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Compile Data Set for Download or QSAR

Found 59 hits with Last Name = 'jermihov' and Initial = 'k'   
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 19A1


(Homo sapiens (Human))
BDBM50322045
PNG
((Z)-4-(1-(3,5-Dimethoxyphenyl)-3-(1H-imidazol-1-yl...)
Show SMILES COc1cc(OC)cc(\C=C(/Cn2ccnc2)c2ccc(N)cc2)c1
Show InChI InChI=1S/C20H21N3O2/c1-24-19-10-15(11-20(12-19)25-2)9-17(13-23-8-7-22-14-23)16-3-5-18(21)6-4-16/h3-12,14H,13,21H2,1-2H3/b17-9+
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n/an/a 36n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322044
PNG
((Z)-1-(3-(3,5-Dimethoxyphenyl)-2-(4-nitrophenyl)al...)
Show SMILES COc1cc(OC)cc(\C=C(/Cn2ccnc2)c2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C20H19N3O4/c1-26-19-10-15(11-20(12-19)27-2)9-17(13-22-8-7-21-14-22)16-3-5-18(6-4-16)23(24)25/h3-12,14H,13H2,1-2H3/b17-9+
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n/an/a 70n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347488
PNG
(CHEMBL1802205)
Show SMILES COc1cc(Br)c(Br)c2nc3ccccc3nc12
Show InChI InChI=1S/C13H8Br2N2O/c1-18-10-6-7(14)11(15)13-12(10)16-8-4-2-3-5-9(8)17-13/h2-6H,1H3
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n/an/a 160n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347486
PNG
(CHEMBL1802199)
Show SMILES COc1c(Br)ccc2nc3ccccc3nc12
Show InChI InChI=1S/C13H9BrN2O/c1-17-13-8(14)6-7-11-12(13)16-10-5-3-2-4-9(10)15-11/h2-7H,1H3
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n/an/a 186n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50240895
PNG
(2-(1H-Imidazol-1-yl)-1-(4-nitrophenyl)ethanone | 2...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Cn1ccnc1
Show InChI InChI=1S/C11H9N3O3/c15-11(7-13-6-5-12-8-13)9-1-3-10(4-2-9)14(16)17/h1-6,8H,7H2
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n/an/a 190n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50322046
PNG
(3,4,5-Trimethoxy-4'-amino-trans-stilbene | 4-[2-(3...)
Show SMILES COc1cc(\C=C\c2ccc(N)cc2)cc(OC)c1OC
Show InChI InChI=1S/C17H19NO3/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h4-11H,18H2,1-3H3/b5-4+
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n/an/a 270n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) by UV-vis microplate reader analysis


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347476
PNG
(CHEMBL1802264)
Show SMILES [O-][N+](=O)c1cc(Br)c2nc3ccccc3nc2c1
Show InChI InChI=1S/C12H6BrN3O2/c13-8-5-7(16(17)18)6-11-12(8)15-10-4-2-1-3-9(10)14-11/h1-6H
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Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347471
PNG
(CHEMBL1802260)
Show SMILES Cc1cc(Br)cc2nc3ccccc3nc12
Show InChI InChI=1S/C13H9BrN2/c1-8-6-9(14)7-12-13(8)16-11-5-3-2-4-10(11)15-12/h2-7H,1H3
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n/an/a 450n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347482
PNG
(CHEMBL1802271)
Show SMILES Oc1cccc2nc3cc(Cl)c(Cl)cc3nc12
Show InChI InChI=1S/C12H6Cl2N2O/c13-6-4-9-10(5-7(6)14)16-12-8(15-9)2-1-3-11(12)17/h1-5,17H
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n/an/a 480n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50131692
PNG
(3,5-Dimethoxy-4'-amino-trans-stilbene | 4-[2-(3,5-...)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(N)cc2)c1
Show InChI InChI=1S/C16H17NO2/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11H,17H2,1-2H3/b4-3+
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n/an/a 590n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322060
PNG
(4-(3,4-Dimethoxyphenethyl)aniline | CHEMBL1171680)
Show SMILES COc1ccc(CCc2ccc(N)cc2)cc1OC
Show InChI InChI=1S/C16H19NO2/c1-18-15-10-7-13(11-16(15)19-2)4-3-12-5-8-14(17)9-6-12/h5-11H,3-4,17H2,1-2H3
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n/an/a 670n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347468
PNG
(CHEMBL1802203)
Show SMILES COc1cc(Br)cc2nc3ccccc3nc12
Show InChI InChI=1S/C13H9BrN2O/c1-17-12-7-8(14)6-11-13(12)16-10-5-3-2-4-9(10)15-11/h2-7H,1H3
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n/an/a 690n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322047
PNG
(2,4-Dimethoxy-4'-amino-trans-stilbene | CHEMBL1170...)
Show SMILES COc1ccc(\C=C\c2ccc(N)cc2)c(OC)c1
Show InChI InChI=1S/C16H17NO2/c1-18-15-10-7-13(16(11-15)19-2)6-3-12-4-8-14(17)9-5-12/h3-11H,17H2,1-2H3/b6-3+
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n/an/a 760n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322046
PNG
(3,4,5-Trimethoxy-4'-amino-trans-stilbene | 4-[2-(3...)
Show SMILES COc1cc(\C=C\c2ccc(N)cc2)cc(OC)c1OC
Show InChI InChI=1S/C17H19NO3/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h4-11H,18H2,1-3H3/b5-4+
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n/an/a 900n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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n/an/a 960n/an/an/an/an/an/a



