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PubMed code 1447738

Compile data set for download or QSAR
Found 26 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))
BDBM50003784
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-[3-(4-methyl-p...)
Show SMILES Cc1ccncc1CCCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCC(O)=O
Show InChI InChI=1S/C23H31ClN2O4S/c1-18-14-16-25-17-20(18)7-4-6-19(8-13-23(27)28)5-2-3-15-26-31(29,30)22-11-9-21(24)10-12-22/h9-12,14,16-17,19,26H,2-8,13,15H2,1H3,(H,27,28)
KEGG

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n/an/a 1n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003780
PNG
(4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylami...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCCCCC(CCCc1cccnc1)CCC(O)=O
Show InChI InChI=1S/C23H32N2O4S/c1-19-10-13-22(14-11-19)30(28,29)25-17-3-2-6-20(12-15-23(26)27)7-4-8-21-9-5-16-24-18-21/h5,9-11,13-14,16,18,20,25H,2-4,6-8,12,15,17H2,1H3,(H,26,27)
KEGG

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n/an/a 1n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003792
PNG
(8-(4-Fluoro-benzenesulfonylamino)-4-(3-pyridin-3-y...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(F)cc1)CCCc1cccnc1
Show InChI InChI=1S/C22H29FN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)
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n/an/a 1n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003803
PNG
(8-(Naphthalene-2-sulfonylamino)-4-(3-pyridin-3-yl-...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc2ccccc2c1)CCCc1cccnc1
Show InChI InChI=1S/C26H32N2O4S/c29-26(30)16-13-21(8-5-9-22-10-6-17-27-20-22)7-3-4-18-28-33(31,32)25-15-14-23-11-1-2-12-24(23)19-25/h1-2,6,10-12,14-15,17,19-21,28H,3-5,7-9,13,16,18H2,(H,29,30)
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n/an/a 1.5n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003781
PNG
(CHEMBL341686 | [5-(4-Chloro-benzenesulfonylamino)-...)
Show SMILES OC(=O)CSC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C21H27ClN2O4S2/c22-18-9-11-20(12-10-18)30(27,28)24-14-2-1-7-19(29-16-21(25)26)8-3-5-17-6-4-13-23-15-17/h4,6,9-13,15,19,24H,1-3,5,7-8,14,16H2,(H,25,26)
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n/an/a 2n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003801
PNG
(4-(3-Pyridin-3-yl-propyl)-8-(4-trifluoromethyl-ben...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(cc1)C(F)(F)F)CCCc1cccnc1
Show InChI InChI=1S/C23H29F3N2O4S/c24-23(25,26)20-10-12-21(13-11-20)33(31,32)28-16-2-1-5-18(9-14-22(29)30)6-3-7-19-8-4-15-27-17-19/h4,8,10-13,15,17-18,28H,1-3,5-7,9,14,16H2,(H,29,30)
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n/an/a 2n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003799
PNG
(8-(4-Chloro-benzenesulfonylamino)-2-methyl-4-(3-py...)
Show SMILES CC(CC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1)C(O)=O
Show InChI InChI=1S/C23H31ClN2O4S/c1-18(23(27)28)16-19(7-4-8-20-9-5-14-25-17-20)6-2-3-15-26-31(29,30)22-12-10-21(24)11-13-22/h5,9-14,17-19,26H,2-4,6-8,15-16H2,1H3,(H,27,28)
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n/an/a 3n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003796
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-[3-(1-oxy-pyri...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1ccc[n+]([O-])c1
Show InChI InChI=1S/C22H29ClN2O5S/c23-20-10-12-21(13-11-20)31(29,30)24-15-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-16-25(28)17-19/h4,8,10-13,16-18,24H,1-3,5-7,9,14-15H2,(H,26,27)
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n/an/a 3n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003798
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-(3-imidazol-1-...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCn1ccnc1
Show InChI InChI=1S/C20H28ClN3O4S/c21-18-7-9-19(10-8-18)29(27,28)23-12-2-1-4-17(6-11-20(25)26)5-3-14-24-15-13-22-16-24/h7-10,13,15-17,23H,1-6,11-12,14H2,(H,25,26)
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n/an/a 3n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003800
PNG
(8-(4-Methoxy-benzenesulfonylamino)-4-(3-pyridin-3-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCCCCC(CCCc1cccnc1)CCC(O)=O
Show InChI InChI=1S/C23H32N2O5S/c1-30-21-11-13-22(14-12-21)31(28,29)25-17-3-2-6-19(10-15-23(26)27)7-4-8-20-9-5-16-24-18-20/h5,9,11-14,16,18-19,25H,2-4,6-8,10,15,17H2,1H3,(H,26,27)
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n/an/a 3n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003797
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-[2-(pyridin-3-...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCOc1cccnc1
Show InChI InChI=1S/C21H27ClN2O5S/c22-18-7-9-20(10-8-18)30(27,28)24-14-2-1-4-17(6-11-21(25)26)12-15-29-19-5-3-13-23-16-19/h3,5,7-10,13,16-17,24H,1-2,4,6,11-12,14-15H2,(H,25,26)
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n/an/a 3n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003795
PNG
(5-[1-Pyridin-3-yl-1-(3-trifluoromethyl-phenyl)-met...)
Show SMILES OC(=O)CCCCO\N=C(\c1cccnc1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(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
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003794
PNG
(8-(4-Azido-benzenesulfonylamino)-4-(3-pyridin-3-yl...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(cc1)N=[N+]=[N-])CCCc1cccnc1
Show InChI InChI=1S/C22H29N5O4S/c23-27-26-20-10-12-21(13-11-20)32(30,31)25-16-2-1-5-18(9-14-22(28)29)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,28,29)
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n/an/a 4n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003789
PNG
(8-(4-Methanesulfonyl-benzenesulfonylamino)-4-(3-py...)
Show SMILES CS(=O)(=O)c1ccc(cc1)S(=O)(=O)NCCCCC(CCCc1cccnc1)CCC(O)=O
Show InChI InChI=1S/C23H32N2O6S2/c1-32(28,29)21-11-13-22(14-12-21)33(30,31)25-17-3-2-6-19(10-15-23(26)27)7-4-8-20-9-5-16-24-18-20/h5,9,11-14,16,18-19,25H,2-4,6-8,10,15,17H2,1H3,(H,26,27)
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n/an/a 4n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003787
PNG
(4-Chloro-N-{8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)NCCCCC(CCCc1cccnc1)CCc1nnn[nH]1
Show InChI InChI=1S/C22H29ClN6O2S/c23-20-10-12-21(13-11-20)32(30,31)25-16-2-1-5-18(9-14-22-26-28-29-27-22)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27,28,29)
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n/an/a 5n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003790
PNG
(CHEMBL136880 | Potassium; 8-(4-chloro-benzenesulfo...)
Show SMILES [O-]C(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)C\C=C\c1cccnc1
Show InChI InChI=1S/C22H27ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h3-4,7-8,10-13,15,17-18,25H,1-2,5-6,9,14,16H2,(H,26,27)/p-1/b7-3+
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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 A2 synthase


