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PubMed code 1433182

Compile data set for download or QSAR
Found 11 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))
BDBM50003134
PNG
(3-Octyl-4,5-dihydro-3H-[3,4']bipyridinyl-2,6-dione...)
Show SMILES CCCCCCCC[C@@]1(CCC(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C18H26N2O2/c1-2-3-4-5-6-7-11-18(15-9-13-19-14-10-15)12-8-16(21)20-17(18)22/h9-10,13-14H,2-8,11-12H2,1H3,(H,20,21,22)/t18-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Institute of Cancer Research

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))
BDBM50003135
PNG
((R)-3-Ethyl-5-octyl-4,5-dihydro-3H-[3,4']bipyridin...)
Show SMILES CCCCCCCC[C@H]1C[C@@](CC)(C(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C20H30N2O2/c1-3-5-6-7-8-9-10-16-15-20(4-2,19(24)22-18(16)23)17-11-13-21-14-12-17/h11-14,16H,3-10,15H2,1-2H3,(H,22,23,24)/t16-,20+/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Institute of Cancer Research

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))
BDBM50003135
PNG
((R)-3-Ethyl-5-octyl-4,5-dihydro-3H-[3,4']bipyridin...)
Show SMILES CCCCCCCC[C@H]1C[C@@](CC)(C(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C20H30N2O2/c1-3-5-6-7-8-9-10-16-15-20(4-2,19(24)22-18(16)23)17-11-13-21-14-12-17/h11-14,16H,3-10,15H2,1-2H3,(H,22,23,24)/t16-,20+/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Institute of Cancer Research

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))
BDBM50406684
PNG
(CHEMBL2111801)
Show SMILES CCCCCCCC[C@H]1C[C@](CC)(C(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C20H30N2O2/c1-3-5-6-7-8-9-10-16-15-20(4-2,19(24)22-18(16)23)17-11-13-21-14-12-17/h11-14,16H,3-10,15H2,1-2H3,(H,22,23,24)/t16-,20-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Institute of Cancer Research

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))
BDBM50003131
PNG
(3-Ethyl-5-nonyl-4,5-dihydro-3H-[3,4']bipyridinyl-2...)
Show SMILES CCCCCCCCC[C@H]1C[C@@](CC)(C(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C21H32N2O2/c1-3-5-6-7-8-9-10-11-17-16-21(4-2,20(25)23-19(17)24)18-12-14-22-15-13-18/h12-15,17H,3-11,16H2,1-2H3,(H,23,24,25)/t17-,21+/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Institute of Cancer Research

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))
BDBM50003129
PNG
(5-Butyl-3-ethyl-4,5-dihydro-3H-[3,4']bipyridinyl-2...)
Show SMILES CCCC[C@H]1C[C@@](CC)(C(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C16H22N2O2/c1-3-5-6-12-11-16(4-2,15(20)18-14(12)19)13-7-9-17-10-8-13/h7-10,12H,3-6,11H2,1-2H3,(H,18,19,20)/t12-,16+/m0/s1
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n/an/a 8.70E+3n/an/an/an/an/an/a



Institute of Cancer Research

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))
BDBM50003133
PNG
(3-Ethyl-5-methyl-4,5-dihydro-3H-[3,4']bipyridinyl-...)
Show SMILES CC[C@@]1(C[C@H](C)C(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C13H16N2O2/c1-3-13(10-4-6-14-7-5-10)8-9(2)11(16)15-12(13)17/h4-7,9H,3,8H2,1-2H3,(H,15,16,17)/t9-,13+/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Institute of Cancer Research

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))
BDBM50003137
PNG
(3,5-Dioctyl-4,5-dihydro-3H-[3,4']bipyridinyl-2,6-d...)
Show SMILES CCCCCCCC[C@H]1C[C@@](CCCCCCCC)(C(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C26H42N2O2/c1-3-5-7-9-11-13-15-22-21-26(25(30)28-24(22)29,23-16-19-27-20-17-23)18-14-12-10-8-6-4-2/h16-17,19-20,22H,3-15,18,21H2,1-2H3,(H,28,29,30)/t22-,26+/m0/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



Institute of Cancer Research

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))
BDBM50003130
PNG
(3-Ethyl-4,5-dihydro-3H-[3,4']bipyridinyl-2,6-dione...)
Show SMILES CC[C@@]1(CCC(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C12H14N2O2/c1-2-12(9-4-7-13-8-5-9)6-3-10(15)14-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,14,15,16)/t12-/m1/s1
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n/an/a 6.30E+4n/an/an/an/an/an/a



Institute of Cancer Research

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))
BDBM50003136
PNG
(3-Ethyl-5-methyl-4,5-dihydro-3H-[3,4']bipyridinyl-...)
Show SMILES CC[C@@]1(C[C@@H](C)C(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C13H16N2O2/c1-3-13(10-4-6-14-7-5-10)8-9(2)11(16)15-12(13)17/h4-7,9H,3,8H2,1-2H3,(H,15,16,17)/t9-,13-/m1/s1
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n/an/a 9.30E+4n/an/an/an/an/an/a



Institute of Cancer Research

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))
BDBM50003132
PNG
(3-Ethyl-5,5-dimethyl-4,5-dihydro-3H-[3,4']bipyridi...)
Show SMILES CC[C@@]1(CC(C)(C)C(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C14H18N2O2/c1-4-14(10-5-7-15-8-6-10)9-13(2,3)11(17)16-12(14)18/h5-8H,4,9H2,1-3H3,(H,16,17,18)/t14-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 19A1


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