Yunnan Normal University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) assessed as N-methyldihydronicotinamide oxidation per mg of protein a...


J Nat Prod 74: 129-36 (2011)


Article DOI: 10.1021/np100373f
BindingDB Entry DOI: 10.7270/Q20865MS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322050
PNG
(2,3-Dimethoxy-4'-amino-trans-stilbene | CHEMBL1173...)
Show SMILES COc1cccc(\C=C\c2ccc(N)cc2)c1OC
Show InChI InChI=1S/C16H17NO2/c1-18-15-5-3-4-13(16(15)19-2)9-6-12-7-10-14(17)11-8-12/h3-11H,17H2,1-2H3/b9-6+
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n/an/a 980n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347469
PNG
(CHEMBL1802258)
Show SMILES Oc1cc(Br)c(Br)c2nc3ccccc3nc12
Show InChI InChI=1S/C12H6Br2N2O/c13-6-5-9(17)11-12(10(6)14)16-8-4-2-1-3-7(8)15-11/h1-5,17H
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n/an/a 1.40E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50131692
PNG
(3,5-Dimethoxy-4'-amino-trans-stilbene | 4-[2-(3,5-...)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(N)cc2)c1
Show InChI InChI=1S/C16H17NO2/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11H,17H2,1-2H3/b4-3+
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n/an/a 1.70E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) by UV-vis microplate reader analysis


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322049
PNG
(2,5-Dimethoxy-4'-amino-trans-stilbene | CHEMBL1173...)
Show SMILES COc1ccc(OC)c(\C=C\c2ccc(N)cc2)c1
Show InChI InChI=1S/C16H17NO2/c1-18-15-9-10-16(19-2)13(11-15)6-3-12-4-7-14(17)8-5-12/h3-11H,17H2,1-2H3/b6-3+
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n/an/a 1.82E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322067
PNG
(1-(4-Amino-phenyl)-2-imidazol-1-yl-ethanone | 1-(4...)
Show SMILES Nc1ccc(cc1)C(=O)Cn1ccnc1
Show InChI InChI=1S/C11H11N3O/c12-10-3-1-9(2-4-10)11(15)7-14-6-5-13-8-14/h1-6,8H,7,12H2
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n/an/a 1.84E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322054
PNG
(2,3,5-Trimethoxy-4'-amino-trans-stilbene | CHEMBL1...)
Show SMILES COc1cc(OC)c(OC)c(\C=C\c2ccc(N)cc2)c1
Show InChI InChI=1S/C17H19NO3/c1-19-15-10-13(17(21-3)16(11-15)20-2)7-4-12-5-8-14(18)9-6-12/h4-11H,18H2,1-3H3/b7-4+
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n/an/a 2.28E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322059
PNG
(4-(3,5-Dimethoxyphenethyl)benzenamine | CHEMBL1171...)
Show SMILES COc1cc(CCc2ccc(N)cc2)cc(OC)c1
Show InChI InChI=1S/C16H19NO2/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h5-11H,3-4,17H2,1-2H3
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n/an/a 2.76E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322061
PNG
(4-(3,4,5-Trimethoxyphenethyl)aniline | 4-[2-(3,4,5...)
Show SMILES COc1cc(CCc2ccc(N)cc2)cc(OC)c1OC
Show InChI InChI=1S/C17H21NO3/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h6-11H,4-5,18H2,1-3H3
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n/an/a 2.79E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347484
PNG
(CHEMBL1802277)
Show SMILES Cc1nc2c(Br)cc(Br)c(O)c2nc1C
Show InChI InChI=1S/C10H8Br2N2O/c1-4-5(2)14-9-8(13-4)6(11)3-7(12)10(9)15/h3,15H,1-2H3
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n/an/a 2.90E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322065
PNG
(3,5-Diacetoxy-4'-amino-trans-stilbene | CHEMBL1172...)
Show SMILES CC(=O)Oc1cc(OC(C)=O)cc(\C=C\c2ccc(N)cc2)c1
Show InChI InChI=1S/C18H17NO4/c1-12(20)22-17-9-15(10-18(11-17)23-13(2)21)4-3-14-5-7-16(19)8-6-14/h3-11H,19H2,1-2H3/b4-3+
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n/an/a 2.94E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322058
PNG
(3-Methoxyl-4'-amino-trans-stilbene | CHEMBL1173573)
Show SMILES COc1cccc(\C=C\c2ccc(N)cc2)c1
Show InChI InChI=1S/C15H15NO/c1-17-15-4-2-3-13(11-15)6-5-12-7-9-14(16)10-8-12/h2-11H,16H2,1H3/b6-5+
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n/an/a 3.08E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322062
PNG
(3,4'-(Ethane-1,2-diyl)dibenzenamine | CHEMBL117239...)
Show SMILES Nc1ccc(CCc2cccc(N)c2)cc1
Show InChI InChI=1S/C14H16N2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10H,4-5,15-16H2
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n/an/a 3.21E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347472
PNG
(CHEMBL1802261)
Show SMILES Brc1cc(Br)c2nc3ccccc3nc2c1
Show InChI InChI=1S/C12H6Br2N2/c13-7-5-8(14)12-11(6-7)15-9-3-1-2-4-10(9)16-12/h1-6H
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n/an/a 3.30E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347483
PNG
(CHEMBL1802272)
Show SMILES COc1cccc2nc3cc4ccccc4cc3nc12
Show InChI InChI=1S/C17H12N2O/c1-20-16-8-4-7-13-17(16)19-15-10-12-6-3-2-5-11(12)9-14(15)18-13/h2-10H,1H3
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n/an/a 3.50E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322053
PNG
(2,3,4-Trimethoxy-4'-amino-trans-stilbene | CHEMBL1...)
Show SMILES COc1ccc(\C=C\c2ccc(N)cc2)c(OC)c1OC
Show InChI InChI=1S/C17H19NO3/c1-19-15-11-8-13(16(20-2)17(15)21-3)7-4-12-5-9-14(18)10-6-12/h4-11H,18H2,1-3H3/b7-4+
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n/an/a 3.57E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50339150
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2R,3S,4S,5S,...)
Show SMILES C[C@H]1O[C@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-23,25-28H,1H3/t8-,15-,17+,18+,21-/m1/s1
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n/an/a 3.84E+3n/an/an/an/an/an/a



