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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50047641   
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))
BDBM50180683
PNG
(CHEMBL3818720)
Show SMILES COc1ccc2c(Cc3ccccc3)c(-c3ccc(Cl)cc3)c(=O)oc2c1
Show InChI InChI=1S/C23H17ClO3/c1-26-18-11-12-19-20(13-15-5-3-2-4-6-15)22(23(25)27-21(19)14-18)16-7-9-17(24)10-8-16/h2-12,14H,13H2,1H3
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84n/an/an/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Competitive inhibition of human placental microsomal aromatase using androgen as substrate


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM8611
PNG
(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonit...)
Show SMILES N#Cc1ccc(cc1)C1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
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n/an/a 0.00400n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) transfected in human MCF7 cells


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50123026
PNG
(CHEMBL3623232)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2ccnc2)c(F)c1
Show InChI InChI=1S/C17H14FN5O3S/c18-17-9-16(26-27(20,24)25)6-3-14(17)11-23(22-8-7-21-12-22)15-4-1-13(10-19)2-5-15/h1-9,12H,11H2,(H2,20,24,25)
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n/an/a 0.200n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG3 cells using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release after 1 hr by scintillati...


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50180685
PNG
(CHEMBL3818343)
Show SMILES NS(=O)(=O)Oc1ccc(CC(c2ccc(cc2)C#N)n2cncn2)cc1Br
Show InChI InChI=1S/C17H14BrN5O3S/c18-15-7-13(3-6-17(15)26-27(20,24)25)8-16(23-11-21-10-22-23)14-4-1-12(9-19)2-5-14/h1-7,10-11,16H,8H2,(H2,20,24,25)
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n/an/a 0.900n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG3 cells using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release after 1 hr by scintillati...


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50014315
PNG
((rac)-6-((4-chlorophenyl)(1H-1,2,4-triazol-1-yl)me...)
Show SMILES Cn1nnc2ccc(cc12)C(c1ccc(Cl)cc1)n1cncn1
Show InChI InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3
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n/an/a 1.40n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Reversible inhibition of aromatase (unknown origin)


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(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 3.60n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) transfected in human MCF7 cells


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50435004
PNG
(CHEMBL2386284)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
Show InChI InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-
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n/an/a 30n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal aromatase using testosterone as substrate assessed as formation of estradiol after 10 mins


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50240798
PNG
((8R,9S,10R,13S,14S)-4-Hydroxy-10,13-dimethyl-1,6,7...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4C(=O)C(=O)CC[C@]34C)[C@@H]1CCC2=O |r|
Show InChI InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-14H,3-10H2,1-2H3/t11-,12-,13-,14?,18+,19-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of particulate fractions of human breast cancer derived aromatase


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50180688
PNG
(CHEMBL3818725)
Show SMILES [H][C@@]12CC(C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C)n1ccnc1 |r,c:22,t:18|
Show InChI InChI=1S/C22H26N2O2/c1-21-7-5-15(25)11-14(21)3-4-16-17(21)6-8-22(2)18(16)12-19(20(22)26)24-10-9-23-13-24/h5,7,9-11,13,16-19H,3-4,6,8,12H2,1-2H3/t16-,17+,18+,19?,21+,22+/m1/s1
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n/an/a 168n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release preincubated for 5...


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50123012
PNG
(CHEMBL3623217)
Show SMILES [H][C@@]12C[C@H](C#N)[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(Sc3ccccc3)C(=O)CC[C@]12C |r,c:20|
Show InChI InChI=1S/C26H31NO2S/c1-25-13-11-22(28)23(30-17-6-4-3-5-7-17)20(25)9-8-18-19(25)10-12-26(2)21(18)14-16(15-27)24(26)29/h3-7,16,18-19,21,24,29H,8-14H2,1-2H3/t16-,18-,19+,21+,24+,25-,26+/m1/s1
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n/an/a 169n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release after 5 mins by be...


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50180689
PNG
(CHEMBL3819184)
Show SMILES [H][C@@]12CC(C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)n1ccnc1 |r,t:18|
Show InChI InChI=1S/C22H28N2O2/c1-21-7-5-15(25)11-14(21)3-4-16-17(21)6-8-22(2)18(16)12-19(20(22)26)24-10-9-23-13-24/h9-11,13,16-19H,3-8,12H2,1-2H3/t16-,17+,18+,19?,21+,22+/m1/s1
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n/an/a 180n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release preincubated for 5...


