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2 similar compounds to monomer 50397665

Compile data set for download or QSAR
Wt: 442.5
BDBM50380676
Wt: 470.4
BDBM50380677

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50380676,50380677   
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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50380676
PNG
(CHEMBL2017283)
Show SMILES COc1cc2c3n(-c4ccccc4C(C)(C)C)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C26H26N4O3/c1-14-23(15(2)33-29-14)17-11-19-16(12-22(17)32-6)24-20(13-27-19)28-25(31)30(24)21-10-8-7-9-18(21)26(3,4)5/h7-13H,1-6H3,(H,28,31)
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n/an/a 501n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis


Bioorg Med Chem Lett 22: 2968-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.041
BindingDB Entry DOI: 10.7270/Q2JS9RKN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50380676
PNG
(CHEMBL2017283)
Show SMILES COc1cc2c3n(-c4ccccc4C(C)(C)C)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C26H26N4O3/c1-14-23(15(2)33-29-14)17-11-19-16(12-22(17)32-6)24-20(13-27-19)28-25(31)30(24)21-10-8-7-9-18(21)26(3,4)5/h7-13H,1-6H3,(H,28,31)
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis


Bioorg Med Chem Lett 22: 2968-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.041
BindingDB Entry DOI: 10.7270/Q2JS9RKN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50380676
PNG
(CHEMBL2017283)
Show SMILES COc1cc2c3n(-c4ccccc4C(C)(C)C)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C26H26N4O3/c1-14-23(15(2)33-29-14)17-11-19-16(12-22(17)32-6)24-20(13-27-19)28-25(31)30(24)21-10-8-7-9-18(21)26(3,4)5/h7-13H,1-6H3,(H,28,31)
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n/an/a 501n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis


Bioorg Med Chem Lett 22: 2968-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.041
BindingDB Entry DOI: 10.7270/Q2JS9RKN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50380676
PNG
(CHEMBL2017283)
Show SMILES COc1cc2c3n(-c4ccccc4C(C)(C)C)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C26H26N4O3/c1-14-23(15(2)33-29-14)17-11-19-16(12-22(17)32-6)24-20(13-27-19)28-25(31)30(24)21-10-8-7-9-18(21)26(3,4)5/h7-13H,1-6H3,(H,28,31)
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n/an/a 1.70E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using diethoxyfluoresin as substrate


Bioorg Med Chem Lett 22: 2968-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.041
BindingDB Entry DOI: 10.7270/Q2JS9RKN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50380677
PNG
(CHEMBL2017284)
Show SMILES COc1cc2c3n(-c4ccccc4OC(F)(F)F)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C23H17F3N4O4/c1-11-20(12(2)34-29-11)14-8-15-13(9-19(14)32-3)21-16(10-27-15)28-22(31)30(21)17-6-4-5-7-18(17)33-23(24,25)26/h4-10H,1-3H3,(H,28,31)
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n/an/a 2.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 2963-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.125
BindingDB Entry DOI: 10.7270/Q2ZC83VK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50380676
PNG
(CHEMBL2017283)
Show SMILES COc1cc2c3n(-c4ccccc4C(C)(C)C)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C26H26N4O3/c1-14-23(15(2)33-29-14)17-11-19-16(12-22(17)32-6)24-20(13-27-19)28-25(31)30(24)21-10-8-7-9-18(21)26(3,4)5/h7-13H,1-6H3,(H,28,31)
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n/an/a 900n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 2963-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.125
BindingDB Entry DOI: 10.7270/Q2ZC83VK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50380677
PNG
(CHEMBL2017284)
Show SMILES COc1cc2c3n(-c4ccccc4OC(F)(F)F)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C23H17F3N4O4/c1-11-20(12(2)34-29-11)14-8-15-13(9-19(14)32-3)21-16(10-27-15)28-22(31)30(21)17-6-4-5-7-18(17)33-23(24,25)26/h4-10H,1-3H3,(H,28,31)
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n/an/a 2.30E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 2963-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.125
BindingDB Entry DOI: 10.7270/Q2ZC83VK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50380676
PNG
(CHEMBL2017283)
Show SMILES COc1cc2c3n(-c4ccccc4C(C)(C)C)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C26H26N4O3/c1-14-23(15(2)33-29-14)17-11-19-16(12-22(17)32-6)24-20(13-27-19)28-25(31)30(24)21-10-8-7-9-18(21)26(3,4)5/h7-13H,1-6H3,(H,28,31)
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n/an/a 1.70E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 2963-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.125
BindingDB Entry DOI: 10.7270/Q2ZC83VK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50380676
PNG
(CHEMBL2017283)
Show SMILES COc1cc2c3n(-c4ccccc4C(C)(C)C)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C26H26N4O3/c1-14-23(15(2)33-29-14)17-11-19-16(12-22(17)32-6)24-20(13-27-19)28-25(31)30(24)21-10-8-7-9-18(21)26(3,4)5/h7-13H,1-6H3,(H,28,31)
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n/an/a 900n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 2968-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.041
BindingDB Entry DOI: 10.7270/Q2JS9RKN
More data for this
Ligand-Target Pair