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PubMed code 1578485

Compile data set for download or QSAR
Found 19 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))
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


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


(Homo sapiens (human))
BDBM50005878
PNG
(4-Chloromethylsulfanyl-10,13-dimethyl-1,6,7,8,10,1...)
Show SMILES C[C@]12CC=C3C(CCC4=C(SCCl)C(=O)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C20H25ClO2S/c1-19-10-8-16(22)18(24-11-21)15(19)4-3-12-13-5-6-17(23)20(13,2)9-7-14(12)19/h7,12-13H,3-6,8-11H2,1-2H3/t12?,13?,19-,20+/m1/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


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


(Homo sapiens (human))
BDBM50005876
PNG
(4-Chloromethylsulfanyl-10,13-dimethyl-1,6,7,8,9,10...)
Show SMILES C[C@]12CCC3C(CCC4=C(SCCl)C(=O)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C20H27ClO2S/c1-19-10-8-16(22)18(24-11-21)15(19)4-3-12-13-5-6-17(23)20(13,2)9-7-14(12)19/h12-14H,3-11H2,1-2H3/t12?,13?,14?,19-,20+/m1/s1
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30n/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


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


(Homo sapiens (human))
BDBM50005874
PNG
(4-Fluoromethylsulfanyl-10,13-dimethyl-1,6,7,8,9,10...)
Show SMILES C[C@]12CCC3C(CCC4=C(SCF)C(=O)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C20H27FO2S/c1-19-10-8-16(22)18(24-11-21)15(19)4-3-12-13-5-6-17(23)20(13,2)9-7-14(12)19/h12-14H,3-11H2,1-2H3/t12?,13?,14?,19-,20+/m1/s1
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30n/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


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


(Homo sapiens (human))
BDBM50005875
PNG
(4-Mercapto-10,13-dimethyl-1,6,7,8,10,12,13,14,15,1...)
Show SMILES C[C@]12CC=C3C(CCC4C(=S)C(=O)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C19H24O2S/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/h7,11-12,14H,3-6,8-10H2,1-2H3/t11?,12?,14?,18-,19+/m1/s1
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72n/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


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


(Homo sapiens (human))
BDBM50406730
PNG
(CHEMBL2113619)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=C(SCC#N)C(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C21H27NO2S/c1-20-10-8-17(23)19(25-12-11-22)16(20)4-3-13-14-5-6-18(24)21(14,2)9-7-15(13)20/h13-15H,3-10,12H2,1-2H3/t13-,14-,15-,20+,21-/m0/s1
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169n/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


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


(Homo sapiens (human))
BDBM50005873
PNG
(4-Hydroxy-10,13-dimethyl-1,6,7,8,10,12,13,14,15,16...)
Show SMILES C[C@]12CC=C3C(CCC4C(=O)C(=O)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C19H24O3/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/h7,11-12,14H,3-6,8-10H2,1-2H3/t11?,12?,14?,18-,19+/m1/s1
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n/an/a 350n/an/an/an/an/an/a



Centre de Recherches Roussel-UCLAF

Curated by ChEMBL


Assay Description
Inhibition of 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 370n/an/an/an/an/an/a



Centre de Recherches Roussel-UCLAF

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1


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


(Homo sapiens (human))
BDBM50005874
PNG
(4-Fluoromethylsulfanyl-10,13-dimethyl-1,6,7,8,9,10...)
Show SMILES C[C@]12CCC3C(CCC4=C(SCF)C(=O)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C20H27FO2S/c1-19-10-8-16(22)18(24-11-21)15(19)4-3-12-13-5-6-17(23)20(13,2)9-7-14(12)19/h12-14H,3-11H2,1-2H3/t12?,13?,14?,19-,20+/m1/s1
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n/an/a 800n/an/an/an/an/an/a



Centre de Recherches Roussel-UCLAF

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 19A1


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


(Homo sapiens (human))
BDBM50005878
PNG
(4-Chloromethylsulfanyl-10,13-dimethyl-1,6,7,8,10,1...)
Show SMILES C[C@]12CC=C3C(CCC4=C(SCCl)C(=O)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C20H25ClO2S/c1-19-10-8-16(22)18(24-11-21)15(19)4-3-12-13-5-6-17(23)20(13,2)9-7-14(12)19/h7,12-13H,3-6,8-11H2,1-2H3/t12?,13?,19-,20+/m1/s1
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n/an/a 860n/an/an/an/an/an/a



