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PubMed code 1875347

Compile data set for download or QSAR
Found 23 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))
BDBM50332808
PNG
((8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@]34CO)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H28O2/c1-18-11-9-16-14(15(18)7-8-17(18)21)6-5-13-4-2-3-10-19(13,16)12-20/h4,14-16,20H,2-3,5-12H2,1H3/t14-,15-,16-,18-,19+/m0/s1
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13n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione


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


(Homo sapiens (human))
BDBM50332807
PNG
((8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,7,8,9,10,11...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@]34C)[C@@H]1CCC2=O
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/h5,14-16H,3-4,6-12H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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37n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione


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


(Homo sapiens (human))
BDBM50009437
PNG
(10-Hydroxymethyl-13-methyl-2,3,6,7,8,9,10,11,12,13...)
Show SMILES CC12CCC3C(CCC4=CCCCC34CO)C1CCC2O
Show InChI InChI=1S/C19H30O2/c1-18-11-9-16-14(15(18)7-8-17(18)21)6-5-13-4-2-3-10-19(13,16)12-20/h4,14-17,20-21H,2-3,5-12H2,1H3
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170n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione


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


(Homo sapiens (human))
BDBM50009430
PNG
(16-Bromo-10,13-dimethyl-1,2,3,6,7,8,9,10,11,12,13,...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C)C1C[C@@H](Br)C2=O
Show InChI InChI=1S/C19H27BrO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h5,13-16H,3-4,6-11H2,1-2H3/t13?,14?,15?,16-,18?,19?/m1/s1
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228n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione


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


(Homo sapiens (human))
BDBM50009436
PNG
(Acetic acid 13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,1...)
Show SMILES CC(=O)OCC12CCCC=C1CCC1C3CCC(=O)C3(C)CCC21
Show InChI InChI=1S/C21H30O3/c1-14(22)24-13-21-11-4-3-5-15(21)6-7-16-17-8-9-19(23)20(17,2)12-10-18(16)21/h5,16-18H,3-4,6-13H2,1-2H3
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289n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione


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


(Homo sapiens (human))
BDBM50009435
PNG
(10-Difluoromethyl-13-methyl-1,2,3,6,7,8,9,10,11,12...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C(F)F)C1CCC2=O
Show InChI InChI=1S/C19H26F2O/c1-18-11-9-15-13(14(18)7-8-16(18)22)6-5-12-4-2-3-10-19(12,15)17(20)21/h4,13-15,17H,2-3,5-11H2,1H3
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443n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione


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


(Homo sapiens (human))
BDBM50009431
PNG
(16-Bromo-10,13-dimethyl-1,2,3,6,7,8,9,10,11,12,13,...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C)C1C[C@H](Br)C2=O
Show InChI InChI=1S/C19H27BrO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h5,13-16H,3-4,6-11H2,1-2H3/t13?,14?,15?,16-,18?,19?/m0/s1
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455n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione


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


(Homo sapiens (human))
BDBM50009434
PNG
(10,13-Dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C)C1CCC2O
Show InChI InChI=1S/C19H30O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h5,14-17,20H,3-4,6-12H2,1-2H3
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830n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione


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


(Homo sapiens (human))
BDBM50009433
PNG
(10-(1-Hydroxy-prop-2-ynyl)-13-methyl-1,2,3,6,7,8,9...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C(O)C#C)C1CCC2=O
Show InChI InChI=1S/C21H28O2/c1-3-18(22)21-12-5-4-6-14(21)7-8-15-16-9-10-19(23)20(16,2)13-11-17(15)21/h1,6,15-18,22H,4-5,7-13H2,2H3
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7.75E+3n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione


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


(Homo sapiens (human))
BDBM50332808
PNG
((8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@]34CO)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H28O2/c1-18-11-9-16-14(15(18)7-8-17(18)21)6-5-13-4-2-3-10-19(13,16)12-20/h4,14-16,20H,2-3,5-12H2,1H3/t14-,15-,16-,18-,19+/m0/s1
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n/an/a 270n/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


Citation and Details
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


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


(Homo sapiens (human))
BDBM50332807
PNG
((8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,7,8,9,10,11...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@]34C)[C@@H]1CCC2=O
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/h5,14-16H,3-4,6-12H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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n/an/a 530n/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


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


(Homo sapiens (human))
BDBM50009435
PNG
(10-Difluoromethyl-13-methyl-1,2,3,6,7,8,9,10,11,12...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C(F)F)C1CCC2=O
Show InChI InChI=1S/C19H26F2O/c1-18-11-9-15-13(14(18)7-8-16(18)22)6-5-12-4-2-3-10-19(12,15)17(20)21/h4,13-15,17H,2-3,5-11H2,1H3
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n/an/a 1.20E+3n/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


