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Compile Data Set for Download or QSAR

Found 86 hits with Last Name = 'paula' and Initial = 's'   
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
Aromatase


(Homo sapiens (Human))		BDBM13061
PNG
(4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitr...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
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n/an/a 2.80n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase expressed in baculovirus-infected cell system using 7-methoxy-trifluoromethylcoumarin as substrate after 30...

Bioorg Med Chem 22: 126-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.045
BindingDB Entry DOI: 10.7270/Q2D79CXT
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM10015
PNG
(2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N
Show InChI InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
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n/an/a 12n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of aromatase

Bioorg Med Chem 20: 2603-13 (2012)


Article DOI: 10.1016/j.bmc.2012.02.042
BindingDB Entry DOI: 10.7270/Q29S1S24
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50140241
PNG
(Allopurinol | Aloral | Aluline 100 | Aluline 300 |...)
Show SMILES O=c1[nH]cnc2[nH]ncc12
Show InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
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n/an/a 200n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)

Bioorg Med Chem 24: 578-87 (2016)


Article DOI: 10.1016/j.bmc.2015.12.024
BindingDB Entry DOI: 10.7270/Q23F4RJT
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50380169
PNG
(CHEMBL2011180)
Show SMILES COc1ccc2OCC(C(=O)c2c1)c1ccccc1
Show InChI InChI=1S/C16H14O3/c1-18-12-7-8-15-13(9-12)16(17)14(10-19-15)11-5-3-2-4-6-11/h2-9,14H,10H2,1H3
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n/an/a 260n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by...

Bioorg Med Chem 20: 2603-13 (2012)


Article DOI: 10.1016/j.bmc.2012.02.042
BindingDB Entry DOI: 10.7270/Q29S1S24
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34117
PNG
(hydroquinone derivative, 5a)
Show SMILES CCC(C)(C)c1cc(O)c(cc1O)C(C)(C)CC
Show InChI InChI=1S/C16H26O2/c1-7-15(3,4)11-9-14(18)12(10-13(11)17)16(5,6)8-2/h9-10,17-18H,7-8H2,1-6H3
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n/an/a 340n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 6613-9 (2009)


Article DOI: 10.1016/j.bmc.2009.07.075
BindingDB Entry DOI: 10.7270/Q2154FCG
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34118
PNG
(hydroquinone derivative, 5b)
Show SMILES CCC(C)(CC)c1cc(O)c(cc1O)C(C)(CC)CC
Show InChI InChI=1S/C18H30O2/c1-7-17(5,8-2)13-11-16(20)14(12-15(13)19)18(6,9-3)10-4/h11-12,19-20H,7-10H2,1-6H3
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n/an/a 610n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 6613-9 (2009)


Article DOI: 10.1016/j.bmc.2009.07.075
BindingDB Entry DOI: 10.7270/Q2154FCG
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50445501
PNG
(CHEMBL3105528)
Show SMILES Fc1ccc2OCC(C(=O)c2c1)c1cccnc1
Show InChI InChI=1S/C14H10FNO2/c15-10-3-4-13-11(6-10)14(17)12(8-18-13)9-2-1-5-16-7-9/h1-7,12H,8H2
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n/an/a 800n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase expressed in baculovirus-infected cell system using 7-methoxy-trifluoromethylcoumarin as substrate after 30...

Bioorg Med Chem 22: 126-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.045
BindingDB Entry DOI: 10.7270/Q2D79CXT
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM50157556
PNG
(3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)...)
Show SMILES Oc1ccc(\C=C\C(=O)c2ccc(O)c(O)c2O)cc1O
Show InChI InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+
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n/an/a 1.20E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis

Bioorg Med Chem 24: 578-87 (2016)


Article DOI: 10.1016/j.bmc.2015.12.024
BindingDB Entry DOI: 10.7270/Q23F4RJT
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by...

