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3 similar compounds to monomer 50311762

Compile data set for download or QSAR
Wt: 372.4
BDBM50311749
Wt: 412.5
BDBM50311761
Wt: 400.5
BDBM50311763

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50311749,50311761,50311763   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50311749
PNG
(1-(7-(2,6-dimethylbenzylamino)-2,3-dimethyl-1H-pyr...)
Show SMILES Cc1[nH]c2c(NCc3c(C)cccc3C)nc(cc2c1C)-n1ccccc1=O
Show InChI InChI=1S/C23H24N4O/c1-14-8-7-9-15(2)19(14)13-24-23-22-18(16(3)17(4)25-22)12-20(26-23)27-11-6-5-10-21(27)28/h5-12,25H,13H2,1-4H3,(H,24,26)
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n/an/a 2.90E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50311763
PNG
(1-(7-(2,6-dimethylbenzylamino)-1-ethyl-2,3-dimethy...)
Show SMILES CCn1c(C)c(C)c2cc(nc(NCc3c(C)cccc3C)c12)-n1ccccc1=O
Show InChI InChI=1S/C25H28N4O/c1-6-28-19(5)18(4)20-14-22(29-13-8-7-12-23(29)30)27-25(24(20)28)26-15-21-16(2)10-9-11-17(21)3/h7-14H,6,15H2,1-5H3,(H,26,27)
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n/an/a 6.50E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50311761
PNG
(1-(1-allyl-7-(2,6-dimethylbenzylamino)-2,3-dimethy...)
Show SMILES Cc1c(C)c2cc(nc(NCc3c(C)cccc3C)c2n1CC=C)-n1ccccc1=O
Show InChI InChI=1S/C26H28N4O/c1-6-13-29-20(5)19(4)21-15-23(30-14-8-7-12-24(30)31)28-26(25(21)29)27-16-22-17(2)10-9-11-18(22)3/h6-12,14-15H,1,13,16H2,2-5H3,(H,27,28)
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n/an/a 2.40E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using diethoxyfluorescein substrate


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50311763
PNG
(1-(7-(2,6-dimethylbenzylamino)-1-ethyl-2,3-dimethy...)
Show SMILES CCn1c(C)c(C)c2cc(nc(NCc3c(C)cccc3C)c12)-n1ccccc1=O
Show InChI InChI=1S/C25H28N4O/c1-6-28-19(5)18(4)20-14-22(29-13-8-7-12-23(29)30)27-25(24(20)28)26-15-21-16(2)10-9-11-17(21)3/h7-14H,6,15H2,1-5H3,(H,26,27)
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n/an/a 2.90E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using diethoxyfluorescein substrate


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50311749
PNG
(1-(7-(2,6-dimethylbenzylamino)-2,3-dimethyl-1H-pyr...)
Show SMILES Cc1[nH]c2c(NCc3c(C)cccc3C)nc(cc2c1C)-n1ccccc1=O
Show InChI InChI=1S/C23H24N4O/c1-14-8-7-9-15(2)19(14)13-24-23-22-18(16(3)17(4)25-22)12-20(26-23)27-11-6-5-10-21(27)28/h5-12,25H,13H2,1-4H3,(H,24,26)
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n/an/a 3.00E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using diethoxyfluorescein substrate


