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PubMed code 8576919

Compile data set for download or QSAR
Found 30 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))
BDBM10045
PNG
((2R,15S)-15-methyl-2-[2-(methylsulfanyl)ethyl]tetr...)
Show SMILES CSCC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CC=C21
Show InChI InChI=1S/C21H28O2S/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-13-15(22)7-10-21(14,18)11-12-24-2/h8,13,16-17H,3-7,9-12H2,1-2H3/t16?,17?,20-,21+/m0/s1
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n/an/a 12n/an/an/an/a7.237



Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10046
PNG
((2S,15S)-15-methyl-2-[2-(methylsulfanyl)ethyl]tetr...)
Show SMILES CSCC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CCC21
Show InChI InChI=1S/C21H30O2S/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-13-15(22)7-10-21(14,18)11-12-24-2/h13,16-18H,3-12H2,1-2H3/t16?,17?,18?,20-,21+/m0/s1
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n/an/a 22n/an/an/an/a7.237



Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10044
PNG
((2S,15S)-15-methyl-2-[(methylsulfanyl)methyl]tetra...)
Show SMILES CSC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CCC21
Show InChI InChI=1S/C20H28O2S/c1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-13-11-14(21)7-10-20(13,17)12-23-2/h11,15-17H,3-10,12H2,1-2H3/t15?,16?,17?,19-,20+/m0/s1
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n/an/a 42n/an/an/an/a7.237



Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10064
PNG
((2R,15S)-2-[2-(ethenylsulfanyl)ethyl]-15-methyltet...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCSC=C)C1CCC2=O
Show InChI InChI=1S/C22H28O2S/c1-3-25-13-12-22-11-8-16(23)14-15(22)4-5-17-18-6-7-20(24)21(18,2)10-9-19(17)22/h3,9,14,17-18H,1,4-8,10-13H2,2H3/t17?,18?,21-,22+/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10069
PNG
((2R,15S)-2-{2-[(fluoromethyl)sulfanyl]ethyl}-15-me...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCSCF)C1CCC2=O
Show InChI InChI=1S/C21H27FO2S/c1-20-8-7-18-16(17(20)4-5-19(20)24)3-2-14-12-15(23)6-9-21(14,18)10-11-25-13-22/h7,12,16-17H,2-6,8-11,13H2,1H3/t16?,17?,20-,21+/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10063
PNG
((2R,15S)-15-methyl-2-[2-(prop-2-en-1-ylsulfanyl)et...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCSCC=C)C1CCC2=O
Show InChI InChI=1S/C23H30O2S/c1-3-13-26-14-12-23-11-8-17(24)15-16(23)4-5-18-19-6-7-21(25)22(19,2)10-9-20(18)23/h3,9,15,18-19H,1,4-8,10-14H2,2H3/t18?,19?,22-,23+/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10068
PNG
((2R,15S)-2-[2-(ethynylsulfanyl)ethyl]-15-methyltet...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCSC#C)C1CCC2=O
Show InChI InChI=1S/C22H26O2S/c1-3-25-13-12-22-11-8-16(23)14-15(22)4-5-17-18-6-7-20(24)21(18,2)10-9-19(17)22/h1,9,14,17-18H,4-8,10-13H2,2H3/t17?,18?,21-,22+/m0/s1
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n/an/a 330n/an/an/an/an/an/a



Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10054
PNG
((2R,15S)-15-methyl-2-[2-(phenylsulfanyl)ethyl]tetr...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCSc3ccccc3)C1CCC2=O
Show InChI InChI=1S/C26H30O2S/c1-25-13-12-23-21(22(25)9-10-24(25)28)8-7-18-17-19(27)11-14-26(18,23)15-16-29-20-5-3-2-4-6-20/h2-6,12,17,21-22H,7-11,13-16H2,1H3/t21?,22?,25-,26+/m0/s1
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n/an/a 400n/an/an/an/a7.237



Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10062
PNG
((2R,15S)-15-methyl-2-(2-{[(methylsulfanyl)methyl]s...)
Show SMILES CSCSCC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CC=C21
Show InChI InChI=1S/C22H30O2S2/c1-21-9-8-19-17(18(21)5-6-20(21)24)4-3-15-13-16(23)7-10-22(15,19)11-12-26-14-25-2/h8,13,17-18H,3-7,9-12,14H2,1-2H3/t17?,18?,21-,22+/m0/s1
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n/an/a 570n/an/an/an/an/an/a



Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10047
PNG
((2R,15S)-2-[2-(ethylsulfanyl)ethyl]-15-methyltetra...)
Show SMILES CCSCC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CC=C21
Show InChI InChI=1S/C22H30O2S/c1-3-25-13-12-22-11-8-16(23)14-15(22)4-5-17-18-6-7-20(24)21(18,2)10-9-19(17)22/h9,14,17-18H,3-8,10-13H2,1-2H3/t17?,18?,21-,22+/m0/s1
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n/an/a 870n/an/an/an/a7.237



Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10059
PNG
((2R,15S)-2-{2-[(difluoromethyl)sulfanyl]ethyl}-15-...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCSC(F)F)C1CCC2=O
Show InChI InChI=1S/C21H26F2O2S/c1-20-8-7-17-15(16(20)4-5-18(20)25)3-2-13-12-14(24)6-9-21(13,17)10-11-26-19(22)23/h7,12,15-16,19H,2-6,8-11H2,1H3/t15?,16?,20-,21+/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10053
PNG
((2R,15S)-15-methyl-2-[2-(phenylselanyl)ethyl]tetra...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CC[Se]c3ccccc3)C1CCC2=O
Show InChI InChI=1S/C26H30O2Se/c1-25-13-12-23-21(22(25)9-10-24(25)28)8-7-18-17-19(27)11-14-26(18,23)15-16-29-20-5-3-2-4-6-20/h2-6,12,17,21-22H,7-11,13-16H2,1H3/t21?,22?,25-,26+/m0/s1
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n/an/a>1.00E+3n/an/an/an/a7.237



Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10065
PNG
((2R,15S)-15-methyl-2-[2-(methyldisulfanyl)ethyl]te...)
Show SMILES CSSCC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CC=C21
Show InChI InChI=1S/C21H28O2S2/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-13-15(22)7-10-21(14,18)11-12-25-24-2/h8,13,16-17H,3-7,9-12H2,1-2H3/t16?,17?,20-,21+/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10058
PNG
((2R,15S)-15-methyl-2-{2-[(2-sulfanylethyl)sulfanyl...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCSCCS)C1CCC2=O
Show InChI InChI=1S/C22H30O2S2/c1-21-8-7-19-17(18(21)4-5-20(21)24)3-2-15-14-16(23)6-9-22(15,19)10-12-26-13-11-25/h7,14,17-18,25H,2-6,8-13H2,1H3/t17?,18?,21-,22+/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10066
PNG
((2R,15S)-15-methyl-2-[2-(phenyldisulfanyl)ethyl]te...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCSSc3ccccc3)C1CCC2=O
Show InChI InChI=1S/C26H30O2S2/c1-25-13-12-23-21(22(25)9-10-24(25)28)8-7-18-17-19(27)11-14-26(18,23)15-16-29-30-20-5-3-2-4-6-20/h2-6,12,17,21-22H,7-11,13-16H2,1H3/t21?,22?,25-,26+/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10070
PNG
(({2-[(2R,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCSC#N)C1CCC2=O
Show InChI InChI=1S/C21H25NO2S/c1-20-8-7-18-16(17(20)4-5-19(20)24)3-2-14-12-15(23)6-9-21(14,18)10-11-25-13-22/h7,12,16-17H,2-6,8-11H2,1H3/t16?,17?,20-,21+/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10061
PNG
((2R,15S)-15-methyl-2-[2-(prop-2-yn-1-ylsulfanyl)et...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCSCC#C)C1CCC2=O
Show InChI InChI=1S/C23H28O2S/c1-3-13-26-14-12-23-11-8-17(24)15-16(23)4-5-18-19-6-7-21(25)22(19,2)10-9-20(18)23/h1,9,15,18-19H,4-8,10-14H2,2H3/t18?,19?,22-,23+/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10057
PNG
((2R,15S)-2-{2-[(2-chloroethyl)sulfanyl]ethyl}-15-m...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCSCCCl)C1CCC2=O
Show InChI InChI=1S/C22H29ClO2S/c1-21-8-7-19-17(18(21)4-5-20(21)25)3-2-15-14-16(24)6-9-22(15,19)10-12-26-13-11-23/h7,14,17-18H,2-6,8-13H2,1H3/t17?,18?,21-,22+/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10067
PNG
((2R,15S)-2-[2-(cyclopropylsulfanyl)ethyl]-15-methy...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCSC3CC3)C1CCC2=O
Show InChI InChI=1S/C23H30O2S/c1-22-10-9-20-18(19(22)6-7-21(22)25)5-2-15-14-16(24)8-11-23(15,20)12-13-26-17-3-4-17/h9,14,17-19H,2-8,10-13H2,1H3/t18?,19?,22-,23+/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10072
PNG
((2R,15S)-2-[2,2-bis(ethylsulfanyl)ethyl]-15-methyl...)
Show SMILES CCSC(C[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CC=C21)SCC
Show InChI InChI=1S/C24H34O2S2/c1-4-27-22(28-5-2)15-24-13-10-17(25)14-16(24)6-7-18-19-8-9-21(26)23(19,3)12-11-20(18)24/h11,14,18-19,22H,4-10,12-13,15H2,1-3H3/t18?,19?,23-,24+/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10060
PNG
((2R,15S)-2-{2-[(2,4-dinitrophenyl)disulfanyl]ethyl...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCSSc3ccc(cc3N(=O)=O)N(=O)=O)C1CCC2=O
Show InChI InChI=1S/C26H28N2O6S2/c1-25-10-9-21-19(20(25)5-7-24(25)30)4-2-16-14-18(29)8-11-26(16,21)12-13-35-36-23-6-3-17(27(31)32)15-22(23)28(33)34/h3,6,9,14-15,19-20H,2,4-5,7-8,10-13H2,1H3/t19?,20?,25-,26+/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10071
PNG
((2R,15S)-2-[2,2-bis(methylsulfanyl)ethyl]-15-methy...)
Show SMILES CSC(C[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CC=C21)SC
Show InChI InChI=1S/C22H30O2S2/c1-21-10-9-18-16(17(21)6-7-19(21)24)5-4-14-12-15(23)8-11-22(14,18)13-20(25-2)26-3/h9,12,16-17,20H,4-8,10-11,13H2,1-3H3/t16?,17?,21-,22+/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10056
PNG
((2R,15S)-2-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-15-...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCSCCO)C1CCC2=O
Show InChI InChI=1S/C22H30O3S/c1-21-8-7-19-17(18(21)4-5-20(21)25)3-2-15-14-16(24)6-9-22(15,19)10-12-26-13-11-23/h7,14,17-18,23H,2-6,8-13H2,1H3/t17?,18?,21-,22+/m0/s1
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n/an/a>1.00E+3n/an/an/an/a7.237



Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10043
PNG
((2R,15S)-15-methyl-2-(methylsulfanyl)tetracyclo[8....)
Show SMILES CS[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CC=C21
Show InChI InChI=1S/C19H24O2S/c1-18-9-8-16-14(15(18)5-6-17(18)21)4-3-12-11-13(20)7-10-19(12,16)22-2/h8,11,14-15H,3-7,9-10H2,1-2H3/t14?,15?,18-,19+/m0/s1
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n/an/a 7.40E+3n/an/an/an/a7.237



Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10055
PNG
((2R,15S)-2-[2-(acetylsulfanyl)ethyl]-15-methyltetr...)
Show SMILES CC(=O)SCC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CC=C21
Show InChI InChI=1S/C22H28O3S/c1-14(23)26-12-11-22-10-7-16(24)13-15(22)3-4-17-18-5-6-20(25)21(18,2)9-8-19(17)22/h8,13,17-18H,3-7,9-12H2,1-2H3/t17?,18?,21-,22+/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10051
PNG
((2R,15S)-2-(2-iodoethyl)-15-methyltetracyclo[8.7.0...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCI)C1CCC2=O
Show InChI InChI=1S/C20H25IO2/c1-19-8-7-17-15(16(19)4-5-18(19)23)3-2-13-12-14(22)6-9-20(13,17)10-11-21/h7,12,15-16H,2-6,8-11H2,1H3/t15?,16?,19-,20+/m0/s1
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n/an/a>1.00E+4n/an/an/an/a7.237



Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10050
PNG
((2R,15S)-2-(2-methoxyethyl)-15-methyltetracyclo[8....)
Show SMILES COCC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CC=C21
Show InChI InChI=1S/C21H28O3/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-13-15(22)7-10-21(14,18)11-12-24-2/h8,13,16-17H,3-7,9-12H2,1-2H3/t16?,17?,20-,21+/m0/s1
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n/an/a 1.00E+4n/an/an/an/a7.237



Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10052
PNG
(19-Heteromethyl-Substituted Androstenedione Analog...)
Show SMILES C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34CCOS(C)(=O)=O)C1CCC2=O
Show InChI InChI=1S/C21H28O5S/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-13-15(22)7-10-21(14,18)11-12-26-27(2,24)25/h8,13,16-17H,3-7,9-12H2,1-2H3/t16?,17?,20-,21+/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10048
PNG
((2R,15S)-15-methyl-2-[3-(methylsulfanyl)propyl]tet...)
Show SMILES CSCCC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CC=C21
Show InChI InChI=1S/C22H30O2S/c1-21-11-9-19-17(18(21)6-7-20(21)24)5-4-15-14-16(23)8-12-22(15,19)10-3-13-25-2/h9,14,17-18H,3-8,10-13H2,1-2H3/t17?,18?,21-,22-/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10049
PNG
((2R,15S)-2-[2-(dimethylamino)ethyl]-15-methyltetra...)
Show SMILES CN(C)CC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CC=C21
Show InChI InChI=1S/C22H31NO2/c1-21-10-9-19-17(18(21)6-7-20(21)25)5-4-15-14-16(24)8-11-22(15,19)12-13-23(2)3/h9,14,17-18H,4-8,10-13H2,1-3H3/t17?,18?,21-,22+/m0/s1
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Centre de Recherche de Roussel Uclaf



Assay Description
The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...


J Med Chem 39: 757-72 (1996)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q28C9TGH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%