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Compile Data Set for Download or QSAR

Found 20 hits of non-affinity data for polymerid = 1024,50000929   
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 (CYP19)


(Homo sapiens (human))
BDBM9991
PNG
((2S,6S,15S)-6-hydroxy-2-(methoxymethyl)-15-methylt...)
Show SMILES COC[C@]12CCC[C@H](O)C1=CCC1C3CCC(=O)[C@@]3(C)CCC21
Show InChI InChI=1S/C20H30O3/c1-19-11-9-15-13(14(19)7-8-18(19)22)5-6-16-17(21)4-3-10-20(15,16)12-23-2/h6,13-15,17,21H,3-5,7-12H2,1-2H3/t13?,14?,15?,17-,19-,20-/m0/s1
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n/an/an/an/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 44: 4277-83 (2001)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24303
PNG
((2-methoxy-4-{[3-methoxy-4-(sulfamoyloxy)phenyl](1...)
Show SMILES COc1cc(ccc1OS(N)(=O)=O)C(c1ccc(OS(N)(=O)=O)c(OC)c1)n1cncn1
Show InChI InChI=1S/C17H19N5O8S2/c1-27-15-7-11(3-5-13(15)29-31(18,23)24)17(22-10-20-9-21-22)12-4-6-14(16(8-12)28-2)30-32(19,25)26/h3-10,17H,1-2H3,(H2,18,23,24)(H2,19,25,26)
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n/an/an/an/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...


J Med Chem 51: 4226-38 (2008)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8939
PNG
(4-(5-Methoxy-7b-methyl-3,7b-dihydro-2H-1-oxa-cyclo...)
Show SMILES COc1ccc2c(CCC3(Cc4cnc[nH]4)OC23C)c1
Show InChI InChI=1S/C16H18N2O2/c1-15-14-4-3-13(19-2)7-11(14)5-6-16(15,20-15)8-12-9-17-10-18-12/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,17,18)
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n/an/an/an/an/an/an/an/an/a



Saarland University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H]androstenedione during aromatization. After incubation, the rea...


J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8947
PNG
(6,7-Dihydroxy-2-(1H-imidazol-5-ylmethyl)-3,4-dihyd...)
Show SMILES Oc1cc2CCC(Cc3cnc[nH]3)C(=O)c2cc1O
Show InChI InChI=1S/C14H14N2O3/c17-12-4-8-1-2-9(3-10-6-15-7-16-10)14(19)11(8)5-13(12)18/h4-7,9,17-18H,1-3H2,(H,15,16)
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n/an/an/an/an/an/an/an/an/a



Saarland University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H]androstenedione during aromatization. After incubation, the rea...


J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8948
PNG
(1-{[4-(3-methoxyphenyl)phenyl]methyl}-1H-imidazole...)
Show SMILES COc1cccc(c1)-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C17H16N2O/c1-20-17-4-2-3-16(11-17)15-7-5-14(6-8-15)12-19-10-9-18-13-19/h2-11,13H,12H2,1H3
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n/an/an/an/an/an/an/an/an/a



Saarland University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H]androstenedione during aromatization. After incubation, the rea...


J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8949
PNG
(3-[4-(1H-imidazol-1-ylmethyl)phenyl]phenol | BW95 ...)
Show SMILES Oc1cccc(c1)-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C16H14N2O/c19-16-3-1-2-15(10-16)14-6-4-13(5-7-14)11-18-9-8-17-12-18/h1-10,12,19H,11H2
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n/an/an/an/an/an/an/an/an/a



Saarland University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H]androstenedione during aromatization. After incubation, the rea...


J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8950
PNG
(2-[4-(1H-imidazol-1-ylmethyl)phenyl]benzene-1,4-di...)
Show SMILES Oc1ccc(O)c(c1)-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C16H14N2O2/c19-14-5-6-16(20)15(9-14)13-3-1-12(2-4-13)10-18-8-7-17-11-18/h1-9,11,19-20H,10H2
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n/an/an/an/an/an/an/an/an/a



Saarland University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H]androstenedione during aromatization. After incubation, the rea...


J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8952
PNG
(4-Imidazol-1-ylmethyl-biphenyl-2,3,4-triol | 4-[4-...)
Show SMILES Oc1ccc(c(O)c1O)-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C16H14N2O3/c19-14-6-5-13(15(20)16(14)21)12-3-1-11(2-4-12)9-18-8-7-17-10-18/h1-8,10,19-21H,9H2
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n/an/an/an/an/an/an/an/an/a



Saarland University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H]androstenedione during aromatization. After incubation, the rea...


J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8954
PNG
(1-[(2,5-dimethoxy-1,1-biphenyl-4-yl)methyl]-1H-imi...)
Show SMILES COc1ccc(OC)c(c1)-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C18H18N2O2/c1-21-16-7-8-18(22-2)17(11-16)15-5-3-14(4-6-15)12-20-10-9-19-13-20/h3-11,13H,12H2,1-2H3
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n/an/an/an/an/an/an/an/an/a



Saarland University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H]androstenedione during aromatization. After incubation, the rea...