Yunnan Normal University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) assessed as N-methyldihydronicotinamide oxidation per mg of protein a...


J Nat Prod 74: 129-36 (2011)


Article DOI: 10.1021/np100373f
BindingDB Entry DOI: 10.7270/Q20865MS
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347481
PNG
(CHEMBL1802270)
Show SMILES COc1cc(Br)c(Br)c2nc3cc(C)c(C)cc3nc12
Show InChI InChI=1S/C15H12Br2N2O/c1-7-4-10-11(5-8(7)2)19-15-13(17)9(16)6-12(20-3)14(15)18-10/h4-6H,1-3H3
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n/an/a 4.10E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347479
PNG
(CHEMBL1802267)
Show SMILES COc1cccc2nc3cc(Cl)c(Cl)cc3nc12
Show InChI InChI=1S/C13H8Cl2N2O/c1-18-12-4-2-3-9-13(12)17-11-6-8(15)7(14)5-10(11)16-9/h2-6H,1H3
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n/an/a 4.80E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322066
PNG
(3,5-Dihydroxyl-4'-amino-trans-stilbene | CHEMBL117...)
Show SMILES Nc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H13NO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H,15H2/b2-1+
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n/an/a 5.00E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322063
PNG
(3-Amino-4'-amino-trans-stilbene | CHEMBL1171628)
Show SMILES Nc1ccc(\C=C\c2cccc(N)c2)cc1
Show InChI InChI=1S/C14H14N2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10H,15-16H2/b5-4+
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n/an/a 7.47E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322057
PNG
(3-Nitro-4'-nitro-trans-stilbene | CHEMBL1173131)
Show SMILES [O-][N+](=O)c1ccc(\C=C\c2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C14H10N2O4/c17-15(18)13-8-6-11(7-9-13)4-5-12-2-1-3-14(10-12)16(19)20/h1-10H/b5-4+
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n/an/a 8.33E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322056
PNG
((E)-4-(2-(Benzo[d][1,3]dioxol-5-yl)vinyl)benzenami...)
Show SMILES Nc1ccc(\C=C\c2ccc3OCOc3c2)cc1
Show InChI InChI=1S/C15H13NO2/c16-13-6-3-11(4-7-13)1-2-12-5-8-14-15(9-12)18-10-17-14/h1-9H,10,16H2/b2-1+
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n/an/a 8.49E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322064
PNG
(3,5-Diamino-4'-amino-trans-stilbene | CHEMBL117109...)
Show SMILES Nc1ccc(\C=C\c2cc(N)cc(N)c2)cc1
Show InChI InChI=1S/C14H15N3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9H,15-17H2/b2-1+
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n/an/a 8.51E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347478
PNG
(CHEMBL1802266)
Show SMILES COc1cc(Br)cc2nc3cc(C)c(C)cc3nc12
Show InChI InChI=1S/C15H13BrN2O/c1-8-4-11-12(5-9(8)2)18-15-13(17-11)6-10(16)7-14(15)19-3/h4-7H,1-3H3
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n/an/a 1.05E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322048
PNG
(2,4-Dimethoxy-3'-amino-trans-stilbene | CHEMBL1173...)
Show SMILES COc1ccc(\C=C\c2cccc(N)c2)c(OC)c1
Show InChI InChI=1S/C16H17NO2/c1-18-15-9-8-13(16(11-15)19-2)7-6-12-4-3-5-14(17)10-12/h3-11H,17H2,1-2H3/b7-6+
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n/an/a 1.11E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347489