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50180690
PNG
(CHEMBL3819549)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](CC=C)CC2=CC(=O)C=C[C@]12C |r,c:25,t:21|
Show InChI InChI=1S/C22H30O2/c1-4-5-14-12-15-13-16(23)8-10-21(15,2)18-9-11-22(3)17(20(14)18)6-7-19(22)24/h4,8,10,13-14,17-20,24H,1,5-7,9,11-12H2,2-3H3/t14-,17+,18+,19+,20+,21+,22+/m1/s1
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n/an/a 450n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release after 15 mins by l...


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50123151
PNG
(CHEMBL3623223)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](CC=C)CC2=CC(=O)C=C[C@]12C |r,c:25,t:21|
Show InChI InChI=1S/C22H28O2/c1-4-5-14-12-15-13-16(23)8-10-21(15,2)18-9-11-22(3)17(20(14)18)6-7-19(22)24/h4,8,10,13-14,17-18,20H,1,5-7,9,11-12H2,2-3H3/t14-,17+,18+,20+,21+,22+/m1/s1
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n/an/a 470n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release after 15 mins by l...


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50180687
PNG
(CHEMBL3818442)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C(=O)c3[nH]ccc3C[C@]12C |r|
Show InChI InChI=1S/C21H29NO2/c1-20-9-7-15-13(14(20)5-6-17(20)23)3-4-16-19(24)18-12(8-10-22-18)11-21(15,16)2/h8,10,13-17,22-23H,3-7,9,11H2,1-2H3/t13-,14-,15-,16-,17-,20-,21+/m0/s1
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n/an/a 512n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release preincubated for 5...


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50180692
PNG
(CHEMBL3818728)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](CC=C)CC2=CC(=O)CC[C@]12C |r,t:21|
Show InChI InChI=1S/C22H30O2/c1-4-5-14-12-15-13-16(23)8-10-21(15,2)18-9-11-22(3)17(20(14)18)6-7-19(22)24/h4,13-14,17-18,20H,1,5-12H2,2-3H3/t14-,17+,18+,20+,21+,22+/m1/s1
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n/an/a 590n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release after 15 mins by l...


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50180691
PNG
(CHEMBL3818338)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](CC=C)CC2=CCCC[C@]12C |r,t:21|
Show InChI InChI=1S/C22H32O/c1-4-7-15-14-16-8-5-6-12-21(16,2)18-11-13-22(3)17(20(15)18)9-10-19(22)23/h4,8,15,17-18,20H,1,5-7,9-14H2,2-3H3/t15-,17+,18+,20+,21+,22+/m1/s1
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n/an/a 750n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release after 15 mins by l...


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50180686
PNG
(CHEMBL3818279)
Show SMILES Fc1ccc(cc1)-c1cc(-n2cccc2)c2ccccc2n1
Show InChI InChI=1S/C19H13FN2/c20-15-9-7-14(8-10-15)18-13-19(22-11-3-4-12-22)16-5-1-2-6-17(16)21-18/h1-13H
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n/an/a 800n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using testosterone as substrate incubated for 1 hr by HTRF assay


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50123013
PNG
(CHEMBL3623216)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C(=O)C(O)=C(C[C@]12C)C#N |r,c:23|
Show InChI InChI=1S/C20H27NO3/c1-19-8-7-14-12(13(19)5-6-16(19)22)3-4-15-18(24)17(23)11(10-21)9-20(14,15)2/h12-16,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,16-,19-,20+/m0/s1
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n/an/a 1.02E+3n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release preincubated for 5...


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50435003
PNG
(ENDOXIFEN)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1
Show InChI InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-
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n/an/a 6.00E+3n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal aromatase using testosterone as substrate assessed as formation of estradiol after 10 mins


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9460
PNG
(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
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n/an/a 1.00E+4n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase transfected in human MCF7 cells


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50180684
PNG
(4-OHT | Afimoxifene | TamoGel)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 5.30E+5n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal aromatase using testosterone as substrate assessed as formation of estradiol after 10 mins


J Med Chem 59: 5131-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01281
BindingDB Entry DOI: 10.7270/Q2TM7D2S
More data for this
Ligand-Target Pair