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PubMed code 19959367

Compile data set for download or QSAR
Found 10 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
Carbonyl reductase [NADPH] 1


(Homo sapiens (Human))		BDBM50308752
PNG
(3-(1-tert-butyl-4-amino-1H-pyrazolo[3,4-d]pyrimidi...)
Show SMILES CC(C)(C)N1NC(c2c1ncnc2N)c1cccc(O)c1
Show InChI InChI=1S/C15H19N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,12,19,21H,1-3H3,(H2,16,17,18)
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n/an/a 759n/an/an/an/an/an/a



Howard University

Curated by ChEMBL


Assay Description
Inhibition of CBR-mediated NADPH-dependent reduction of menadione to menadiol

Bioorg Med Chem 18: 134-41 (2010)


Article DOI: 10.1016/j.bmc.2009.11.011
BindingDB Entry DOI: 10.7270/Q2XG9R7G
More data for this
Ligand-Target Pair
Carbonyl reductase [NADPH] 1


(Homo sapiens (Human))		BDBM50308752
PNG
(3-(1-tert-butyl-4-amino-1H-pyrazolo[3,4-d]pyrimidi...)
Show SMILES CC(C)(C)N1NC(c2c1ncnc2N)c1cccc(O)c1
Show InChI InChI=1S/C15H19N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,12,19,21H,1-3H3,(H2,16,17,18)
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n/an/a 788n/an/an/an/an/an/a



Howard University

Curated by ChEMBL


Assay Description
Inhibition of CBR-mediated NADPH-dependent reduction of menadione to menadiol

Bioorg Med Chem 18: 134-41 (2010)


Article DOI: 10.1016/j.bmc.2009.11.011
BindingDB Entry DOI: 10.7270/Q2XG9R7G
More data for this
Ligand-Target Pair
Carbonyl reductase [NADPH] 1


(Homo sapiens (Human))		BDBM50308753
PNG
(3-(Methyl-N-ethylcarbamate)-5-hydroxybenz[f]indazo...)
Show SMILES COC(=O)NCCc1n[nH]c2c1C(=O)c1c(O)cccc1C2=O
Show InChI InChI=1S/C15H13N3O5/c1-23-15(22)16-6-5-8-11-12(18-17-8)13(20)7-3-2-4-9(19)10(7)14(11)21/h2-4,19H,5-6H2,1H3,(H,16,22)(H,17,18)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Howard University

Curated by ChEMBL


Assay Description
Displacement of menadione from human recombinant CBR expressed in Escherichia coli BL21 (DE3)

Bioorg Med Chem 18: 134-41 (2010)


Article DOI: 10.1016/j.bmc.2009.11.011
BindingDB Entry DOI: 10.7270/Q2XG9R7G
More data for this
Ligand-Target Pair
Carbonyl reductase [NADPH] 1


(Homo sapiens (Human))		BDBM50308750
PNG
(3-(Methyl-N-ethylcarbamate)-6-(N0-methylphenylamin...)
Show SMILES COC(=O)N=CCc1n[nH]c2c(O)c(cc(O)c12)N(C)c1ccccc1 |w:5.5|
Show InChI InChI=1S/C18H18N4O4/c1-22(11-6-4-3-5-7-11)13-10-14(23)15-12(8-9-19-18(25)26-2)20-21-16(15)17(13)24/h3-7,9-10,23-24H,8H2,1-2H3,(H,20,21)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Howard University

Curated by ChEMBL


Assay Description
Displacement of menadione from human recombinant CBR expressed in Escherichia coli BL21 (DE3)

Bioorg Med Chem 18: 134-41 (2010)


Article DOI: 10.1016/j.bmc.2009.11.011
BindingDB Entry DOI: 10.7270/Q2XG9R7G
More data for this
Ligand-Target Pair
Carbonyl reductase [NADPH] 1


(Homo sapiens (Human))		BDBM50308751
PNG
(3-(methyl-N-ethylcarbamate)-6-(N0-ethylphenylamino...)
Show SMILES CCN(c1ccccc1)c1cc(O)c2c(CC=NC(=O)OC)n[nH]c2c1O |w:16.16|
Show InChI InChI=1S/C19H20N4O4/c1-3-23(12-7-5-4-6-8-12)14-11-15(24)16-13(9-10-20-19(26)27-2)21-22-17(16)18(14)25/h4-8,10-11,24-25H,3,9H2,1-2H3,(H,21,22)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Howard University

Curated by ChEMBL


Assay Description
Displacement of menadione from human recombinant CBR expressed in Escherichia coli BL21 (DE3)

Bioorg Med Chem 18: 134-41 (2010)


Article DOI: 10.1016/j.bmc.2009.11.011
BindingDB Entry DOI: 10.7270/Q2XG9R7G
More data for this
Ligand-Target Pair
Carbonyl reductase [NADPH] 1


