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PubMed code 1895288

Compile data set for download or QSAR
Found 21 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))
BDBM50009606
PNG
(5-Hydroxy-2-pyridin-4-ylmethyl-3,4-dihydro-2H-naph...)
Show SMILES Oc1cccc2C(=O)C(Cc3ccncc3)CCc12
Show InChI InChI=1S/C16H15NO2/c18-15-3-1-2-14-13(15)5-4-12(16(14)19)10-11-6-8-17-9-7-11/h1-3,6-9,12,18H,4-5,10H2
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n/an/a 210n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Aromatase was determined using [1beta,2beta-3H]testosterone as radioligand


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


(Homo sapiens (human))
BDBM50009606
PNG
(5-Hydroxy-2-pyridin-4-ylmethyl-3,4-dihydro-2H-naph...)
Show SMILES Oc1cccc2C(=O)C(Cc3ccncc3)CCc12
Show InChI InChI=1S/C16H15NO2/c18-15-3-1-2-14-13(15)5-4-12(16(14)19)10-11-6-8-17-9-7-11/h1-3,6-9,12,18H,4-5,10H2
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n/an/a 210n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Aromatase was determined using [1beta,2beta-3H]testosterone as radioligand


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


(Homo sapiens (human))
BDBM50009607
PNG
(5-Hydroxy-2-pyridin-4-ylmethylene-3,4-dihydro-2H-n...)
Show SMILES Oc1cccc2C(=O)\C(CCc12)=C\c1ccncc1
Show InChI InChI=1S/C16H13NO2/c18-15-3-1-2-14-13(15)5-4-12(16(14)19)10-11-6-8-17-9-7-11/h1-3,6-10,18H,4-5H2/b12-10+
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n/an/a 690n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Aromatase was determined using [1beta,2beta-3H]testosterone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Rattus norvegicus)
BDBM50009606
PNG
(5-Hydroxy-2-pyridin-4-ylmethyl-3,4-dihydro-2H-naph...)
Show SMILES Oc1cccc2C(=O)C(Cc3ccncc3)CCc12
Show InChI InChI=1S/C16H15NO2/c18-15-3-1-2-14-13(15)5-4-12(16(14)19)10-11-6-8-17-9-7-11/h1-3,6-9,12,18H,4-5,10H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibition of rat ovarian aromatase cytochrome P450 19A1


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


(Homo sapiens (human))
BDBM50009618
PNG
(5-Methoxy-2-pyridin-4-ylmethyl-3,4-dihydro-2H-naph...)
Show SMILES COc1cccc2C(=O)C(Cc3ccncc3)CCc12
Show InChI InChI=1S/C17H17NO2/c1-20-16-4-2-3-15-14(16)6-5-13(17(15)19)11-12-7-9-18-10-8-12/h2-4,7-10,13H,5-6,11H2,1H3
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n/an/a 2.20E+3n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Aromatase was determined using [1beta,2beta-3H]testosterone as radioligand


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


(Homo sapiens (human))
BDBM50009616
PNG
(7-Hydroxy-2-pyridin-4-ylmethylene-3,4-dihydro-2H-n...)
Show SMILES Oc1ccc2CC\C(=C/c3ccncc3)C(=O)c2c1
Show InChI InChI=1S/C16H13NO2/c18-14-4-3-12-1-2-13(16(19)15(12)10-14)9-11-5-7-17-8-6-11/h3-10,18H,1-2H2/b13-9+
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n/an/a 3.00E+3n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Aromatase was determined using [1beta,2beta-3H]testosterone as radioligand


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


(Homo sapiens (human))
BDBM50009608
PNG
(6-Methoxy-2-pyridin-4-ylmethyl-3,4-dihydro-2H-naph...)
Show SMILES COc1ccc2C(=O)C(Cc3ccncc3)CCc2c1
Show InChI InChI=1S/C17H17NO2/c1-20-15-4-5-16-13(11-15)2-3-14(17(16)19)10-12-6-8-18-9-7-12/h4-9,11,14H,2-3,10H2,1H3
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n/an/a 3.30E+3n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Aromatase was determined using [1beta,2beta-3H]testosterone as radioligand


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


(Homo sapiens (human))
BDBM50009614
PNG
(2-Pyridin-4-ylmethyl-3,4-dihydro-2H-naphthalen-1-o...)
Show SMILES O=C1C(Cc2ccncc2)CCc2ccccc12
Show InChI InChI=1S/C16H15NO/c18-16-14(11-12-7-9-17-10-8-12)6-5-13-3-1-2-4-15(13)16/h1-4,7-10,14H,5-6,11H2
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n/an/a 4.30E+3n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Aromatase was determined using [1beta,2beta-3H]testosterone as radioligand


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


(Homo sapiens (human))
BDBM50009615
PNG
(7-Hydroxy-2-pyridin-4-ylmethyl-3,4-dihydro-2H-naph...)
Show SMILES Oc1ccc2CCC(Cc3ccncc3)C(=O)c2c1
Show InChI InChI=1S/C16H15NO2/c18-14-4-3-12-1-2-13(16(19)15(12)10-14)9-11-5-7-17-8-6-11/h3-8,10,13,18H,1-2,9H2
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n/an/a 4.90E+3n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Aromatase was determined using [1beta,2beta-3H]testosterone as radioligand


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


(Homo sapiens (human))
BDBM50009617
PNG
(6-Hydroxy-2-pyridin-4-ylmethyl-3,4-dihydro-2H-naph...)
Show SMILES Oc1ccc2C(=O)C(Cc3ccncc3)CCc2c1
Show InChI InChI=1S/C16H15NO2/c18-14-3-4-15-12(10-14)1-2-13(16(15)19)9-11-5-7-17-8-6-11/h3-8,10,13,18H,1-2,9H2
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n/an/a 6.20E+3n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Aromatase was determined using [1beta,2beta-3H]testosterone as radioligand