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


(Homo sapiens (human))
BDBM50009437
PNG
(10-Hydroxymethyl-13-methyl-2,3,6,7,8,9,10,11,12,13...)
Show SMILES CC12CCC3C(CCC4=CCCCC34CO)C1CCC2O
Show InChI InChI=1S/C19H30O2/c1-18-11-9-16-14(15(18)7-8-17(18)21)6-5-13-4-2-3-10-19(13,16)12-20/h4,14-17,20-21H,2-3,5-12H2,1H3
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n/an/a 2.30E+3n/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


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


(Homo sapiens (human))
BDBM50009436
PNG
(Acetic acid 13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,1...)
Show SMILES CC(=O)OCC12CCCC=C1CCC1C3CCC(=O)C3(C)CCC21
Show InChI InChI=1S/C21H30O3/c1-14(22)24-13-21-11-4-3-5-15(21)6-7-16-17-8-9-19(23)20(17,2)12-10-18(16)21/h5,16-18H,3-4,6-13H2,1-2H3
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n/an/a 4.00E+3n/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


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


(Homo sapiens (human))
BDBM50009430
PNG
(16-Bromo-10,13-dimethyl-1,2,3,6,7,8,9,10,11,12,13,...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C)C1C[C@@H](Br)C2=O
Show InChI InChI=1S/C19H27BrO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h5,13-16H,3-4,6-11H2,1-2H3/t13?,14?,15?,16-,18?,19?/m1/s1
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n/an/a 4.10E+3n/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


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


(Homo sapiens (human))
BDBM50009431
PNG
(16-Bromo-10,13-dimethyl-1,2,3,6,7,8,9,10,11,12,13,...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C)C1C[C@H](Br)C2=O
Show InChI InChI=1S/C19H27BrO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h5,13-16H,3-4,6-11H2,1-2H3/t13?,14?,15?,16-,18?,19?/m0/s1
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n/an/a 5.90E+3n/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


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


(Homo sapiens (human))
BDBM50009434
PNG
(10,13-Dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C)C1CCC2O
Show InChI InChI=1S/C19H30O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h5,14-17,20H,3-4,6-12H2,1-2H3
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n/an/a 7.30E+3n/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


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


(Homo sapiens (human))
BDBM50406551
PNG
(CHEMBL2112309)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@]34C(F)F)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H28F2O/c1-18-11-9-15-13(14(18)7-8-16(18)22)6-5-12-4-2-3-10-19(12,15)17(20)21/h4,13-17,22H,2-3,5-11H2,1H3/t13-,14-,15-,16-,18-,19+/m0/s1
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n/an/a 2.60E+4n/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


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


(Homo sapiens (human))
BDBM50009442
PNG
(Acetic acid 10-acetoxymethyl-13-methyl-2,3,6,7,8,9...)
Show SMILES CC(=O)OCC12CCCC=C1CCC1C3CCC(OC(C)=O)C3(C)CCC21
Show InChI InChI=1S/C23H34O4/c1-15(24)26-14-23-12-5-4-6-17(23)7-8-18-19-9-10-21(27-16(2)25)22(19,3)13-11-20(18)23/h6,18-21H,4-5,7-14H2,1-3H3
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n/an/a 3.80E+4n/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


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


(Homo sapiens (human))
BDBM50009440
PNG
(Acetic acid 17-hydroxy-13-methyl-1,2,3,6,7,8,9,11,...)
Show SMILES CC(=O)OCC12CCCC=C1CCC1C3CCC(O)C3(C)CCC21
Show InChI InChI=1S/C21H32O3/c1-14(22)24-13-21-11-4-3-5-15(21)6-7-16-17-8-9-19(23)20(17,2)12-10-18(16)21/h5,16-19,23H,3-4,6-13H2,1-2H3
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n/an/a 4.40E+4n/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


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


(Homo sapiens (human))
BDBM50009433
PNG
(10-(1-Hydroxy-prop-2-ynyl)-13-methyl-1,2,3,6,7,8,9...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C(O)C#C)C1CCC2=O
Show InChI InChI=1S/C21H28O2/c1-3-18(22)21-12-5-4-6-14(21)7-8-15-16-9-10-19(23)20(16,2)13-11-17(15)21/h1,6,15-18,22H,4-5,7-13H2,2H3
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 6.20E+4n/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


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


(Homo sapiens (human))
BDBM50009438
PNG
(Acetic acid 10-hydroxymethyl-13-methyl-2,3,6,7,8,9...)
Show SMILES CC(=O)OC1CCC2C3CCC4=CCCCC4(CO)C3CCC12C
Show InChI InChI=1S/C21H32O3/c1-14(23)24-19-9-8-17-16-7-6-15-5-3-4-11-21(15,13-22)18(16)10-12-20(17,19)2/h5,16-19,22H,3-4,6-13H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.00E+5n/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


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%