Centre de Recherches Roussel-UCLAF

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1


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


(Homo sapiens (human))
BDBM50005876
PNG
(4-Chloromethylsulfanyl-10,13-dimethyl-1,6,7,8,9,10...)
Show SMILES C[C@]12CCC3C(CCC4=C(SCCl)C(=O)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C20H27ClO2S/c1-19-10-8-16(22)18(24-11-21)15(19)4-3-12-13-5-6-17(23)20(13,2)9-7-14(12)19/h12-14H,3-11H2,1-2H3/t12?,13?,14?,19-,20+/m1/s1
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n/an/a 940n/an/an/an/an/an/a



Centre de Recherches Roussel-UCLAF

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1


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


(Homo sapiens (human))
BDBM50005879
PNG
(10,13-Dimethyl-4-methylsulfanylmethylsulfanyl-1,6,...)
Show SMILES CSCSC1=C2CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C21H30O2S2/c1-20-11-9-17(22)19(25-12-24-3)16(20)5-4-13-14-6-7-18(23)21(14,2)10-8-15(13)20/h13-15H,4-12H2,1-3H3/t13?,14?,15?,20-,21+/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Centre de Recherches Roussel-UCLAF

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1


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


(Homo sapiens (human))
BDBM50406731
PNG
(CHEMBL2113524)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=C(SC(F)F)C(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C20H26F2O2S/c1-19-10-8-15(23)17(25-18(21)22)14(19)4-3-11-12-5-6-16(24)20(12,2)9-7-13(11)19/h11-13,18H,3-10H2,1-2H3/t11-,12-,13-,19+,20-/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Centre de Recherches Roussel-UCLAF

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1


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


(Homo sapiens (human))
BDBM50005877
PNG
(4-Mercapto-10,13-dimethyl-1,6,7,8,9,10,11,12,13,14...)
Show SMILES C[C@]12CCC3C(CCC4C(=S)C(=O)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C19H26O2S/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+/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Centre de Recherches Roussel-UCLAF

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 19A1


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


(Homo sapiens (human))
BDBM50406730
PNG
(CHEMBL2113619)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=C(SCC#N)C(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C21H27NO2S/c1-20-10-8-17(23)19(25-12-11-22)16(20)4-3-13-14-5-6-18(24)21(14,2)9-7-15(13)20/h13-15H,3-10,12H2,1-2H3/t13-,14-,15-,20+,21-/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Centre de Recherches Roussel-UCLAF

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 19A1


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


(Homo sapiens (human))
BDBM50005875
PNG
(4-Mercapto-10,13-dimethyl-1,6,7,8,10,12,13,14,15,1...)
Show SMILES C[C@]12CC=C3C(CCC4C(=S)C(=O)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C19H24O2S/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/h7,11-12,14H,3-6,8-10H2,1-2H3/t11?,12?,14?,18-,19+/m1/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



Centre de Recherches Roussel-UCLAF

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1


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


(Homo sapiens (human))
BDBM50005881
PNG
(4-Methoxymethoxy-10,13-dimethyl-1,6,7,8,9,10,11,12...)
Show SMILES COCOC1=C2CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C21H30O4/c1-20-11-9-17(22)19(25-12-24-3)16(20)5-4-13-14-6-7-18(23)21(14,2)10-8-15(13)20/h13-15H,4-12H2,1-3H3/t13?,14?,15?,20-,21+/m1/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



Centre de Recherches Roussel-UCLAF

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1


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


(Homo sapiens (human))
BDBM50005871
PNG
(10,13-Dimethyl-4-methylsulfanyl-1,6,7,8,9,10,11,12...)
Show SMILES CSC1=C2CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C20H28O2S/c1-19-11-9-16(21)18(23-3)15(19)5-4-12-13-6-7-17(22)20(13,2)10-8-14(12)19/h12-14H,4-11H2,1-3H3/t12?,13?,14?,19-,20+/m1/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



Centre de Recherches Roussel-UCLAF

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1


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


(Homo sapiens (human))
BDBM50005869
PNG
(4-Methoxymethylsulfanyl-10,13-dimethyl-1,6,7,8,9,1...)
Show SMILES COCSC1=C2CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C21H30O3S/c1-20-11-9-17(22)19(25-12-24-3)16(20)5-4-13-14-6-7-18(23)21(14,2)10-8-15(13)20/h13-15H,4-12H2,1-3H3/t13?,14?,15?,20-,21+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Centre de Recherches Roussel-UCLAF

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1


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