Bioorg Med Chem 20: 2603-13 (2012)


Article DOI: 10.1016/j.bmc.2012.02.042
BindingDB Entry DOI: 10.7270/Q29S1S24
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM50042949
PNG
((E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl...)
Show SMILES Oc1ccc(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1
Show InChI InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+
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n/an/a 1.30E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis

Bioorg Med Chem 24: 578-87 (2016)


Article DOI: 10.1016/j.bmc.2015.12.024
BindingDB Entry DOI: 10.7270/Q23F4RJT
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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n/an/a 1.50E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of aromatase

Bioorg Med Chem 20: 2603-13 (2012)


Article DOI: 10.1016/j.bmc.2012.02.042
BindingDB Entry DOI: 10.7270/Q29S1S24
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34125
PNG
(2-Phenylhydroquinone, 7 | hydroquinone derivative,...)
Show SMILES Oc1ccc(O)c(c1)-c1ccccc1
Show InChI InChI=1S/C12H10O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H
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n/an/a 2.29E+3n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 1353-60 (2009)


Article DOI: 10.1016/j.bmc.2008.12.010
BindingDB Entry DOI: 10.7270/Q2WD3XX7
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50380168
PNG
(CHEMBL2011177)
Show SMILES O=C1C(COc2ccccc12)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H16O3/c22-21-18-8-4-5-9-20(18)23-14-19(21)15-10-12-17(13-11-15)24-16-6-2-1-3-7-16/h1-13,19H,14H2
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n/an/a 2.40E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by...

Bioorg Med Chem 20: 2603-13 (2012)


Article DOI: 10.1016/j.bmc.2012.02.042
BindingDB Entry DOI: 10.7270/Q29S1S24
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50445503
PNG
(CHEMBL3105526)
Show SMILES COc1ccc2OCC(C(=O)c2c1)c1cccnc1
Show InChI InChI=1S/C15H13NO3/c1-18-11-4-5-14-12(7-11)15(17)13(9-19-14)10-3-2-6-16-8-10/h2-8,13H,9H2,1H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase expressed in baculovirus-infected cell system using 7-methoxy-trifluoromethylcoumarin as substrate after 30...

Bioorg Med Chem 22: 126-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.045
BindingDB Entry DOI: 10.7270/Q2D79CXT
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34122
PNG
(hydroquinone derivative, 9)
Show SMILES CC(C)(C)c1cc(OC(=O)CCCN)c(cc1O)C(C)(C)C
Show InChI InChI=1S/C18H29NO3/c1-17(2,3)12-11-15(22-16(21)8-7-9-19)13(10-14(12)20)18(4,5)6/h10-11,20H,7-9,19H2,1-6H3
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n/an/a 2.60E+3n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 6613-9 (2009)


Article DOI: 10.1016/j.bmc.2009.07.075
BindingDB Entry DOI: 10.7270/Q2154FCG
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM50157562
PNG
(1,3-bis(3,4-dihydroxyphenyl)prop-2-en-1-one | 3,3'...)
Show SMILES Oc1ccc(\C=C\C(=O)c2ccc(O)c(O)c2)cc1O
Show InChI InChI=1S/C15H12O5/c16-11(10-3-6-13(18)15(20)8-10)4-1-9-2-5-12(17)14(19)7-9/h1-8,17-20H/b4-1+
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n/an/a 3.00E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis

Bioorg Med Chem 24: 578-87 (2016)


Article DOI: 10.1016/j.bmc.2015.12.024
BindingDB Entry DOI: 10.7270/Q23F4RJT
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34119
PNG
(hydroquinone derivative, 5c)
Show SMILES CCC(CC)(CC)c1cc(O)c(cc1O)C(CC)(CC)CC
Show InChI InChI=1S/C20H34O2/c1-7-19(8-2,9-3)15-13-18(22)16(14-17(15)21)20(10-4,11-5)12-6/h13-14,21-22H,7-12H2,1-6H3
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n/an/a 3.30E+3n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 6613-9 (2009)


Article DOI: 10.1016/j.bmc.2009.07.075
BindingDB Entry DOI: 10.7270/Q2154FCG
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34115
PNG
(hydroquinone derivative, 3a)
Show SMILES CCC(C)(C)c1cc(O)c(Cc2ccc(cc2)[N+]([O-])=O)cc1O
Show InChI InChI=1S/C18H21NO4/c1-4-18(2,3)15-11-16(20)13(10-17(15)21)9-12-5-7-14(8-6-12)19(22)23/h5-8,10-11,20-21H,4,9H2,1-3H3
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n/an/a 3.80E+3n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 6613-9 (2009)


Article DOI: 10.1016/j.bmc.2009.07.075
BindingDB Entry DOI: 10.7270/Q2154FCG
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM50042962
PNG
((E)-3-(3,4-Dihydroxy-phenyl)-1-(4-hydroxy-phenyl)-...)
Show SMILES Oc1ccc(cc1)C(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H12O4/c16-12-5-3-11(4-6-12)13(17)7-1-10-2-8-14(18)15(19)9-10/h1-9,16,18-19H/b7-1+
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n/an/a 4.30E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis

Bioorg Med Chem 24: 578-87 (2016)


Article DOI: 10.1016/j.bmc.2015.12.024
BindingDB Entry DOI: 10.7270/Q23F4RJT
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50380176
PNG
(CHEMBL2011188)
Show SMILES Clc1ccc2OCC(C(=O)c2c1)c1ccccc1
Show InChI InChI=1S/C15H11ClO2/c16-11-6-7-14-12(8-11)15(17)13(9-18-14)10-4-2-1-3-5-10/h1-8,13H,9H2
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n/an/a 5.10E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by...

Bioorg Med Chem 20: 2603-13 (2012)


Article DOI: 10.1016/j.bmc.2012.02.042
BindingDB Entry DOI: 10.7270/Q29S1S24
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM50042979
PNG
(3-(3,4-Dihydroxy-phenyl)-1-(3-hydroxy-phenyl)-prop...)
Show SMILES Oc1cccc(c1)C(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H12O4/c16-12-3-1-2-11(9-12)13(17)6-4-10-5-7-14(18)15(19)8-10/h1-9,16,18-19H/b6-4+
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n/an/a 5.30E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis

Bioorg Med Chem 24: 578-87 (2016)


Article DOI: 10.1016/j.bmc.2015.12.024
BindingDB Entry DOI: 10.7270/Q23F4RJT
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM50140244
PNG
(CHEMBL3754082)
Show SMILES Oc1ccc(\C=C\C(=O)c2ccc(O)c(O)c2O)c(O)c1O
Show InChI InChI=1S/C15H12O7/c16-9(8-3-6-11(18)15(22)13(8)20)4-1-7-2-5-10(17)14(21)12(7)19/h1-6,17-22H/b4-1+
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n/an/a 5.50E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis

Bioorg Med Chem 24: 578-87 (2016)


Article DOI: 10.1016/j.bmc.2015.12.024
BindingDB Entry DOI: 10.7270/Q23F4RJT
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34112
PNG
(hydroquinone derivative, 2b)
Show SMILES Oc1ccc(O)c(Cc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C13H11NO4/c15-12-5-6-13(16)10(8-12)7-9-1-3-11(4-2-9)14(17)18/h1-6,8,15-16H,7H2
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n/an/a 5.70E+3n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 6613-9 (2009)


Article DOI: 10.1016/j.bmc.2009.07.075
BindingDB Entry DOI: 10.7270/Q2154FCG
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50380174
PNG
(CHEMBL2011186)
Show SMILES O=C1C(COc2ccccc12)c1cccnc1
Show InChI InChI=1S/C14H11NO2/c16-14-11-5-1-2-6-13(11)17-9-12(14)10-4-3-7-15-8-10/h1-8,12H,9H2
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n/an/a 5.80E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by...

Bioorg Med Chem 20: 2603-13 (2012)


Article DOI: 10.1016/j.bmc.2012.02.042
BindingDB Entry DOI: 10.7270/Q29S1S24
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34120
PNG
(hydroquinone derivative, 6)
Show SMILES Oc1cc(CC=C)c(O)cc1CC=C
Show InChI InChI=1S/C12H14O2/c1-3-5-9-7-12(14)10(6-4-2)8-11(9)13/h3-4,7-8,13-14H,1-2,5-6H2
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n/an/a 6.00E+3n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 6613-9 (2009)


Article DOI: 10.1016/j.bmc.2009.07.075
BindingDB Entry DOI: 10.7270/Q2154FCG
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM50140246
PNG
(CHEMBL1966973)
Show SMILES Oc1cc(O)cc(c1)C(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H12O5/c16-11-6-10(7-12(17)8-11)13(18)3-1-9-2-4-14(19)15(20)5-9/h1-8,16-17,19-20H/b3-1+
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n/an/a 6.50E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis

Bioorg Med Chem 24: 578-87 (2016)


Article DOI: 10.1016/j.bmc.2015.12.024
BindingDB Entry DOI: 10.7270/Q23F4RJT
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34113
PNG
(hydroquinone derivative, 2c)
Show SMILES COc1ccc(Cc2cc(O)ccc2O)cc1
Show InChI InChI=1S/C14H14O3/c1-17-13-5-2-10(3-6-13)8-11-9-12(15)4-7-14(11)16/h2-7,9,15-16H,8H2,1H3
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n/an/a 7.30E+3n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 6613-9 (2009)


Article DOI: 10.1016/j.bmc.2009.07.075
BindingDB Entry DOI: 10.7270/Q2154FCG
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50051358
PNG
(2,3-Dihydroflavone | 2,3-dihydro-2-phenyl-4H-1-ben...)
Show SMILES O=C1CC(Oc2ccccc12)c1ccccc1
Show InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
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n/an/a 8.00E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Bioorg Med Chem 22: 126-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.045
BindingDB Entry DOI: 10.7270/Q2D79CXT
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM50140243
PNG
(CHEMBL3754006)
Show SMILES Oc1ccc(O)c(\C=C\C(=O)c2ccc(O)c(O)c2)c1
Show InChI InChI=1S/C15H12O5/c16-11-3-6-13(18)9(7-11)1-4-12(17)10-2-5-14(19)15(20)8-10/h1-8,16,18-20H/b4-1+
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n/an/a 8.60E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis

Bioorg Med Chem 24: 578-87 (2016)


Article DOI: 10.1016/j.bmc.2015.12.024
BindingDB Entry DOI: 10.7270/Q23F4RJT
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34134
PNG
(2,5-dibenzylbenzene-1,4-diol, 6a)
Show SMILES Oc1cc(Cc2ccccc2)c(O)cc1Cc1ccccc1
Show InChI InChI=1S/C20H18O2/c21-19-14-18(12-16-9-5-2-6-10-16)20(22)13-17(19)11-15-7-3-1-4-8-15/h1-10,13-14,21-22H,11-12H2
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n/an/a 9.40E+3n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 1353-60 (2009)


Article DOI: 10.1016/j.bmc.2008.12.010
BindingDB Entry DOI: 10.7270/Q2WD3XX7
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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n/an/a 1.00E+4n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Bioorg Med Chem 22: 126-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.045
BindingDB Entry DOI: 10.7270/Q2D79CXT
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50380160
PNG
(CHEMBL2011184)
Show SMILES COc1cc(OC)cc(c1)C1COc2ccccc2C1=O
Show InChI InChI=1S/C17H16O4/c1-19-12-7-11(8-13(9-12)20-2)15-10-21-16-6-4-3-5-14(16)17(15)18/h3-9,15H,10H2,1-2H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by...

Bioorg Med Chem 20: 2603-13 (2012)


Article DOI: 10.1016/j.bmc.2012.02.042
BindingDB Entry DOI: 10.7270/Q29S1S24
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34124
PNG
(hydroquinone derivative, 1b)
Show SMILES Oc1ccc(O)c(c1)C1CCCCCCC1
Show InChI InChI=1S/C14H20O2/c15-12-8-9-14(16)13(10-12)11-6-4-2-1-3-5-7-11/h8-11,15-16H,1-7H2
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n/an/a 1.15E+4n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 1353-60 (2009)


Article DOI: 10.1016/j.bmc.2008.12.010
BindingDB Entry DOI: 10.7270/Q2WD3XX7
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34131
PNG
(2,2-methanediylbis(4-tert-butylphenol), 5a)
Show SMILES CC(C)(C)c1ccc(O)c(Cc2cc(ccc2O)C(C)(C)C)c1
Show InChI InChI=1S/C21H28O2/c1-20(2,3)16-7-9-18(22)14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)23/h7-10,12-13,22-23H,11H2,1-6H3
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n/an/a 1.18E+4n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 1353-60 (2009)


Article DOI: 10.1016/j.bmc.2008.12.010
BindingDB Entry DOI: 10.7270/Q2WD3XX7
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34116
PNG
(hydroquinone derivative, 3b)
Show SMILES CCC(C)(CC)c1cc(O)c(Cc2ccc(cc2)[N+]([O-])=O)cc1O
Show InChI InChI=1S/C19H23NO4/c1-4-19(3,5-2)16-12-17(21)14(11-18(16)22)10-13-6-8-15(9-7-13)20(23)24/h6-9,11-12,21-22H,4-5,10H2,1-3H3
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n/an/a 1.20E+4n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 6613-9 (2009)


Article DOI: 10.1016/j.bmc.2009.07.075
BindingDB Entry DOI: 10.7270/Q2154FCG
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50445509
PNG
(CHEMBL3105517)
Show SMILES Fc1cccc2C(=O)C(COc12)c1ccccc1
Show InChI InChI=1S/C15H11FO2/c16-13-8-4-7-11-14(17)12(9-18-15(11)13)10-5-2-1-3-6-10/h1-8,12H,9H2
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n/an/a 1.50E+4n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase expressed in baculovirus-infected cell system using 7-methoxy-trifluoromethylcoumarin as substrate after 30...