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311761
PNG
(1-(1-allyl-7-(2,6-dimethylbenzylamino)-2,3-dimethy...)
Show SMILES Cc1c(C)c2cc(nc(NCc3c(C)cccc3C)c2n1CC=C)-n1ccccc1=O
Show InChI InChI=1S/C26H28N4O/c1-6-13-29-20(5)19(4)21-15-23(30-14-8-7-12-24(30)31)28-26(25(21)29)27-16-22-17(2)10-9-11-18(22)3/h6-12,14-15H,1,13,16H2,2-5H3,(H,27,28)
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n/an/a 2.60E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311763
PNG
(1-(7-(2,6-dimethylbenzylamino)-1-ethyl-2,3-dimethy...)
Show SMILES CCn1c(C)c(C)c2cc(nc(NCc3c(C)cccc3C)c12)-n1ccccc1=O
Show InChI InChI=1S/C25H28N4O/c1-6-28-19(5)18(4)20-14-22(29-13-8-7-12-23(29)30)27-25(24(20)28)26-15-21-16(2)10-9-11-17(21)3/h7-14H,6,15H2,1-5H3,(H,26,27)
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n/an/a 1.80E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50311749
PNG
(1-(7-(2,6-dimethylbenzylamino)-2,3-dimethyl-1H-pyr...)
Show SMILES Cc1[nH]c2c(NCc3c(C)cccc3C)nc(cc2c1C)-n1ccccc1=O
Show InChI InChI=1S/C23H24N4O/c1-14-8-7-9-15(2)19(14)13-24-23-22-18(16(3)17(4)25-22)12-20(26-23)27-11-6-5-10-21(27)28/h5-12,25H,13H2,1-4H3,(H,24,26)
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n/an/a>3.30E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50311761
PNG
(1-(1-allyl-7-(2,6-dimethylbenzylamino)-2,3-dimethy...)
Show SMILES Cc1c(C)c2cc(nc(NCc3c(C)cccc3C)c2n1CC=C)-n1ccccc1=O
Show InChI InChI=1S/C26H28N4O/c1-6-13-29-20(5)19(4)21-15-23(30-14-8-7-12-24(30)31)28-26(25(21)29)27-16-22-17(2)10-9-11-18(22)3/h6-12,14-15H,1,13,16H2,2-5H3,(H,27,28)
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n/an/a 6.00E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50311763
PNG
(1-(7-(2,6-dimethylbenzylamino)-1-ethyl-2,3-dimethy...)
Show SMILES CCn1c(C)c(C)c2cc(nc(NCc3c(C)cccc3C)c12)-n1ccccc1=O
Show InChI InChI=1S/C25H28N4O/c1-6-28-19(5)18(4)20-14-22(29-13-8-7-12-23(29)30)27-25(24(20)28)26-15-21-16(2)10-9-11-17(21)3/h7-14H,6,15H2,1-5H3,(H,26,27)
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n/an/a 6.50E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50311749
PNG
(1-(7-(2,6-dimethylbenzylamino)-2,3-dimethyl-1H-pyr...)
Show SMILES Cc1[nH]c2c(NCc3c(C)cccc3C)nc(cc2c1C)-n1ccccc1=O
Show InChI InChI=1S/C23H24N4O/c1-14-8-7-9-15(2)19(14)13-24-23-22-18(16(3)17(4)25-22)12-20(26-23)27-11-6-5-10-21(27)28/h5-12,25H,13H2,1-4H3,(H,24,26)
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n/an/a 2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50311761
PNG
(1-(1-allyl-7-(2,6-dimethylbenzylamino)-2,3-dimethy...)
Show SMILES Cc1c(C)c2cc(nc(NCc3c(C)cccc3C)c2n1CC=C)-n1ccccc1=O
Show InChI InChI=1S/C26H28N4O/c1-6-13-29-20(5)19(4)21-15-23(30-14-8-7-12-24(30)31)28-26(25(21)29)27-16-22-17(2)10-9-11-18(22)3/h6-12,14-15H,1,13,16H2,2-5H3,(H,27,28)
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n/an/a 500n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50311763
PNG
(1-(7-(2,6-dimethylbenzylamino)-1-ethyl-2,3-dimethy...)
Show SMILES CCn1c(C)c(C)c2cc(nc(NCc3c(C)cccc3C)c12)-n1ccccc1=O
Show InChI InChI=1S/C25H28N4O/c1-6-28-19(5)18(4)20-14-22(29-13-8-7-12-23(29)30)27-25(24(20)28)26-15-21-16(2)10-9-11-17(21)3/h7-14H,6,15H2,1-5H3,(H,26,27)
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n/an/a 700n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50311749
PNG
(1-(7-(2,6-dimethylbenzylamino)-2,3-dimethyl-1H-pyr...)
Show SMILES Cc1[nH]c2c(NCc3c(C)cccc3C)nc(cc2c1C)-n1ccccc1=O
Show InChI InChI=1S/C23H24N4O/c1-14-8-7-9-15(2)19(14)13-24-23-22-18(16(3)17(4)25-22)12-20(26-23)27-11-6-5-10-21(27)28/h5-12,25H,13H2,1-4H3,(H,24,26)
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n/an/a 3.30E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50311761
PNG
(1-(1-allyl-7-(2,6-dimethylbenzylamino)-2,3-dimethy...)
Show SMILES Cc1c(C)c2cc(nc(NCc3c(C)cccc3C)c2n1CC=C)-n1ccccc1=O
Show InChI InChI=1S/C26H28N4O/c1-6-13-29-20(5)19(4)21-15-23(30-14-8-7-12-24(30)31)28-26(25(21)29)27-16-22-17(2)10-9-11-18(22)3/h6-12,14-15H,1,13,16H2,2-5H3,(H,27,28)
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n/an/a 6.20E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50311749
PNG
(1-(7-(2,6-dimethylbenzylamino)-2,3-dimethyl-1H-pyr...)
Show SMILES Cc1[nH]c2c(NCc3c(C)cccc3C)nc(cc2c1C)-n1ccccc1=O
Show InChI InChI=1S/C23H24N4O/c1-14-8-7-9-15(2)19(14)13-24-23-22-18(16(3)17(4)25-22)12-20(26-23)27-11-6-5-10-21(27)28/h5-12,25H,13H2,1-4H3,(H,24,26)
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n/an/a 9.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair