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BDBM50240798 (8R,9S,10R,13S,14S)-4-Hydroxy-10,13-dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-3,17-dione::4-hyroxyandrostenedione::CHEMBL132530::FORMESTANE

SMILES: C[C@]12CC[C@H]3[C@@H](CCC4C(=O)C(=O)CC[C@]34C)[C@@H]1CCC2=O

InChI Key: InChIKey=ZMEULISFKSVRLQ-AZXRADLDSA-N

Data: 5 KI  12 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50240798   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aromatase (CYP19)


(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
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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27n/an/an/an/an/an/an/an/a



Centre de Recherches Roussel-UCLAF

Curated by ChEMBL


Assay Description
Inhibition constant for human placental cytochrome P450 19A1


J Med Chem 35: 1588-97 (1992)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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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43n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Irreversible inhibition of human aromatase extracted from placental microsomes


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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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50n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 19A1


J Med Chem 33: 2933-42 (1990)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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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54n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 with the use of human placental microsomal preparation


J Med Chem 29: 582-4 (1986)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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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542n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Binding affinity(KI) for formation of reversible enzyme-ligand complex with human placental aromatase (PL2)


J Med Chem 32: 203-13 (1989)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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 370n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1 aromatase from human placental microsomes


Bioorg Med Chem Lett 7: 403-408 (1997)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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 92n/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase assessed as conversion of [1beta-3H]androstenedione to [1beta-3H]estrone after 20 mins by liquid scintillatio...


Eur J Med Chem 44: 4121-7 (2009)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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



Tianjin University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase


Eur J Med Chem 45: 5612-20 (2010)

Checked by Author
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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 800n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul (UFRGS)

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsomes assessed as tritiated water release after 15 mins using [1beta, 3H]androstenedione as substrate...


Eur J Med Chem 43: 1865-77 (2008)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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 410n/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental microsome Cytochrome P450 19A1


J Med Chem 34: 2496-504 (1991)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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 5.86E+4n/an/an/an/an/an/a



The University of Tampa

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) using dibenzylfluorescein as substrate after 30 mins by fluorescence assay


J Nat Prod 76: 1966-9 (2013)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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 48.6n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase using [3H]-1beta-androstenedione as substrate after 16 hrs by [3H]-water method


J Med Chem 55: 8464-76 (2012)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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 Coimbra

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsomes using [1beta-3H]androstenedione as substrate after 15 mins by liquid scintillation counting


J Med Chem 55: 3992-4002 (2012)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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 470n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using androstenedione as substrate assessed as estrone formation at 10 uM after 30 mins by LC-MS/MS analysis


Bioorg Med Chem Lett 24: 1730-3 (2014)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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
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 370n/an/an/an/an/an/a



Centre de Recherches Roussel-UCLAF

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1


J Med Chem 35: 1588-97 (1992)

More data for this
Ligand-Target Pair