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PubMed code 8676338

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))
BDBM9948
PNG
((8R)-8-ethyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}...)
Show SMILES CC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C21H28O2/c1-4-13-11-15-16-5-6-19(23)21(16,3)10-8-17(15)20(2)9-7-14(22)12-18(13)20/h7,9,12-13,15-17H,4-6,8,10-11H2,1-3H3/t13-,15?,16?,17?,20?,21?/m1/s1
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PubMed
4.70 -49.4 54n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9951
PNG
((8R)-2,15-dimethyl-8-pentyltetracyclo[8.7.0.0^{2,7...)
Show SMILES CCCCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C24H34O2/c1-4-5-6-7-16-14-18-19-8-9-22(26)24(19,3)13-11-20(18)23(2)12-10-17(25)15-21(16)23/h10,12,15-16,18-20H,4-9,11,13-14H2,1-3H3/t16-,18?,19?,20?,23?,24?/m1/s1
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5 -49.3 54n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9949
PNG
((8R)-2,15-dimethyl-8-propyltetracyclo[8.7.0.0^{2,7...)
Show SMILES CCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C22H30O2/c1-4-5-14-12-16-17-6-7-20(24)22(17,3)11-9-18(16)21(2)10-8-15(23)13-19(14)21/h8,10,13-14,16-18H,4-7,9,11-12H2,1-3H3/t14-,16?,17?,18?,21?,22?/m1/s1
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7 -48.4 60n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9953
PNG
((8R)-8-heptyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7...)
Show SMILES CCCCCCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C26H38O2/c1-4-5-6-7-8-9-18-16-20-21-10-11-24(28)26(21,3)15-13-22(20)25(2)14-12-19(27)17-23(18)25/h12,14,17-18,20-22H,4-11,13,15-16H2,1-3H3/t18-,20?,21?,22?,25?,26?/m1/s1
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7.80 -48.1 60n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9952
PNG
((8R)-8-hexyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}...)
Show SMILES CCCCCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C25H36O2/c1-4-5-6-7-8-17-15-19-20-9-10-23(27)25(20,3)14-12-21(19)24(2)13-11-18(26)16-22(17)24/h11,13,16-17,19-21H,4-10,12,14-15H2,1-3H3/t17-,19?,20?,21?,24?,25?/m1/s1
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8 -48.1 76n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9944
PNG
((8S)-2,15-dimethyl-8-pentyltetracyclo[8.7.0.0^{2,7...)
Show SMILES CCCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C24H34O2/c1-4-5-6-7-16-14-18-19-8-9-22(26)24(19,3)13-11-20(18)23(2)12-10-17(25)15-21(16)23/h10,12,15-16,18-20H,4-9,11,13-14H2,1-3H3/t16-,18?,19?,20?,23?,24?/m0/s1
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11 -47.3 140n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9950
PNG
((8R)-8-butyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}...)
Show SMILES CCCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C23H32O2/c1-4-5-6-15-13-17-18-7-8-21(25)23(18,3)12-10-19(17)22(2)11-9-16(24)14-20(15)22/h9,11,14-15,17-19H,4-8,10,12-13H2,1-3H3/t15-,17?,18?,19?,22?,23?/m1/s1
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14 -46.6 180n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9943
PNG
((8S)-8-butyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}...)
Show SMILES CCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C23H32O2/c1-4-5-6-15-13-17-18-7-8-21(25)23(18,3)12-10-19(17)22(2)11-9-16(24)14-20(15)22/h9,11,14-15,17-19H,4-8,10,12-13H2,1-3H3/t15-,17?,18?,19?,22?,23?/m0/s1
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16 -46.3 200n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9941
PNG
((8S)-8-ethyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}...)
Show SMILES CC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C21H28O2/c1-4-13-11-15-16-5-6-19(23)21(16,3)10-8-17(15)20(2)9-7-14(22)12-18(13)20/h7,9,12-13,15-17H,4-6,8,10-11H2,1-3H3/t13-,15?,16?,17?,20?,21?/m0/s1
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19 -45.8 250n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9946
PNG
((8S)-8-heptyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7...)
Show SMILES CCCCCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C26H38O2/c1-4-5-6-7-8-9-18-16-20-21-10-11-24(28)26(21,3)15-13-22(20)25(2)14-12-19(27)17-23(18)25/h12,14,17-18,20-22H,4-11,13,15-16H2,1-3H3/t18-,20?,21?,22?,25?,26?/m0/s1
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20 -45.7 250n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM8592
PNG
((2R,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1
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20 -45.7 300n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9942
PNG
((8S)-2,15-dimethyl-8-propyltetracyclo[8.7.0.0^{2,7...)
Show SMILES CCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C22H30O2/c1-4-5-14-12-16-17-6-7-20(24)22(17,3)11-9-18(16)21(2)10-8-15(23)13-19(14)21/h8,10,13-14,16-18H,4-7,9,11-12H2,1-3H3/t14-,16?,17?,18?,21?,22?/m0/s1
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22 -45.5 270n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9945
PNG
((8S)-8-hexyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}...)
Show SMILES CCCCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C25H36O2/c1-4-5-6-7-8-17-15-19-20-9-10-23(27)25(20,3)14-12-21(19)24(2)13-11-18(26)16-22(17)24/h11,13,16-17,19-21H,4-10,12,14-15H2,1-3H3/t17-,19?,20?,21?,24?,25?/m0/s1
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25 -45.1 280n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9947
PNG
((8R)-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{1...)
Show SMILES C[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11-12,14-16H,4-5,7,9-10H2,1-3H3/t12-,14?,15?,16?,19?,20?/m1/s1
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43 -43.7 520n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9954
PNG
(1,4-Androsten-3,17-dione | 2,15-dimethyltetracyclo...)
Show SMILES CC12CCC3C(CCC4=CC(=O)C=CC34C)C1CCC2=O
Show InChI InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3
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43 -43.7 530n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9940
PNG
((8S)-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{1...)
Show SMILES C[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11-12,14-16H,4-5,7,9-10H2,1-3H3/t12-,14?,15?,16?,19?,20?/m0/s1
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54 -43.2 620n/an/an/an/a7.537



Tohoku College of Pharmacy



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 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%