(Homo sapiens (Human))		BDBM50308754
PNG
(3-(Methyl-N-ethylcarbamate)-6,7-dichloro-5,8-dimet...)
Show SMILES COC(=O)NCCc1n[nH]c2c1C(=O)c1c(OC)c(Cl)c(Cl)c(OC)c1C2=O
Show InChI InChI=1S/C17H15Cl2N3O6/c1-26-15-8-9(16(27-2)11(19)10(15)18)14(24)12-7(13(8)23)6(21-22-12)4-5-20-17(25)28-3/h4-5H2,1-3H3,(H,20,25)(H,21,22)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Howard University

Curated by ChEMBL


Assay Description
Displacement of menadione from human recombinant CBR expressed in Escherichia coli BL21 (DE3)

Bioorg Med Chem 18: 134-41 (2010)


Article DOI: 10.1016/j.bmc.2009.11.011
BindingDB Entry DOI: 10.7270/Q2XG9R7G
More data for this
Ligand-Target Pair
Carbonyl reductase [NADPH] 1


(Homo sapiens (Human))		BDBM50308750
PNG
(3-(Methyl-N-ethylcarbamate)-6-(N0-methylphenylamin...)
Show SMILES COC(=O)N=CCc1n[nH]c2c(O)c(cc(O)c12)N(C)c1ccccc1 |w:5.5|
Show InChI InChI=1S/C18H18N4O4/c1-22(11-6-4-3-5-7-11)13-10-14(23)15-12(8-9-19-18(25)26-2)20-21-16(15)17(13)24/h3-7,9-10,23-24H,8H2,1-2H3,(H,20,21)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Howard University

Curated by ChEMBL


Assay Description
Displacement of daunorubicin from human recombinant CBR expressed in Escherichia coli BL21 (DE3)

Bioorg Med Chem 18: 134-41 (2010)


Article DOI: 10.1016/j.bmc.2009.11.011
BindingDB Entry DOI: 10.7270/Q2XG9R7G
More data for this
Ligand-Target Pair
Carbonyl reductase [NADPH] 1


(Homo sapiens (Human))		BDBM50308751
PNG
(3-(methyl-N-ethylcarbamate)-6-(N0-ethylphenylamino...)
Show SMILES CCN(c1ccccc1)c1cc(O)c2c(CC=NC(=O)OC)n[nH]c2c1O |w:16.16|
Show InChI InChI=1S/C19H20N4O4/c1-3-23(12-7-5-4-6-8-12)14-11-15(24)16-13(9-10-20-19(26)27-2)21-22-17(16)18(14)25/h4-8,10-11,24-25H,3,9H2,1-2H3,(H,21,22)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Howard University

Curated by ChEMBL


Assay Description
Displacement of daunorubicin from human recombinant CBR expressed in Escherichia coli BL21 (DE3)

Bioorg Med Chem 18: 134-41 (2010)


Article DOI: 10.1016/j.bmc.2009.11.011
BindingDB Entry DOI: 10.7270/Q2XG9R7G
More data for this
Ligand-Target Pair
Carbonyl reductase [NADPH] 1


(Homo sapiens (Human))		BDBM50308753
PNG
(3-(Methyl-N-ethylcarbamate)-5-hydroxybenz[f]indazo...)
Show SMILES COC(=O)NCCc1n[nH]c2c1C(=O)c1c(O)cccc1C2=O
Show InChI InChI=1S/C15H13N3O5/c1-23-15(22)16-6-5-8-11-12(18-17-8)13(20)7-3-2-4-9(19)10(7)14(11)21/h2-4,19H,5-6H2,1H3,(H,16,22)(H,17,18)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Howard University

Curated by ChEMBL


Assay Description
Displacement of daunorubicin from human recombinant CBR expressed in Escherichia coli BL21 (DE3)

Bioorg Med Chem 18: 134-41 (2010)


Article DOI: 10.1016/j.bmc.2009.11.011
BindingDB Entry DOI: 10.7270/Q2XG9R7G
More data for this
Ligand-Target Pair
Carbonyl reductase [NADPH] 1


(Homo sapiens (Human))		BDBM50308754
PNG
(3-(Methyl-N-ethylcarbamate)-6,7-dichloro-5,8-dimet...)
Show SMILES COC(=O)NCCc1n[nH]c2c1C(=O)c1c(OC)c(Cl)c(Cl)c(OC)c1C2=O
Show InChI InChI=1S/C17H15Cl2N3O6/c1-26-15-8-9(16(27-2)11(19)10(15)18)14(24)12-7(13(8)23)6(21-22-12)4-5-20-17(25)28-3/h4-5H2,1-3H3,(H,20,25)(H,21,22)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Howard University

Curated by ChEMBL


Assay Description
Displacement of daunorubicin from human recombinant CBR expressed in Escherichia coli BL21 (DE3)

Bioorg Med Chem 18: 134-41 (2010)


Article DOI: 10.1016/j.bmc.2009.11.011
BindingDB Entry DOI: 10.7270/Q2XG9R7G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%