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PubMed code 1447736

Compile data set for download or QSAR
Found 17 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))
BDBM50003760
PNG
(8-(3,4-Dichloro-benzenesulfonylamino)-7-pyridin-3-...)
Show SMILES OC(=O)CCCCCC(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccnc1
Show InChI InChI=1S/C19H22Cl2N2O4S/c20-17-9-8-16(11-18(17)21)28(26,27)23-13-15(14-6-4-10-22-12-14)5-2-1-3-7-19(24)25/h4,6,8-12,15,23H,1-3,5,7,13H2,(H,24,25)
KEGG

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n/an/a 40n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003771
PNG
(7-Pyridin-3-yl-8-(toluene-4-sulfonylamino)-octanoi...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCC(CCCCCC(O)=O)c1cccnc1
Show InChI InChI=1S/C20H26N2O4S/c1-16-9-11-19(12-10-16)27(25,26)22-15-18(17-7-5-13-21-14-17)6-3-2-4-8-20(23)24/h5,7,9-14,18,22H,2-4,6,8,15H2,1H3,(H,23,24)
KEGG

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n/an/a 50n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003763
PNG
(8-(4-Naphthalen-2-yl-benzenesulfonylamino)-7-pyrid...)
Show SMILES OC(=O)CCCCCC(CNS(=O)(=O)c1ccc(cc1)-c1ccc2ccccc2c1)c1cccnc1
Show InChI InChI=1S/C29H30N2O4S/c32-29(33)11-3-1-2-9-27(26-10-6-18-30-20-26)21-31-36(34,35)28-16-14-23(15-17-28)25-13-12-22-7-4-5-8-24(22)19-25/h4-8,10,12-20,27,31H,1-3,9,11,21H2,(H,32,33)
KEGG

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n/an/a 65n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003765
PNG
(7-(4-Chloro-benzenesulfonylamino)-6-pyridin-3-yl-h...)
Show SMILES OC(=O)CCCCC(CNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C18H21ClN2O4S/c19-16-7-9-17(10-8-16)26(24,25)21-13-15(4-1-2-6-18(22)23)14-5-3-11-20-12-14/h3,5,7-12,15,21H,1-2,4,6,13H2,(H,22,23)
KEGG

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n/an/a 77n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003764
PNG
(8-(4-Naphthalen-1-yl-benzenesulfonylamino)-7-pyrid...)
Show SMILES OC(=O)CCCCCC(CNS(=O)(=O)c1ccc(cc1)-c1cccc2ccccc12)c1cccnc1
Show InChI InChI=1S/C29H30N2O4S/c32-29(33)14-3-1-2-9-25(24-11-7-19-30-20-24)21-31-36(34,35)26-17-15-23(16-18-26)28-13-6-10-22-8-4-5-12-27(22)28/h4-8,10-13,15-20,25,31H,1-3,9,14,21H2,(H,32,33)
KEGG

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n/an/a 90n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003766
PNG
(8-(4-Nitro-benzenesulfonylamino)-7-pyridin-3-yl-oc...)
Show SMILES OC(=O)CCCCCC(CNS(=O)(=O)c1ccc(cc1)[N+]([O-])=O)c1cccnc1
Show InChI InChI=1S/C19H23N3O6S/c23-19(24)7-3-1-2-5-16(15-6-4-12-20-13-15)14-21-29(27,28)18-10-8-17(9-11-18)22(25)26/h4,6,8-13,16,21H,1-3,5,7,14H2,(H,23,24)
KEGG

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n/an/a 120n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003762
PNG
(7-Pyridin-3-yl-8-(toluene-2-sulfonylamino)-octanoi...)
Show SMILES Cc1ccccc1S(=O)(=O)NCC(CCCCCC(O)=O)c1cccnc1
Show InChI InChI=1S/C20H26N2O4S/c1-16-8-5-6-11-19(16)27(25,26)22-15-18(17-10-7-13-21-14-17)9-3-2-4-12-20(23)24/h5-8,10-11,13-14,18,22H,2-4,9,12,15H2,1H3,(H,23,24)
KEGG

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n/an/a 200n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003758
PNG
(8-Benzenesulfonylamino-7-pyridin-3-yl-octanoic aci...)
Show SMILES OC(=O)CCCCCC(CNS(=O)(=O)c1ccccc1)c1cccnc1
Show InChI InChI=1S/C19H24N2O4S/c22-19(23)12-6-1-3-8-17(16-9-7-13-20-14-16)15-21-26(24,25)18-10-4-2-5-11-18/h2,4-5,7,9-11,13-14,17,21H,1,3,6,8,12,15H2,(H,22,23)
KEGG