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


(Homo sapiens (human))
BDBM50009612
PNG
(5-Methoxy-2-pyridin-4-ylmethylene-3,4-dihydro-2H-n...)
Show SMILES COc1cccc2C(=O)\C(CCc12)=C\c1ccncc1
Show InChI InChI=1S/C17H15NO2/c1-20-16-4-2-3-15-14(16)6-5-13(17(15)19)11-12-7-9-18-10-8-12/h2-4,7-11H,5-6H2,1H3/b13-11+
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n/an/a 6.30E+3n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human placental Cytochrome P450 19A was determined using [1beta,2beta-3H]testosterone as radioligand


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


(Homo sapiens (human))
BDBM50009613
PNG
(7-Methoxy-2-pyridin-4-ylmethyl-3,4-dihydro-2H-naph...)
Show SMILES COc1ccc2CCC(Cc3ccncc3)C(=O)c2c1
Show InChI InChI=1S/C17H17NO2/c1-20-15-5-4-13-2-3-14(17(19)16(13)11-15)10-12-6-8-18-9-7-12/h4-9,11,14H,2-3,10H2,1H3
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n/an/a 7.90E+3n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Aromatase was determined using [1beta,2beta-3H]testosterone as radioligand


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


(Homo sapiens (human))
BDBM50009613
PNG
(7-Methoxy-2-pyridin-4-ylmethyl-3,4-dihydro-2H-naph...)
Show SMILES COc1ccc2CCC(Cc3ccncc3)C(=O)c2c1
Show InChI InChI=1S/C17H17NO2/c1-20-15-5-4-13-2-3-14(17(19)16(13)11-15)10-12-6-8-18-9-7-12/h4-9,11,14H,2-3,10H2,1H3
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n/an/a 7.90E+3n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Aromatase was determined using [1beta,2beta-3H]testosterone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Rattus norvegicus)
BDBM50009618
PNG
(5-Methoxy-2-pyridin-4-ylmethyl-3,4-dihydro-2H-naph...)
Show SMILES COc1cccc2C(=O)C(Cc3ccncc3)CCc12
Show InChI InChI=1S/C17H17NO2/c1-20-16-4-2-3-15-14(16)6-5-13(17(15)19)11-12-7-9-18-10-8-12/h2-4,7-10,13H,5-6,11H2,1H3
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n/an/a 8.00E+3n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibition of rat ovarian aromatase cytochrome P450 19A1


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


(Homo sapiens (human))
BDBM50009609
PNG
(6-Hydroxy-2-pyridin-4-ylmethylene-3,4-dihydro-2H-n...)
Show SMILES Oc1ccc2C(=O)\C(CCc2c1)=C\c1ccncc1
Show InChI InChI=1S/C16H13NO2/c18-14-3-4-15-12(10-14)1-2-13(16(15)19)9-11-5-7-17-8-6-11/h3-10,18H,1-2H2/b13-9+
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n/an/a 8.60E+3n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Aromatase was determined using [1beta,2beta-3H]testosterone as radioligand


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


(Homo sapiens (human))
BDBM50009610
PNG
(6-Methoxy-2-pyridin-4-ylmethylene-3,4-dihydro-2H-n...)
Show SMILES COc1ccc2C(=O)\C(CCc2c1)=C\c1ccncc1
Show InChI InChI=1S/C17H15NO2/c1-20-15-4-5-16-13(11-15)2-3-14(17(16)19)10-12-6-8-18-9-7-12/h4-11H,2-3H2,1H3/b14-10+
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n/an/a 8.90E+3n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human placental Cytochrome P450 19A was determined using [1beta,2beta-3H]testosterone as radioligand


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


(Homo sapiens (human))
BDBM50009605
PNG
(2-(pyridin-4-ylmethylene)-3,4-dihydronaphthalen-1(...)
Show SMILES O=C1\C(CCc2ccccc12)=C\c1ccncc1
Show InChI InChI=1S/C16H13NO/c18-16-14(11-12-7-9-17-10-8-12)6-5-13-3-1-2-4-15(13)16/h1-4,7-11H,5-6H2/b14-11+
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n/an/a 9.30E+3n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human placental Cytochrome P450 19A was determined using [1beta,2beta-3H]testosterone as radioligand


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


(Homo sapiens (human))
BDBM50009611
PNG
(7-Methoxy-2-pyridin-4-ylmethylene-3,4-dihydro-2H-n...)
Show SMILES COc1ccc2CC\C(=C/c3ccncc3)C(=O)c2c1
Show InChI InChI=1S/C17H15NO2/c1-20-15-5-4-13-2-3-14(17(19)16(13)11-15)10-12-6-8-18-9-7-12/h4-11H,2-3H2,1H3/b14-10+
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n/an/a 1.30E+4n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human placental Cytochrome P450 19A was determined using [1beta,2beta-3H]testosterone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Rattus norvegicus)
BDBM9460
PNG
(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
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n/an/a 3.40E+4n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
Inhibition of rat ovarian Cytochrome P450 19A


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


(Homo sapiens (human))
BDBM9460
PNG
(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
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n/an/a 3.70E+4n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human placental Cytochrome P450 19A was determined using [1beta,2beta-3H]testosterone as radioligand


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


(Homo sapiens (human))
BDBM9460
PNG
(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
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n/an/a 3.70E+4n/an/an/an/an/an/a



Universität des Saarlandes

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human placental Cytochrome P450 19A was determined using [1beta,2beta-3H]testosterone as radioligand


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