a>1.00E+5n/an/an/an/a7.4n/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...

US Patent US9006242 (2015)


BindingDB Entry DOI: 10.7270/Q2222SHX
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM155254
PNG
(US10098888, Compound 2 | US9006242, 2)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1 |r,wU:3.2,wD:6.9,(-6,1.54,;-4.67,.77,;-3.33,1.54,;-3.33,3.08,;-4.67,3.85,;-4.67,5.39,;-3.33,6.16,;-2,5.39,;-2,3.85,;-3.33,7.7,;-2,8.47,;-4.67,8.47,;-6,7.7,;-7.34,8.47,;-8.67,7.7,;-2,.77,;-.67,1.54,;.67,.77,;.67,-.77,;-.67,-1.54,;-.67,-3.08,;.67,-3.85,;-2,-3.85,;-2,-5.39,;-3.33,-6.16,;-3.33,-7.7,;-2,-8.47,;-4.67,-8.47,;-6,-7.7,;-7.34,-8.47,;-6,-6.16,;-4.67,-5.39,;-4.67,-3.85,;-2,-.77,;-3.33,-1.54,;2,1.54,;3.33,2.31,;4.67,3.08,;6,2.31,;6,.77,;7.34,,;8.67,.77,;8.67,2.31,;7.34,3.08,)|
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US Patent
n/an/a>1.00E+5n/an/an/an/a7.4n/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...

US Patent US9006242 (2015)


BindingDB Entry DOI: 10.7270/Q2222SHX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM155253
PNG
(US10098888, Compound 1 | US9006242, 1)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(OCCOC)cc1 |r,wU:3.2,wD:6.9,(-6.67,1.54,;-5.33,.77,;-4,1.54,;-4,3.08,;-5.33,3.85,;-5.33,5.39,;-4,6.16,;-2.67,5.39,;-2.67,3.85,;-4,7.7,;-5.33,8.47,;-2.67,8.47,;-2.67,.77,;-1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-1.33,-3.08,;,-3.85,;-2.67,-3.85,;-2.67,-5.39,;-4,-6.16,;-4,-7.7,;-2.67,-8.47,;-5.33,-8.47,;-6.67,-7.7,;-8,-8.47,;-6.67,-6.16,;-5.33,-5.39,;-5.33,-3.85,;-2.67,-.77,;-4,-1.54,;1.33,1.54,;2.67,.77,;4,1.54,;4,3.08,;5.33,3.85,;6.67,3.08,;6.67,1.54,;8,.77,;8,-.77,;2.67,3.85,;1.33,3.08,)|
PDB
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US Patent
n/an/a>1.00E+5n/an/an/an/a7.4n/a



Epizyme, Inc.

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...

US Patent US9006242 (2015)


BindingDB Entry DOI: 10.7270/Q2222SHX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%