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PubMed code 16451067

Compile data set for download or QSAR
Found 16 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
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10007
PNG
(4-[(6-methoxy-1-benzofuran-2-yl)(1H-1,2,4-triazol-...)
Show SMILES COc1ccc2cc(oc2c1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C19H14N4O2/c1-24-16-7-6-15-8-18(25-17(15)9-16)19(23-12-21-11-22-23)14-4-2-13(10-20)3-5-14/h2-9,11-12,19H,1H3
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PubMed
n/an/a 10n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10013
PNG
(4-[(6-Hydroxybenzofuran-2-yl)-[1,2,4]triazol-1-ylm...)
Show SMILES Oc1ccc2cc(oc2c1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C18H12N4O2/c19-9-12-1-3-13(4-2-12)18(22-11-20-10-21-22)17-7-14-5-6-15(23)8-16(14)24-17/h1-8,10-11,18,23H
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PubMed
n/an/a 20n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10005
PNG
(1-[(4-chlorophenyl)(6-methoxy-1-benzofuran-2-yl)me...)
Show SMILES COc1ccc2cc(oc2c1)C(c1ccc(Cl)cc1)n1cncn1
Show InChI InChI=1S/C18H14ClN3O2/c1-23-15-7-4-13-8-17(24-16(13)9-15)18(22-11-20-10-21-22)12-2-5-14(19)6-3-12/h2-11,18H,1H3
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n/an/a 44n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10000
PNG
((4-fluorophenyl)(6-methoxy-1-benzofuran-2-yl)pyrid...)
Show SMILES COc1ccc2cc(oc2c1)C(O)(c1ccc(F)cc1)c1cccnc1
Show InChI InChI=1S/C21H16FNO3/c1-25-18-9-4-14-11-20(26-19(14)12-18)21(24,16-3-2-10-23-13-16)15-5-7-17(22)8-6-15/h2-13,24H,1H3
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n/an/a 44n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10001
PNG
((4-chlorophenyl)(6-methoxy-1-benzofuran-2-yl)pyrid...)
Show SMILES COc1ccc2cc(oc2c1)C(O)(c1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C21H16ClNO3/c1-25-18-9-4-14-11-20(26-19(14)12-18)21(24,16-3-2-10-23-13-16)15-5-7-17(22)8-6-15/h2-13,24H,1H3
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PubMed
n/an/a 49n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10004
PNG
(1-[(4-fluorophenyl)(6-methoxy-1-benzofuran-2-yl)me...)
Show SMILES COc1ccc2cc(oc2c1)C(c1ccc(F)cc1)n1cncn1
Show InChI InChI=1S/C18H14FN3O2/c1-23-15-7-4-13-8-17(24-16(13)9-15)18(22-11-20-10-21-22)12-2-5-14(19)6-3-12/h2-11,18H,1H3
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n/an/a 49n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10014
PNG
(2-[(4-Nitrophenyl)-[1,2,4]triazol-1-ylmethyl]benzo...)
Show SMILES Oc1ccc2cc(oc2c1)C(c1ccc(cc1)N(=O)=O)n1cncn1
Show InChI InChI=1S/C17H12N4O4/c22-14-6-3-12-7-16(25-15(12)8-14)17(20-10-18-9-19-20)11-1-4-13(5-2-11)21(23)24/h1-10,17,22H
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n/an/a 60n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10009
PNG
(1-[(6-Methoxybenzofuran-2-yl)-p-tolylmethyl]-1H-1,...)
Show SMILES COc1ccc2cc(oc2c1)C(c1ccc(C)cc1)n1cncn1
Show InChI InChI=1S/C19H17N3O2/c1-13-3-5-14(6-4-13)19(22-12-20-11-21-22)18-9-15-7-8-16(23-2)10-17(15)24-18/h3-12,19H,1-2H3
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n/an/a 100n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10003
PNG
(1-[(6-Methoxybenzofuran-2-yl)-(4-methoxyphenyl)met...)
Show SMILES COc1ccc(cc1)C(c1cc2ccc(OC)cc2o1)n1ccnc1
Show InChI InChI=1S/C20H18N2O3/c1-23-16-6-3-14(4-7-16)20(22-10-9-21-13-22)19-11-15-5-8-17(24-2)12-18(15)25-19/h3-13,20H,1-2H3
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n/an/a 130n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10010
PNG
(1-[(6-Methoxybenzofuran-2-yl)-(4-trifluoromethylph...)
Show SMILES COc1ccc2cc(oc2c1)C(c1ccc(cc1)C(F)(F)F)n1cncn1
Show InChI InChI=1S/C19H14F3N3O2/c1-26-15-7-4-13-8-17(27-16(13)9-15)18(25-11-23-10-24-25)12-2-5-14(6-3-12)19(20,21)22/h2-11,18H,1H3
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n/an/a 130n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10006
PNG
(1-[(6-Methoxybenzofuran-2-yl)-(4-methoxyphenyl)met...)
Show SMILES COc1ccc(cc1)C(c1cc2ccc(OC)cc2o1)n1cncn1
Show InChI InChI=1S/C19H17N3O3/c1-23-15-6-3-13(4-7-15)19(22-12-20-11-21-22)18-9-14-5-8-16(24-2)10-17(14)25-18/h3-12,19H,1-2H3
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n/an/a 130n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10002
PNG
((6-Methoxybenzofuran-2-yl)-(4-methoxyphenyl)-3-pyr...)
Show SMILES COc1ccc(cc1)C(O)(c1cc2ccc(OC)cc2o1)c1cccnc1
Show InChI InChI=1S/C22H19NO4/c1-25-18-9-6-16(7-10-18)22(24,17-4-3-11-23-14-17)21-12-15-5-8-19(26-2)13-20(15)27-21/h3-14,24H,1-2H3
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n/an/a 160n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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 600n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10008
PNG
(1-[(6-Methoxybenzofuran-2-yl)-(4-nitrophenyl)methy...)
Show SMILES COc1ccc2cc(oc2c1)C(c1ccc(cc1)N(=O)=O)n1cncn1
Show InChI InChI=1S/C18H14N4O4/c1-25-15-7-4-13-8-17(26-16(13)9-15)18(21-11-19-10-20-21)12-2-5-14(6-3-12)22(23)24/h2-11,18H,1H3
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n/an/a 600n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10011
PNG
(1-[(4-ethylphenyl)(6-methoxy-1-benzofuran-2-yl)met...)
Show SMILES CCc1ccc(cc1)C(c1cc2ccc(OC)cc2o1)n1cncn1
Show InChI InChI=1S/C20H19N3O2/c1-3-14-4-6-15(7-5-14)20(23-13-21-12-22-23)19-10-16-8-9-17(24-2)11-18(16)25-19/h4-13,20H,3H2,1-2H3
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n/an/a 1.23E+3n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10012
PNG
(2-[(4-Chlorophenyl)-[1,2,4]triazol-1-ylmethyl]benz...)
Show SMILES Oc1ccc2cc(oc2c1)C(c1ccc(Cl)cc1)n1cncn1
Show InChI InChI=1S/C17H12ClN3O2/c18-13-4-1-11(2-5-13)17(21-10-19-9-20-21)16-7-12-3-6-14(22)8-15(12)23-16/h1-10,17,22H
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n/an/a 1.46E+3n/an/an/an/a7.437



Cardiff University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1,2,6,7-3H ]androstenedione / androstenedione during aromatization. Afte...


J Med Chem 49: 1016-22 (2006)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2NK3C76
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%