J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8955
PNG
(1-[(3,4-dimethoxy-1,1-biphenyl-4-yl)methyl]-1H-imi...)
Show SMILES COc1ccc(cc1OC)-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C18H18N2O2/c1-21-17-8-7-16(11-18(17)22-2)15-5-3-14(4-6-15)12-20-10-9-19-13-20/h3-11,13H,12H2,1-2H3
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n/an/an/an/an/an/an/an/an/a



Saarland University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H]androstenedione during aromatization. After incubation, the rea...


J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8957
PNG
(1-[(3,4,5-trimethoxy-1,1-biphenyl-4-yl)methyl]-1H-...)
Show SMILES COc1cc(cc(OC)c1OC)-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C19H20N2O3/c1-22-17-10-16(11-18(23-2)19(17)24-3)15-6-4-14(5-7-15)12-21-9-8-20-13-21/h4-11,13H,12H2,1-3H3
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n/an/an/an/an/an/an/an/an/a



Saarland University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H]androstenedione during aromatization. After incubation, the rea...


J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM9466
PNG
(4-(9-Phenyl-9H-fluoren-9-yl)-4H-1,2,4-triazole | F...)
Show SMILES c1nncn1C1(c2ccccc2-c2ccccc12)c1ccccc1
Show InChI InChI=1S/C21H15N3/c1-2-8-16(9-3-1)21(24-14-22-23-15-24)19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-15H
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n/an/an/an/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM9467
PNG
(1-(9-Phenyl-9H-fluoren-9-yl)-1H-1,2,3-triazole | F...)
Show SMILES c1cn(nn1)C1(c2ccccc2-c2ccccc12)c1ccccc1
Show InChI InChI=1S/C21H15N3/c1-2-8-16(9-3-1)21(24-15-14-22-23-24)19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-15H
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n/an/an/an/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM9474
PNG
(4-[2-(1H-Imidazol-1-yl)ethoxy]-7-methoxy-2H-chrome...)
Show SMILES COc1ccc2c(OCCn3ccnc3)cc(=O)oc2c1
Show InChI InChI=1S/C15H14N2O4/c1-19-11-2-3-12-13(9-15(18)21-14(12)8-11)20-7-6-17-5-4-16-10-17/h2-5,8-10H,6-7H2,1H3
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n/an/an/an/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM9479
PNG
(7-(1H-1,2,4-Triazol-1-ylmethyl)-2H-chromen-2-one |...)
Show SMILES O=c1ccc2ccc(Cn3cncn3)cc2o1
Show InChI InChI=1S/C12H9N3O2/c16-12-4-3-10-2-1-9(5-11(10)17-12)6-15-8-13-7-14-15/h1-5,7-8H,6H2
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n/an/an/an/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM9480
PNG
(7-[2-(1H-Imidazol-1-yl)ethoxy]-2H-chromen-2-one | ...)
Show SMILES O=c1ccc2ccc(OCCn3ccnc3)cc2o1
Show InChI InChI=1S/C14H12N2O3/c17-14-4-2-11-1-3-12(9-13(11)19-14)18-8-7-16-6-5-15-10-16/h1-6,9-10H,7-8H2
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n/an/an/an/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM9481
PNG
(8-(1H-Imidazol-1-ylmethyl)-7-methoxy-2H-chromen-2-...)
Show SMILES COc1ccc2ccc(=O)oc2c1Cn1ccnc1
Show InChI InChI=1S/C14H12N2O3/c1-18-12-4-2-10-3-5-13(17)19-14(10)11(12)8-16-7-6-15-9-16/h2-7,9H,8H2,1H3
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n/an/an/an/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM9484
PNG
(7-methoxy-4-(pyridin-4-yl)-2H-chromen-2-one | Coum...)
Show SMILES COc1ccc2c(cc(=O)oc2c1)-c1ccncc1
Show InChI InChI=1S/C15H11NO3/c1-18-11-2-3-12-13(10-4-6-16-7-5-10)9-15(17)19-14(12)8-11/h2-9H,1H3
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n/an/an/an/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24302
PNG
((2-methoxy-5-{[4-methoxy-3-(sulfamoyloxy)phenyl](1...)
Show SMILES COc1ccc(cc1OS(N)(=O)=O)C(c1ccc(OC)c(OS(N)(=O)=O)c1)n1cncn1
Show InChI InChI=1S/C17H19N5O8S2/c1-27-13-5-3-11(7-15(13)29-31(18,23)24)17(22-10-20-9-21-22)12-4-6-14(28-2)16(8-12)30-32(19,25)26/h3-10,17H,1-2H3,(H2,18,23,24)(H2,19,25,26)
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n/an/an/an/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...


J Med Chem 51: 4226-38 (2008)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8938
PNG
(7-(1H-Imidazol-5-ylmethyl)-8-methyl-5,6-dihydro-na...)
Show SMILES CC1=C(Cc2cnc[nH]2)CCc2cc(O)c(O)cc12
Show InChI InChI=1S/C15H16N2O2/c1-9-10(4-12-7-16-8-17-12)2-3-11-5-14(18)15(19)6-13(9)11/h5-8,18-19H,2-4H2,1H3,(H,16,17)
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n/an/an/an/an/an/an/an/an/a



Saarland University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H]androstenedione during aromatization. After incubation, the rea...


J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair