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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50037618   
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))
BDBM50174541
PNG
((3R,4S,5R,10R,13S)-10,13-Dimethyl-hexadecahydro-20...)
Show SMILES C[C@]12CCC3C(CC[C@H]4[C@@H]5O[C@@H]5CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C19H28O2/c1-18-10-8-15-17(21-15)14(18)4-3-11-12-5-6-16(20)19(12,2)9-7-13(11)18/h11-15,17H,3-10H2,1-2H3/t11?,12?,13?,14-,15+,17-,18+,19-/m0/s1
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38n/an/an/an/an/an/an/an/a



University of Oporto

Curated by ChEMBL


Assay Description
Inhibition constant against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition


J Med Chem 48: 6379-85 (2005)


Article DOI: 10.1021/jm050129p
BindingDB Entry DOI: 10.7270/Q25M66GD
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50174544
PNG
((5S,10S,13S)-10,13-Dimethyl-1,2,5,6,7,8,9,10,11,12...)
Show SMILES C[C@]12CCC3C(CC[C@H]4C=CCC[C@]34C)C1CCC2=O |c:9|
Show InChI InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3,5,13-16H,4,6-12H2,1-2H3/t13-,14?,15?,16?,18+,19+/m1/s1
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50n/an/an/an/an/an/an/an/a



University of Oporto

Curated by ChEMBL


Assay Description
Inhibition constant against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition


J Med Chem 48: 6379-85 (2005)


Article DOI: 10.1021/jm050129p
BindingDB Entry DOI: 10.7270/Q25M66GD
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50174543
PNG
((3R,5R,10R,13S)-3-Hydroxy-10,13-dimethyl-tetradeca...)
Show SMILES C[C@]12CCC3C(CC[C@H]4C(=O)[C@H](O)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C19H28O3/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/h11-15,20H,3-10H2,1-2H3/t11?,12?,13?,14-,15+,18+,19-/m0/s1
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147n/an/an/an/an/an/an/an/a



University of Oporto

Curated by ChEMBL


Assay Description
Inhibition constant against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition


J Med Chem 48: 6379-85 (2005)


Article DOI: 10.1021/jm050129p
BindingDB Entry DOI: 10.7270/Q25M66GD
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50174542
PNG
((10aR,12aS)-7-Hydroxy-10a,12a-dimethyl-3,4,4a,5,6,...)
Show SMILES C[C@]12CCC3C(CCC4C(=O)C(=O)CC[C@]34C)C1CCC(=O)O2
Show InChI InChI=1S/C19H26O4/c1-18-9-8-15(20)17(22)14(18)4-3-11-12(18)7-10-19(2)13(11)5-6-16(21)23-19/h11-14H,3-10H2,1-2H3/t11?,12?,13?,14?,18-,19+/m1/s1
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660n/an/an/an/an/an/an/an/a



University of Oporto

Curated by ChEMBL


Assay Description
Inhibition constant against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition


J Med Chem 48: 6379-85 (2005)


Article DOI: 10.1021/jm050129p
BindingDB Entry DOI: 10.7270/Q25M66GD
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 42n/an/an/an/an/an/a



University of Oporto

Curated by ChEMBL


Assay Description
Inhibitory concentration against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition


J Med Chem 48: 6379-85 (2005)


Article DOI: 10.1021/jm050129p
BindingDB Entry DOI: 10.7270/Q25M66GD
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50174541
PNG
((3R,4S,5R,10R,13S)-10,13-Dimethyl-hexadecahydro-20...)
Show SMILES C[C@]12CCC3C(CC[C@H]4[C@@H]5O[C@@H]5CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C19H28O2/c1-18-10-8-15-17(21-15)14(18)4-3-11-12-5-6-16(20)19(12,2)9-7-13(11)18/h11-15,17H,3-10H2,1-2H3/t11?,12?,13?,14-,15+,17-,18+,19-/m0/s1
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n/an/a 145n/an/an/an/an/an/a



University of Oporto

Curated by ChEMBL


Assay Description
Inhibitory concentration against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition


J Med Chem 48: 6379-85 (2005)


Article DOI: 10.1021/jm050129p
BindingDB Entry DOI: 10.7270/Q25M66GD
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50174544
PNG
((5S,10S,13S)-10,13-Dimethyl-1,2,5,6,7,8,9,10,11,12...)
Show SMILES C[C@]12CCC3C(CC[C@H]4C=CCC[C@]34C)C1CCC2=O |c:9|
Show InChI InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3,5,13-16H,4,6-12H2,1-2H3/t13-,14?,15?,16?,18+,19+/m1/s1
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n/an/a 225n/an/an/an/an/an/a



University of Oporto

Curated by ChEMBL


Assay Description
Inhibitory concentration against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition


J Med Chem 48: 6379-85 (2005)


Article DOI: 10.1021/jm050129p
BindingDB Entry DOI: 10.7270/Q25M66GD
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50174543
PNG
((3R,5R,10R,13S)-3-Hydroxy-10,13-dimethyl-tetradeca...)
Show SMILES C[C@]12CCC3C(CC[C@H]4C(=O)[C@H](O)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C19H28O3/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/h11-15,20H,3-10H2,1-2H3/t11?,12?,13?,14-,15+,18+,19-/m0/s1
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n/an/a 670n/an/an/an/an/an/a



University of Oporto

Curated by ChEMBL


Assay Description
Inhibitory concentration against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition


J Med Chem 48: 6379-85 (2005)


Article DOI: 10.1021/jm050129p
BindingDB Entry DOI: 10.7270/Q25M66GD
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50174542
PNG
((10aR,12aS)-7-Hydroxy-10a,12a-dimethyl-3,4,4a,5,6,...)
Show SMILES C[C@]12CCC3C(CCC4C(=O)C(=O)CC[C@]34C)C1CCC(=O)O2
Show InChI InChI=1S/C19H26O4/c1-18-9-8-15(20)17(22)14(18)4-3-11-12(18)7-10-19(2)13(11)5-6-16(21)23-19/h11-14H,3-10H2,1-2H3/t11?,12?,13?,14?,18-,19+/m1/s1
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n/an/a 1.85E+3n/an/an/an/an/an/a



University of Oporto

Curated by ChEMBL


Assay Description
Inhibitory concentration against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition


J Med Chem 48: 6379-85 (2005)


Article DOI: 10.1021/jm050129p
BindingDB Entry DOI: 10.7270/Q25M66GD
More data for this
Ligand-Target Pair