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3 similar compounds to monomer 50397666

Compile data set for download or QSAR
Wt: 444.5
BDBM50380670
Wt: 473.5
BDBM50380673
Wt: 499.5
BDBM50380674

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50380670,50380673,50380674   
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 2C9


(Homo sapiens (Human))
BDBM50380670
PNG
(CHEMBL2017274)
Show SMILES COc1cc2c(Nc3ccccc3C(C)(C)C)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C26H28N4O3/c1-14-23(15(2)33-30-14)17-11-21-16(12-22(17)32-6)24(18(13-28-21)25(27)31)29-20-10-8-7-9-19(20)26(3,4)5/h7-13H,1-6H3,(H2,27,31)(H,28,29)
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n/an/a 1.20E+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 2C9


(Homo sapiens (Human))
BDBM50380673
PNG
(CHEMBL2017279)
Show SMILES COc1cc2c(Nc3ccccc3N3CCOCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C26H27N5O4/c1-15-24(16(2)35-30-15)18-12-21-17(13-23(18)33-3)25(19(14-28-21)26(27)32)29-20-6-4-5-7-22(20)31-8-10-34-11-9-31/h4-7,12-14H,8-11H2,1-3H3,(H2,27,32)(H,28,29)
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n/an/a 5.10E+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))
BDBM50380674
PNG
(CHEMBL2017280)
Show SMILES COc1cc2c(Nc3ccccc3C(=O)N3CCCCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C28H29N5O4/c1-16-25(17(2)37-32-16)20-13-23-19(14-24(20)36-3)26(21(15-30-23)27(29)34)31-22-10-6-5-9-18(22)28(35)33-11-7-4-8-12-33/h5-6,9-10,13-15H,4,7-8,11-12H2,1-3H3,(H2,29,34)(H,30,31)
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n/an/a 1.80E+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 3A


(Homo sapiens (Human))
BDBM50380670
PNG
(CHEMBL2017274)
Show SMILES COc1cc2c(Nc3ccccc3C(C)(C)C)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C26H28N4O3/c1-14-23(15(2)33-30-14)17-11-21-16(12-22(17)32-6)24(18(13-28-21)25(27)31)29-20-10-8-7-9-19(20)26(3,4)5/h7-13H,1-6H3,(H2,27,31)(H,28,29)
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n/an/a 1.90E+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 3A


(Homo sapiens (Human))
BDBM50380673
PNG
(CHEMBL2017279)
Show SMILES COc1cc2c(Nc3ccccc3N3CCOCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C26H27N5O4/c1-15-24(16(2)35-30-15)18-12-21-17(13-23(18)33-3)25(19(14-28-21)26(27)32)29-20-6-4-5-7-22(20)31-8-10-34-11-9-31/h4-7,12-14H,8-11H2,1-3H3,(H2,27,32)(H,28,29)
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n/an/a 1.50E+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))
BDBM50380674
PNG
(CHEMBL2017280)
Show SMILES COc1cc2c(Nc3ccccc3C(=O)N3CCCCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C28H29N5O4/c1-16-25(17(2)37-32-16)20-13-23-19(14-24(20)36-3)26(21(15-30-23)27(29)34)31-22-10-6-5-9-18(22)28(35)33-11-7-4-8-12-33/h5-6,9-10,13-15H,4,7-8,11-12H2,1-3H3,(H2,29,34)(H,30,31)
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PubMed
n/an/a 8.50E+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