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PubMed code 2918514

Compile data set for download or QSAR
Found 17 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


(Homo sapiens (Human))		BDBM91718
PNG
(Androst-1,4-dien-3,17-dione, 7)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O |c:12,t:8|
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/t14-,15-,16-,18-,19-/m0/s1
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 120n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inactivation rate (Ki) for human placental aromatase Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r|
Show InChI InChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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 220n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of binding to human placental Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM91718
PNG
(Androst-1,4-dien-3,17-dione, 7)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O |c:12,t:8|
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/t14-,15-,16-,18-,19-/m0/s1
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 260n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inactivation rate (Ki) for human placental aromatase Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50014314
PNG
(9a,11a-Dimethyl-3a,4,5,9a,9b,10,11,11a-octahydro-3...)
Show SMILES [H][C@@]12COC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:22,t:18|
Show InChI InChI=1S/C18H22O3/c1-17-7-5-12(19)9-11(17)3-4-13-14(17)6-8-18(2)15(13)10-21-16(18)20/h5,7,9,13-15H,3-4,6,8,10H2,1-2H3/t13-,14+,15+,17+,18+/m1/s1
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 390n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of binding to human placental aromatase Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50014314
PNG
(9a,11a-Dimethyl-3a,4,5,9a,9b,10,11,11a-octahydro-3...)
Show SMILES [H][C@@]12COC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:22,t:18|
Show InChI InChI=1S/C18H22O3/c1-17-7-5-12(19)9-11(17)3-4-13-14(17)6-8-18(2)15(13)10-21-16(18)20/h5,7,9,13-15H,3-4,6,8,10H2,1-2H3/t13-,14+,15+,17+,18+/m1/s1
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 410n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of binding to human placental aromatase Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50020640
PNG
(10,13-Dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dod...)
Show SMILES CC12CCCC1C1CCC3=CC(=O)C=CC3(C)C1CC2 |c:14,t:10|
Show InChI InChI=1S/C19H26O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h7,11-12,15-17H,3-6,8-10H2,1-2H3
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 690n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of binding to human placental aromatase Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50020640
PNG
(10,13-Dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dod...)
Show SMILES CC12CCCC1C1CCC3=CC(=O)C=CC3(C)C1CC2 |c:14,t:10|
Show InChI InChI=1S/C19H26O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h7,11-12,15-17H,3-6,8-10H2,1-2H3
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 1.10E+3n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inactivation rate (Ki) for human placental Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r|
Show InChI InChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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 1.55E+3n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inactivation rate (Ki) for human placental Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50020645
PNG
(2,4b-Dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decah...)
Show SMILES CC1(CCC2C(CCC3=CC(=O)C=CC23C)C1)C=O |c:12,t:8|
Show InChI InChI=1S/C17H22O2/c1-16(11-18)7-6-15-12(10-16)3-4-13-9-14(19)5-8-17(13,15)2/h5,8-9,11-12,15H,3-4,6-7,10H2,1-2H3
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 3.98E+3n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inactivation rate (Ki) of human placental Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50020647
PNG
(7-Hydroxymethyl-4a,7-dimethyl-4b,5,6,7,8,8a,9,10-o...)
Show SMILES CC1(CO)CCC2C(CCC3=CC(=O)C=CC23C)C1 |c:14,t:10|
Show InChI InChI=1S/C17H24O2/c1-16(11-18)7-6-15-12(10-16)3-4-13-9-14(19)5-8-17(13,15)2/h5,8-9,12,15,18H,3-4,6-7,10-11H2,1-2H3
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 8.56E+3n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inactivation rate (Ki) of human placental Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50020641
PNG
(Acetic acid 2,4b-dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,...)
Show SMILES CC(=O)OCC1(C)CCC2C(CCC3=CC(=O)C=CC23C)C1 |c:17,t:13|
Show InChI InChI=1S/C19H26O3/c1-13(20)22-12-18(2)8-7-17-14(11-18)4-5-15-10-16(21)6-9-19(15,17)3/h6,9-10,14,17H,4-5,7-8,11-12H2,1-3H3
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 1.30E+4n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of binding to human placental aromatase Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50020639
PNG
(7-Acetyl-4a,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydr...)
Show SMILES CC(=O)C1(C)CCC2C(CCC3=CC(=O)C=CC23C)C1 |c:15,t:11|
Show InChI InChI=1S/C18H24O2/c1-12(19)17(2)8-7-16-13(11-17)4-5-14-10-15(20)6-9-18(14,16)3/h6,9-10,13,16H,4-5,7-8,11H2,1-3H3
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 4.50E+4n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of binding to human placental aromatase Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50020642
PNG
(4a,7-Dimethyl-7-propionyl-4b,5,6,7,8,8a,9,10-octah...)
Show SMILES CCC(=O)C1(C)CCC2C(CCC3=CC(=O)C=CC23C)C1 |c:16,t:12|
Show InChI InChI=1S/C19H26O2/c1-4-17(21)18(2)9-8-16-13(12-18)5-6-14-11-15(20)7-10-19(14,16)3/h7,10-11,13,16H,4-6,8-9,12H2,1-3H3
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 9.70E+4n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of binding to human placental aromatase Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50020644
PNG
(1,2,4b-Trimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-de...)
Show SMILES COC(=O)C1(C)CCC2C(CCC3=CC(=O)C=CC23C)C1C |c:16,t:12|
Show InChI InChI=1S/C19H26O3/c1-12-15-6-5-13-11-14(20)7-9-19(13,3)16(15)8-10-18(12,2)17(21)22-4/h7,9,11-12,15-16H,5-6,8,10H2,1-4H3
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 1.03E+5n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of binding to human placental aromatase Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50020643
PNG
(2,4b-Dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decah...)
Show SMILES COC(=O)C1(C)CCC2C(CCC3=CC(=O)C=CC23C)C1 |c:16,t:12|
Show InChI InChI=1S/C18H24O3/c1-17(16(20)21-3)8-7-15-12(11-17)4-5-13-10-14(19)6-9-18(13,15)2/h6,9-10,12,15H,4-5,7-8,11H2,1-3H3
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 1.30E+5n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of binding to human placental Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50020638
PNG
(2,4b-Dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decah...)
Show SMILES CC1(CCC2C(CCC3=CC(=O)C=CC23C)C1)C(O)=O |c:12,t:8|
Show InChI InChI=1S/C17H22O3/c1-16(15(19)20)7-6-14-11(10-16)3-4-12-9-13(18)5-8-17(12,14)2/h5,8-9,11,14H,3-4,6-7,10H2,1-2H3,(H,19,20)
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 8.93E+5n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of binding to human placental aromatase Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50020646
PNG
(1,2,4b-Trimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-de...)
Show SMILES CC1C2CCC3=CC(=O)C=CC3(C)C2CCC1(C)C(O)=O |c:9,t:5|
Show InChI InChI=1S/C18H24O3/c1-11-14-5-4-12-10-13(19)6-8-18(12,3)15(14)7-9-17(11,2)16(20)21/h6,8,10-11,14-15H,4-5,7,9H2,1-3H3,(H,20,21)
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 1.20E+6n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of binding to human placental Cytochrome P450 19A1

J Med Chem 32: 651-8 (1989)


BindingDB Entry DOI: 10.7270/Q29024CR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%