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


(Homo sapiens (human))
BDBM50003804
PNG
(7-(4-Chloro-benzenesulfonylamino)-3-(3-pyridin-3-y...)
Show SMILES OC(=O)CC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C21H27ClN2O4S/c22-19-9-11-20(12-10-19)29(27,28)24-14-2-1-5-17(15-21(25)26)6-3-7-18-8-4-13-23-16-18/h4,8-13,16-17,24H,1-3,5-7,14-15H2,(H,25,26)
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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 A2 synthase


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


(Homo sapiens (human))
BDBM50003793
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-y...)
Show SMILES OC(=O)\C=C\C(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C22H27ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8-15,17-18,25H,1-3,5-7,16H2,(H,26,27)/b14-9+
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n/an/a 10n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003791
PNG
(CHEMBL343535 | [5-(4-Chloro-benzenesulfonylamino)-...)
Show SMILES OC(=O)COC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C21H27ClN2O5S/c22-18-9-11-20(12-10-18)30(27,28)24-14-2-1-7-19(29-16-21(25)26)8-3-5-17-6-4-13-23-15-17/h4,6,9-13,15,19,24H,1-3,5,7-8,14,16H2,(H,25,26)
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n/an/a 18n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003776
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-y...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)
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n/an/a 20n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003783
PNG
(8-(4-Chloro-benzenesulfonylamino)-2,2-dimethyl-4-(...)
Show SMILES CC(C)(CC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1)C(O)=O
Show InChI InChI=1S/C24H33ClN2O4S/c1-24(2,23(28)29)17-19(8-5-9-20-10-6-15-26-18-20)7-3-4-16-27-32(30,31)22-13-11-21(25)12-14-22/h6,10-15,18-19,27H,3-5,7-9,16-17H2,1-2H3,(H,28,29)
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n/an/a 20n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003786
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-(2-imidazol-1-...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCn1ccnc1
Show InChI InChI=1S/C19H26ClN3O4S/c20-17-5-7-18(8-6-17)28(26,27)22-11-2-1-3-16(4-9-19(24)25)10-13-23-14-12-21-15-23/h5-8,12,14-16,22H,1-4,9-11,13H2,(H,24,25)
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n/an/a 40n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003788
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-y...)
Show SMILES NC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C22H30ClN3O3S/c23-20-10-12-21(13-11-20)30(28,29)26-16-2-1-5-18(9-14-22(24)27)6-3-7-19-8-4-15-25-17-19/h4,8,10-13,15,17-18,26H,1-3,5-7,9,14,16H2,(H2,24,27)
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n/an/a 60n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003782
PNG
(4-Chloro-N-[5-(3-hydroxy-propyl)-8-pyridin-3-yl-oc...)
Show SMILES OCCCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C22H31ClN2O3S/c23-21-11-13-22(14-12-21)29(27,28)25-16-2-1-6-19(10-5-17-26)7-3-8-20-9-4-15-24-18-20/h4,9,11-15,18-19,25-26H,1-3,5-8,10,16-17H2
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n/an/a 70n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003802
PNG
(6-(4-Chloro-benzenesulfonylamino)-2-(3-pyridin-3-y...)
Show SMILES OC(=O)C(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C20H25ClN2O4S/c21-18-9-11-19(12-10-18)28(26,27)23-14-2-1-7-17(20(24)25)8-3-5-16-6-4-13-22-15-16/h4,6,9-13,15,17,23H,1-3,5,7-8,14H2,(H,24,25)
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n/an/a 90n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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


(Homo sapiens (human))
BDBM50003785
PNG
(CHEMBL137187 | N-[5-(4-Chloro-benzenesulfonylamino...)
Show SMILES OC(=O)C(=O)NC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C21H26ClN3O5S/c22-17-9-11-19(12-10-17)31(29,30)24-14-2-1-7-18(25-20(26)21(27)28)8-3-5-16-6-4-13-23-15-16/h4,6,9-13,15,18,24H,1-3,5,7-8,14H2,(H,25,26)(H,27,28)
KEGG

UniProtKB/SwissProt

DrugBank
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PC cid
PC sid
UniChem
PubMed
n/an/a 150n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


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