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PubMed code 1829485

Compile data set for download or QSAR
Found 15 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
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50008790
PNG
(5-[Pyridin-4-yl-(3-trifluoromethyl-phenyl)-methyle...)
Show SMILES OC(=O)CCCCO\N=C(/c1ccncc1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H17F3N2O3/c19-18(20,21)15-5-3-4-14(12-15)17(13-7-9-22-10-8-13)23-26-11-2-1-6-16(24)25/h3-5,7-10,12H,1-2,6,11H2,(H,24,25)/b23-17+
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n/an/a 3n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of Thromboxane synthase using [14C]-arachidonic acid as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50008798
PNG
(7-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-heptano...)
Show SMILES OC(=O)CCCCCC[C@H]1C2CCC(C2)[C@H]1c1cccnc1
Show InChI InChI=1S/C19H27NO2/c21-18(22)8-4-2-1-3-7-17-14-9-10-15(12-14)19(17)16-6-5-11-20-13-16/h5-6,11,13-15,17,19H,1-4,7-10,12H2,(H,21,22)/t14?,15?,17-,19-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid


Citation and Details
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM7962
PNG
(4-(2-Imidazol-1-yl-ethoxy)-benzoic acid; hydrochlo...)
Show SMILES OC(=O)c1ccc(OCCn2ccnc2)cc1
Show InChI InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)
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n/an/a 28n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of Thromboxane synthase using [14C]-arachidonic acid as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50008794
PNG
(6-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-hex-4-e...)
Show SMILES OC(=O)CC\C=C/C[C@@H]1C2CCC(C2)[C@@H]1c1cccnc1
Show InChI InChI=1S/C18H23NO2/c20-17(21)7-3-1-2-6-16-13-8-9-14(11-13)18(16)15-5-4-10-19-12-15/h1-2,4-5,10,12-14,16,18H,3,6-9,11H2,(H,20,21)/b2-1-/t13?,14?,16-,18-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid


Citation and Details
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50008800
PNG
(7-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-hept-5-...)
Show SMILES OC(=O)CCC\C=C/C[C@@H]1C2CCC(C2)[C@@H]1c1cccnc1
Show InChI InChI=1S/C19H25NO2/c21-18(22)8-4-2-1-3-7-17-14-9-10-15(12-14)19(17)16-6-5-11-20-13-16/h1,3,5-6,11,13-15,17,19H,2,4,7-10,12H2,(H,21,22)/b3-1-/t14?,15?,17-,19-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid


Citation and Details
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50008797
PNG
(7-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-heptano...)
Show SMILES OC(=O)CCCCCC[C@@H]1C2CCC(C2)[C@@H]1c1cccnc1
Show InChI InChI=1S/C19H27NO2/c21-18(22)8-4-2-1-3-7-17-14-9-10-15(12-14)19(17)16-6-5-11-20-13-16/h5-6,11,13-15,17,19H,1-4,7-10,12H2,(H,21,22)/t14?,15?,17-,19-/m1/s1
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n/an/a 54n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid


Citation and Details
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50008801
PNG
(7-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-hept-5-...)
Show SMILES OC(=O)CCC\C=C/C[C@@H]1C2CCC(C2)C1c1cccnc1
Show InChI InChI=1S/C19H25NO2/c21-18(22)8-4-2-1-3-7-17-14-9-10-15(12-14)19(17)16-6-5-11-20-13-16/h1,3,5-6,11,13-15,17,19H,2,4,7-10,12H2,(H,21,22)/b3-1-/t14?,15?,17-,19?/m1/s1
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n/an/a 54n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid


Citation and Details
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50008793
PNG
(6-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-hex-4-e...)
Show SMILES OC(=O)CC\C=C/C[C@@H]1C2CCC(C2)[C@H]1c1cccnc1
Show InChI InChI=1S/C18H23NO2/c20-17(21)7-3-1-2-6-16-13-8-9-14(11-13)18(16)15-5-4-10-19-12-15/h1-2,4-5,10,12-14,16,18H,3,6-9,11H2,(H,20,21)/b2-1-/t13?,14?,16-,18+/m1/s1
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n/an/a 78n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid