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n/an/a 210n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003758
PNG
(8-Benzenesulfonylamino-7-pyridin-3-yl-octanoic aci...)
Show SMILES OC(=O)CCCCCC(CNS(=O)(=O)c1ccccc1)c1cccnc1
Show InChI InChI=1S/C19H24N2O4S/c22-19(23)12-6-1-3-8-17(16-9-7-13-20-14-16)15-21-26(24,25)18-10-4-2-5-11-18/h2,4-5,7,9-11,13-14,17,21H,1,3,6,8,12,15H2,(H,22,23)
KEGG

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n/an/a 210n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003759
PNG
(8-(4-Chloro-benzenesulfonylamino)-7-pyridin-3-yl-o...)
Show SMILES OC(=O)CCCCCC(CNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C19H23ClN2O4S/c20-17-8-10-18(11-9-17)27(25,26)22-14-16(15-6-4-12-21-13-15)5-2-1-3-7-19(23)24/h4,6,8-13,16,22H,1-3,5,7,14H2,(H,23,24)
KEGG

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n/an/a 220n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003757
PNG
(9-(4-Chloro-benzenesulfonylamino)-8-pyridin-3-yl-n...)
Show SMILES OC(=O)CCCCCCC(CNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C20H25ClN2O4S/c21-18-9-11-19(12-10-18)28(26,27)23-15-17(16-7-5-13-22-14-16)6-3-1-2-4-8-20(24)25/h5,7,9-14,17,23H,1-4,6,8,15H2,(H,24,25)
KEGG

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n/an/a 240n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003772
PNG
(8-(4-Methoxy-benzenesulfonylamino)-7-pyridin-3-yl-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(CCCCCC(O)=O)c1cccnc1
Show InChI InChI=1S/C20H26N2O5S/c1-27-18-9-11-19(12-10-18)28(25,26)22-15-17(16-7-5-13-21-14-16)6-3-2-4-8-20(23)24/h5,7,9-14,17,22H,2-4,6,8,15H2,1H3,(H,23,24)
KEGG

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n/an/a 940n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003768
PNG
(6-(4-Chloro-benzenesulfonylamino)-5-pyridin-3-yl-h...)
Show SMILES OC(=O)CCCC(CNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C17H19ClN2O4S/c18-15-6-8-16(9-7-15)25(23,24)20-12-14(3-1-5-17(21)22)13-4-2-10-19-11-13/h2,4,6-11,14,20H,1,3,5,12H2,(H,21,22)
KEGG

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n/an/a 2.00E+3n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003767
PNG
(8-[(4-Chloro-benzenesulfonyl)-methyl-amino]-7-pyri...)
Show SMILES CN(CC(CCCCCC(O)=O)c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H25ClN2O4S/c1-23(28(26,27)19-11-9-18(21)10-12-19)15-17(16-7-5-13-22-14-16)6-3-2-4-8-20(24)25/h5,7,9-14,17H,2-4,6,8,15H2,1H3,(H,24,25)
KEGG

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n/an/a>1.00E+4n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003770
PNG
(8-Benzenesulfonylamino-7-pyridin-3-yl-octanoic aci...)
Show SMILES COC(=O)CCCCCC(CNS(=O)(=O)c1ccccc1)c1cccnc1
Show InChI InChI=1S/C20H26N2O4S/c1-26-20(23)13-7-2-4-9-18(17-10-8-14-21-15-17)16-22-27(24,25)19-11-5-3-6-12-19/h3,5-6,8,10-12,14-15,18,22H,2,4,7,9,13,16H2,1H3
KEGG

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n/an/a>1.00E+4n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003761
PNG
(4-(7-Carboxy-2-pyridin-3-yl-heptylsulfamoyl)-benzo...)
Show SMILES OC(=O)CCCCCC(CNS(=O)(=O)c1ccc(cc1)C(O)=O)c1cccnc1
Show InChI InChI=1S/C20H24N2O6S/c23-19(24)7-3-1-2-5-17(16-6-4-12-21-13-16)14-22-29(27,28)18-10-8-15(9-11-18)20(25)26/h4,6,8-13,17,22H,1-3,5,7,14H2,(H,23,24)(H,25,26)
KEGG

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n/an/a>1.00E+4n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003769
PNG
(8-Benzenesulfonylamino-7-pyridin-3-yl-octanoic aci...)
Show SMILES NC(=O)CCCCCC(CNS(=O)(=O)c1ccccc1)c1cccnc1
Show InChI InChI=1S/C19H25N3O3S/c20-19(23)12-6-1-3-8-17(16-9-7-13-21-14-16)15-22-26(24,25)18-10-4-2-5-11-18/h2,4-5,7,9-11,13-14,17,22H,1,3,6,8,12,15H2,(H2,20,23)
KEGG

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n/an/a>1.00E+4n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human Thromboxane A2 synthase


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