Bioorg Med Chem 22: 126-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.045
BindingDB Entry DOI: 10.7270/Q2D79CXT
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34136
PNG
(1,1-methanediyldinaphthalen-2-ol, 7b)
Show SMILES Oc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12
Show InChI InChI=1S/C21H16O2/c22-20-11-9-14-5-1-3-7-16(14)18(20)13-19-17-8-4-2-6-15(17)10-12-21(19)23/h1-12,22-23H,13H2
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n/an/a 1.50E+4n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 1353-60 (2009)


Article DOI: 10.1016/j.bmc.2008.12.010
BindingDB Entry DOI: 10.7270/Q2WD3XX7
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM50042966
PNG
(3-(3,4-Dihydroxy-phenyl)-1-(2,5-dihydroxy-phenyl)-...)
Show SMILES Oc1ccc(O)c(c1)C(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H12O5/c16-10-3-6-13(18)11(8-10)12(17)4-1-9-2-5-14(19)15(20)7-9/h1-8,16,18-20H/b4-1+
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n/an/a 1.70E+4n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis

Bioorg Med Chem 24: 578-87 (2016)


Article DOI: 10.1016/j.bmc.2015.12.024
BindingDB Entry DOI: 10.7270/Q23F4RJT
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50380168
PNG
(CHEMBL2011177)
Show SMILES O=C1C(COc2ccccc12)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H16O3/c22-21-18-8-4-5-9-20(18)23-14-19(21)15-10-12-17(13-11-15)24-16-6-2-1-3-7-16/h1-13,19H,14H2
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n/an/a 1.70E+4n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human MCF7 cells

Bioorg Med Chem 22: 126-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.045
BindingDB Entry DOI: 10.7270/Q2D79CXT
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34139
PNG
(4-(7-methyloctyl)phenol, 10)
Show SMILES CC(C)CCCCCCc1ccc(O)cc1
Show InChI InChI=1S/C15H24O/c1-13(2)7-5-3-4-6-8-14-9-11-15(16)12-10-14/h9-13,16H,3-8H2,1-2H3
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n/an/a 1.72E+4n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 1353-60 (2009)


Article DOI: 10.1016/j.bmc.2008.12.010
BindingDB Entry DOI: 10.7270/Q2WD3XX7
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50380164
PNG
(CHEMBL2011173)
Show SMILES Cc1ccc2C(=O)C(COc2c1)c1ccccc1
Show InChI InChI=1S/C16H14O2/c1-11-7-8-13-15(9-11)18-10-14(16(13)17)12-5-3-2-4-6-12/h2-9,14H,10H2,1H3
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n/an/a 1.80E+4n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by...

Bioorg Med Chem 20: 2603-13 (2012)


Article DOI: 10.1016/j.bmc.2012.02.042
BindingDB Entry DOI: 10.7270/Q29S1S24
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM50140242
PNG
(CHEMBL3754732)
Show SMILES Oc1ccc(cc1O)C(=O)\C=C\c1ccc(O)c(O)c1O
Show InChI InChI=1S/C15H12O6/c16-10(9-3-5-11(17)13(19)7-9)4-1-8-2-6-12(18)15(21)14(8)20/h1-7,17-21H/b4-1+
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n/an/a 1.80E+4n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis

Bioorg Med Chem 24: 578-87 (2016)


Article DOI: 10.1016/j.bmc.2015.12.024
BindingDB Entry DOI: 10.7270/Q23F4RJT
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34123
PNG
(phenol derivative, 1a)
Show SMILES CC(C)Cc1ccc(CC(C)C)c(O)c1
Show InChI InChI=1S/C14H22O/c1-10(2)7-12-5-6-13(8-11(3)4)14(15)9-12/h5-6,9-11,15H,7-8H2,1-4H3
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n/an/a 1.88E+4n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 1353-60 (2009)