Citation and Details
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50008792
PNG
(7-[3-(Biphenyl-4-yloxymethyl)-2-pyridin-3-yl-bicyc...)
Show SMILES OC(=O)CCC\C=C/C[C@]1(C2CCC(C2)[C@H]1COc1ccc(cc1)-c1ccccc1)c1cccnc1
Show InChI InChI=1S/C32H35NO3/c34-31(35)12-6-1-2-7-19-32(28-11-8-20-33-22-28)27-16-13-26(21-27)30(32)23-36-29-17-14-25(15-18-29)24-9-4-3-5-10-24/h2-5,7-11,14-15,17-18,20,22,26-27,30H,1,6,12-13,16,19,21,23H2,(H,34,35)/b7-2-/t26?,27?,30-,32+/m1/s1
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n/an/a 120n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid


Citation and Details
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50008795
PNG
(7-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-heptano...)
Show SMILES OC(=O)CCCCCC[C@@H]1C2CCC(C2)C1c1cccnc1
Show InChI InChI=1S/C19H27NO2/c21-18(22)8-4-2-1-3-7-17-14-9-10-15(12-14)19(17)16-6-5-11-20-13-16/h5-6,11,13-15,17,19H,1-4,7-10,12H2,(H,21,22)/t14?,15?,17-,19?/m1/s1
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n/an/a 125n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid


Citation and Details
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50008796
PNG
(8-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-oct-6-e...)
Show SMILES OC(=O)CCCC\C=C/C[C@@H]1C2CCC(C2)C1c1cccnc1
Show InChI InChI=1S/C20H27NO2/c22-19(23)9-5-3-1-2-4-8-18-15-10-11-16(13-15)20(18)17-7-6-12-21-14-17/h2,4,6-7,12,14-16,18,20H,1,3,5,8-11,13H2,(H,22,23)/b4-2-/t15?,16?,18-,20?/m1/s1
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n/an/a 165n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of Thromboxane synthase using [14C]-arachidonic acid as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50008799
PNG
(6-{3-[(4-Chloro-benzenesulfonylamino)-methyl]-2-py...)
Show SMILES OC(=O)CC\C=C/C[C@]1(C2CCC(C2)[C@H]1CNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C25H29ClN2O4S/c26-21-9-11-22(12-10-21)33(31,32)28-17-23-18-7-8-19(15-18)25(23,20-5-4-14-27-16-20)13-3-1-2-6-24(29)30/h1,3-5,9-12,14,16,18-19,23,28H,2,6-8,13,15,17H2,(H,29,30)/b3-1-/t18?,19?,23-,25+/m1/s1
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n/an/a 340n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid


Citation and Details
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50008803
PNG
(7-(3-Pyridin-3-yl-7-oxa-bicyclo[2.2.1]hept-2-yl)-h...)
Show SMILES OC(=O)CCC\C=C/C[C@@H]1C2CCC(O2)C1c1cccnc1
Show InChI InChI=1S/C18H23NO3/c20-17(21)8-4-2-1-3-7-14-15-9-10-16(22-15)18(14)13-6-5-11-19-12-13/h1,3,5-6,11-12,14-16,18H,2,4,7-10H2,(H,20,21)/b3-1-/t14-,15?,16?,18?/m1/s1
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n/an/a>500n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid


Citation and Details
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50008802
PNG
(7-[3-(5-Phenyl-pentyl)-3-pyridin-3-yl-bicyclo[2.2....)
Show SMILES OC(=O)CCC\C=C/C[C@@H]1C2CCC(C2)[C@@]1(CCCCCc1ccccc1)c1cccnc1
Show InChI InChI=1S/C30H39NO2/c32-29(33)17-9-2-1-8-16-28-25-18-19-26(22-25)30(28,27-15-11-21-31-23-27)20-10-4-7-14-24-12-5-3-6-13-24/h1,3,5-6,8,11-13,15,21,23,25-26,28H,2,4,7,9-10,14,16-20,22H2,(H,32,33)/b8-1-/t25?,26?,28-,30+/m1/s1
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n/an/a 790n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid


Citation and Details
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50008791
PNG
(7-(3-Pyridin-3-yl-7-oxa-bicyclo[2.2.1]hept-2-yl)-h...)
Show SMILES OC(=O)CCCCCC[C@@H]1C2CCC(O2)C1c1cccnc1
Show InChI InChI=1S/C18H25NO3/c20-17(21)8-4-2-1-3-7-14-15-9-10-16(22-15)18(14)13-6-5-11-19-12-13/h5-6,11-12,14-16,18H,1-4,7-10H2,(H,20,21)/t14-,15?,16?,18?/m1/s1
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n/an/a>2.00E+3n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid


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