PNG
(CHEMBL1802273)
Show SMILES c1ccc2cc3nc4ccccc4nc3cc2c1
Show InChI InChI=1S/C16H10N2/c1-2-6-12-10-16-15(9-11(12)5-1)17-13-7-3-4-8-14(13)18-16/h1-10H
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n/an/a 1.12E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347480
PNG
(CHEMBL1802269)
Show SMILES COc1ccc(Br)c2nc3cc(C)c(C)cc3nc12
Show InChI InChI=1S/C15H13BrN2O/c1-8-6-11-12(7-9(8)2)18-15-13(19-3)5-4-10(16)14(15)17-11/h4-7H,1-3H3
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n/an/a 1.13E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM81111
PNG
(1-methoxy-7,8-dimethyl-phenazine | 1-methoxy-7,8-d...)
Show SMILES COc1cccc2nc3cc(C)c(C)cc3nc12
Show InChI InChI=1S/C15H14N2O/c1-9-7-12-13(8-10(9)2)17-15-11(16-12)5-4-6-14(15)18-3/h4-8H,1-3H3
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n/an/a 1.17E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347470
PNG
(CHEMBL1802259)
Show SMILES Cc1cc2nc3ccccc3nc2cc1C
Show InChI InChI=1S/C14H12N2/c1-9-7-13-14(8-10(9)2)16-12-6-4-3-5-11(12)15-13/h3-8H,1-2H3
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n/an/a 1.35E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322051
PNG
(3,4-Dimethoxy-4'-amino-trans-stilbene | CHEMBL1172...)
Show SMILES COc1ccc(\C=C\c2ccc(N)cc2)cc1OC
Show InChI InChI=1S/C16H17NO2/c1-18-15-10-7-13(11-16(15)19-2)4-3-12-5-8-14(17)9-6-12/h3-11H,17H2,1-2H3/b4-3+
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n/an/a 1.45E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347474
PNG
(CHEMBL1420181)
Show SMILES COc1ccc2nc3ccccc3nc2c1
Show InChI InChI=1S/C13H10N2O/c1-16-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14-12/h2-8H,1H3
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n/an/a 1.53E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322052
PNG
(3,4,5-Trimethoxy-3'-amino-trans-stilbene | CHEMBL1...)
Show SMILES COc1cc(\C=C\c2cccc(N)c2)cc(OC)c1OC
Show InChI InChI=1S/C17H19NO3/c1-19-15-10-13(11-16(20-2)17(15)21-3)8-7-12-5-4-6-14(18)9-12/h4-11H,18H2,1-3H3/b8-7+
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n/an/a 1.64E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347475
PNG
(CHEMBL1802263)
Show SMILES COc1cc2nc3ccccc3nc2cc1OC
Show InChI InChI=1S/C14H12N2O2/c1-17-13-7-11-12(8-14(13)18-2)16-10-6-4-3-5-9(10)15-11/h3-8H,1-2H3
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n/an/a 1.82E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347487
PNG
(CHEMBL1802200)
Show SMILES COc1c(Br)cc(Br)c2nc3ccccc3nc12
Show InChI InChI=1S/C13H8Br2N2O/c1-18-13-8(15)6-7(14)11-12(13)17-10-5-3-2-4-9(10)16-11/h2-6H,1H3
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n/an/a 1.85E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50322055
PNG
((E)-3-(2-(Benzo[d][1,3]dioxol-5-yl)vinyl)benzenami...)
Show SMILES Nc1cccc(\C=C\c2ccc3OCOc3c2)c1
Show InChI InChI=1S/C15H13NO2/c16-13-3-1-2-11(8-13)4-5-12-6-7-14-15(9-12)18-10-17-14/h1-9H,10,16H2/b5-4+
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n/an/a 2.19E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
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