Article DOI: 10.1016/j.bmc.2008.12.010
BindingDB Entry DOI: 10.7270/Q2WD3XX7
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34126
PNG
(US9688816, 1 | bis(2,6-dimethylphenol), 2)
Show SMILES Cc1cc(cc(C)c1O)C(C)(C)c1cc(C)c(O)c(C)c1
Show InChI InChI=1S/C19H24O2/c1-11-7-15(8-12(2)17(11)20)19(5,6)16-9-13(3)18(21)14(4)10-16/h7-10,20-21H,1-6H3
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PubMed
n/an/a 1.95E+4n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 1353-60 (2009)


Article DOI: 10.1016/j.bmc.2008.12.010
BindingDB Entry DOI: 10.7270/Q2WD3XX7
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50445505
PNG
(CHEMBL3105522)
Show SMILES Fc1cc(F)cc(c1)C1COc2ccccc2C1=O
Show InChI InChI=1S/C15H10F2O2/c16-10-5-9(6-11(17)7-10)13-8-19-14-4-2-1-3-12(14)15(13)18/h1-7,13H,8H2
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n/an/a 2.00E+4n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase expressed in baculovirus-infected cell system using 7-methoxy-trifluoromethylcoumarin as substrate after 30...

Bioorg Med Chem 22: 126-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.045
BindingDB Entry DOI: 10.7270/Q2D79CXT
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50380167
PNG
(CHEMBL2011176)
Show SMILES O=C1C(COc2ccc3ccccc3c12)c1ccccc1
Show InChI InChI=1S/C19H14O2/c20-19-16(13-6-2-1-3-7-13)12-21-17-11-10-14-8-4-5-9-15(14)18(17)19/h1-11,16H,12H2
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n/an/a 2.00E+4n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by...

Bioorg Med Chem 20: 2603-13 (2012)


Article DOI: 10.1016/j.bmc.2012.02.042
BindingDB Entry DOI: 10.7270/Q29S1S24
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50380165
PNG
(CHEMBL2011174)
Show SMILES Cc1cccc(c1)C1COc2ccccc2C1=O
Show InChI InChI=1S/C16H14O2/c1-11-5-4-6-12(9-11)14-10-18-15-8-3-2-7-13(15)16(14)17/h2-9,14H,10H2,1H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by...

Bioorg Med Chem 20: 2603-13 (2012)


Article DOI: 10.1016/j.bmc.2012.02.042
BindingDB Entry DOI: 10.7270/Q29S1S24
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34111
PNG
(BMC171353 Compound 6b | hydroquinone derivative, 2...)
Show SMILES Oc1ccc(O)c(Cc2ccccc2)c1
Show InChI InChI=1S/C13H12O2/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,14-15H,8H2
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n/an/a 2.02E+4n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 1353-60 (2009)


Article DOI: 10.1016/j.bmc.2008.12.010
BindingDB Entry DOI: 10.7270/Q2WD3XX7
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34140
PNG
(2,2,2-methanetriyltris(4-tert-butylphenol), 11)
Show SMILES CC(C)(C)c1ccc(O)c(c1)C(c1cc(ccc1O)C(C)(C)C)c1cc(ccc1O)C(C)(C)C
Show InChI InChI=1S/C31H40O3/c1-29(2,3)19-10-13-25(32)22(16-19)28(23-17-20(30(4,5)6)11-14-26(23)33)24-18-21(31(7,8)9)12-15-27(24)34/h10-18,28,32-34H,1-9H3
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n/an/a 2.13E+4n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 1353-60 (2009)


Article DOI: 10.1016/j.bmc.2008.12.010
BindingDB Entry DOI: 10.7270/Q2WD3XX7
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM34138
PNG
(4,5-dibenzylbenzene-1,2-diol, 9)
Show SMILES Oc1cc(Cc2ccccc2)c(Cc2ccccc2)cc1O
Show InChI InChI=1S/C20H18O2/c21-19-13-17(11-15-7-3-1-4-8-15)18(14-20(19)22)12-16-9-5-2-6-10-16/h1-10,13-14,21-22H,11-12H2
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PubMed
n/an/a 2.38E+4n/an/an/an/a7.337



Northern Kentucky University



Assay Description
Inhibitory potencies of compounds were determined in a coupled ATPase activity assay using SERCA microsomes at 14 different inhibitor concentrations....

Bioorg Med Chem 17: 1353-60 (2009)


Article DOI: 10.1016/j.bmc.2008.12.010
BindingDB Entry DOI: 10.7270/Q2WD3XX7
More data for this
Ligand-Target Pair
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