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Articleid 50029846

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
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50288601
PNG
((Z)-6-[(2S,4S,5R)-2-(4-Cyano-phenyl)-4-pyridin-3-y...)
Show SMILES OC(=O)CC\C=C/C[C@@H]1CO[C@@H](O[C@@H]1c1cccnc1)c1ccc(cc1)C#N
Show InChI InChI=1S/C22H22N2O4/c23-13-16-8-10-17(11-9-16)22-27-15-19(5-2-1-3-7-20(25)26)21(28-22)18-6-4-12-24-14-18/h1-2,4,6,8-12,14,19,21-22H,3,5,7,15H2,(H,25,26)/b2-1-/t19-,21-,22+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet

Bioorg Med Chem Lett 6: 273-278 (1996)


Article DOI: 10.1016/0960-894X(96)00004-2
BindingDB Entry DOI: 10.7270/Q2PG1RR0
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50288602
PNG
((Z)-6-[(2S,4S,5R)-2-(4-Cyano-phenyl)-4-pyridin-3-y...)
Show SMILES Oc1ccccc1[C@H]1O[C@H](OC[C@H]1C\C=C/CCC(=O)Oc1ccccc1OC(=O)CC\C=C/C[C@@H]1CO[C@@H](O[C@@H]1c1cccnc1)c1ccc(cc1)C#N)c1ccccc1Cl
Show InChI InChI=1S/C50H47ClN2O9/c51-41-19-9-7-17-39(41)50-58-33-38(48(62-50)40-18-8-10-20-42(40)54)15-4-2-6-24-46(56)60-44-22-12-11-21-43(44)59-45(55)23-5-1-3-14-37-32-57-49(35-27-25-34(30-52)26-28-35)61-47(37)36-16-13-29-53-31-36/h1-4,7-13,16-22,25-29,31,37-38,47-50,54H,5-6,14-15,23-24,32-33H2/b3-1-,4-2-/t37-,38-,47-,48+,49+,50+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet

Bioorg Med Chem Lett 6: 273-278 (1996)


Article DOI: 10.1016/0960-894X(96)00004-2
BindingDB Entry DOI: 10.7270/Q2PG1RR0
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50034747
PNG
((Z)-6-[(2S,4S,5R)-2-(2-Chloro-phenyl)-4-(2-hydroxy...)
Show SMILES OC(=O)CC\C=C/C[C@@H]1CO[C@@H](O[C@@H]1c1ccccc1O)c1ccccc1Cl
Show InChI InChI=1S/C22H23ClO5/c23-18-11-6-4-9-16(18)22-27-14-15(8-2-1-3-13-20(25)26)21(28-22)17-10-5-7-12-19(17)24/h1-2,4-7,9-12,15,21-22,24H,3,8,13-14H2,(H,25,26)/b2-1-/t15-,21+,22+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet

Bioorg Med Chem Lett 6: 273-278 (1996)


Article DOI: 10.1016/0960-894X(96)00004-2
BindingDB Entry DOI: 10.7270/Q2PG1RR0
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50288605
PNG
((Z)-6-[(2S,4S,5R)-2-(4-Cyano-phenyl)-4-(2-hydroxy-...)
Show SMILES OC(=O)CC\C=C/C[C@@H]1CO[C@@H](O[C@@H]1c1ccccc1O)c1ccc(cc1)C#N
Show InChI InChI=1S/C23H23NO5/c24-14-16-10-12-17(13-11-16)23-28-15-18(6-2-1-3-9-21(26)27)22(29-23)19-7-4-5-8-20(19)25/h1-2,4-5,7-8,10-13,18,22-23,25H,3,6,9,15H2,(H,26,27)/b2-1-/t18-,22+,23+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet

Bioorg Med Chem Lett 6: 273-278 (1996)


Article DOI: 10.1016/0960-894X(96)00004-2
BindingDB Entry DOI: 10.7270/Q2PG1RR0
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50288607
PNG
((Z)-6-[(2S,4S,5R)-2-(4-Cyano-phenyl)-4-(2-hydroxy-...)
Show SMILES Oc1ccccc1[C@H]1O[C@H](OC[C@H]1C\C=C/CCC(=O)NCCNC(=O)CC\C=C/C[C@@H]1CO[C@@H](O[C@@H]1c1cccnc1)c1ccc(cc1)C#N)c1ccc(cc1)C#N
Show InChI InChI=1S/C47H49N5O7/c48-28-33-17-21-35(22-18-33)46-56-31-38(44(58-46)37-12-9-25-50-30-37)10-3-1-5-15-42(54)51-26-27-52-43(55)16-6-2-4-11-39-32-57-47(36-23-19-34(29-49)20-24-36)59-45(39)40-13-7-8-14-41(40)53/h1-4,7-9,12-14,17-25,30,38-39,44-47,53H,5-6,10-11,15-16,26-27,31-32H2,(H,51,54)(H,52,55)/b3-1-,4-2-/t38-,39-,44-,45+,46+,47+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet

Bioorg Med Chem Lett 6: 273-278 (1996)


Article DOI: 10.1016/0960-894X(96)00004-2
BindingDB Entry DOI: 10.7270/Q2PG1RR0
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50288608
PNG
((Z)-6-[(2S,4S,5R)-2-(4-Cyano-phenyl)-4-(2-hydroxy-...)
Show SMILES Oc1ccccc1[C@H]1O[C@H](OC[C@H]1C\C=C/CCC(=O)OCCCCCCOC(=O)CC\C=C/C[C@@H]1CO[C@@H](O[C@@H]1c1cccnc1)c1ccc(cc1)C#N)c1ccc(cc1)C#N
Show InChI InChI=1S/C51H55N3O9/c52-32-37-21-25-39(26-22-37)50-60-35-42(48(62-50)41-16-13-29-54-34-41)14-5-3-7-19-46(56)58-30-11-1-2-12-31-59-47(57)20-8-4-6-15-43-36-61-51(40-27-23-38(33-53)24-28-40)63-49(43)44-17-9-10-18-45(44)55/h3-6,9-10,13,16-18,21-29,34,42-43,48-51,55H,1-2,7-8,11-12,14-15,19-20,30-31,35-36H2/b5-3-,6-4-/t42-,43-,48-,49+,50+,51+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet

Bioorg Med Chem Lett 6: 273-278 (1996)


Article DOI: 10.1016/0960-894X(96)00004-2
BindingDB Entry DOI: 10.7270/Q2PG1RR0
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50288602
PNG
((Z)-6-[(2S,4S,5R)-2-(4-Cyano-phenyl)-4-pyridin-3-y...)
Show SMILES Oc1ccccc1[C@H]1O[C@H](OC[C@H]1C\C=C/CCC(=O)Oc1ccccc1OC(=O)CC\C=C/C[C@@H]1CO[C@@H](O[C@@H]1c1cccnc1)c1ccc(cc1)C#N)c1ccccc1Cl
Show InChI InChI=1S/C50H47ClN2O9/c51-41-19-9-7-17-39(41)50-58-33-38(48(62-50)40-18-8-10-20-42(40)54)15-4-2-6-24-46(56)60-44-22-12-11-21-43(44)59-45(55)23-5-1-3-14-37-32-57-49(35-27-25-34(30-52)26-28-35)61-47(37)36-16-13-29-53-31-36/h1-4,7-13,16-22,25-29,31,37-38,47-50,54H,5-6,14-15,23-24,32-33H2/b3-1-,4-2-/t37-,38-,47-,48+,49+,50+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Thromboxane (TXA2) receptor antagonist activity using human platelet

Bioorg Med Chem Lett 6: 273-278 (1996)


Article DOI: 10.1016/0960-894X(96)00004-2
BindingDB Entry DOI: 10.7270/Q2PG1RR0
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50288600
PNG
((Z)-6-[(2S,4S,5R)-2-(4-Cyano-phenyl)-4-(2-hydroxy-...)
Show SMILES Oc1ccccc1[C@H]1O[C@H](OC[C@H]1C\C=C/CCC(=O)NCCCCCCNC(=O)CC\C=C/C[C@@H]1CO[C@@H](O[C@@H]1c1cccnc1)c1ccc(cc1)C#N)c1ccc(cc1)C#N
Show InChI InChI=1S/C51H57N5O7/c52-32-37-21-25-39(26-22-37)50-60-35-42(48(62-50)41-16-13-29-54-34-41)14-5-3-7-19-46(58)55-30-11-1-2-12-31-56-47(59)20-8-4-6-15-43-36-61-51(40-27-23-38(33-53)24-28-40)63-49(43)44-17-9-10-18-45(44)57/h3-6,9-10,13,16-18,21-29,34,42-43,48-51,57H,1-2,7-8,11-12,14-15,19-20,30-31,35-36H2,(H,55,58)(H,56,59)/b5-3-,6-4-/t42-,43-,48-,49+,50+,51+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet

Bioorg Med Chem Lett 6: 273-278 (1996)


Article DOI: 10.1016/0960-894X(96)00004-2
BindingDB Entry DOI: 10.7270/Q2PG1RR0
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50288603
PNG
((Z)-6-[(2S,4S,5R)-2-(4-Cyano-phenyl)-4-(2-hydroxy-...)
Show SMILES Oc1ccccc1[C@H]1O[C@H](OC[C@H]1C\C=C/CCC(=O)Oc1ccc(OC(=O)CC\C=C/C[C@@H]2CO[C@@H](O[C@@H]2c2cccnc2)c2ccc(cc2)C#N)cc1)c1ccc(cc1)C#N
Show InChI InChI=1S/C51H47N3O9/c52-30-35-17-21-37(22-18-35)50-58-33-40(48(62-50)39-12-9-29-54-32-39)10-3-1-5-15-46(56)60-42-25-27-43(28-26-42)61-47(57)16-6-2-4-11-41-34-59-51(38-23-19-36(31-53)20-24-38)63-49(41)44-13-7-8-14-45(44)55/h1-4,7-9,12-14,17-29,32,40-41,48-51,55H,5-6,10-11,15-16,33-34H2/b3-1-,4-2-/t40-,41-,48-,49+,50+,51+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet

Bioorg Med Chem Lett 6: 273-278 (1996)


Article DOI: 10.1016/0960-894X(96)00004-2
BindingDB Entry DOI: 10.7270/Q2PG1RR0
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50288606
PNG
((Z)-6-[(2S,4S,5R)-2-(4-Cyano-phenyl)-4-(2-hydroxy-...)
Show SMILES Oc1ccccc1[C@H]1O[C@H](OC[C@H]1C\C=C/CCC(=O)OCCOC(=O)CC\C=C/C[C@@H]1CO[C@@H](O[C@@H]1c1cccnc1)c1ccc(cc1)C#N)c1ccc(cc1)C#N
Show InChI InChI=1S/C47H47N3O9/c48-28-33-17-21-35(22-18-33)46-56-31-38(44(58-46)37-12-9-25-50-30-37)10-3-1-5-15-42(52)54-26-27-55-43(53)16-6-2-4-11-39-32-57-47(36-23-19-34(29-49)20-24-36)59-45(39)40-13-7-8-14-41(40)51/h1-4,7-9,12-14,17-25,30,38-39,44-47,51H,5-6,10-11,15-16,26-27,31-32H2/b3-1-,4-2-/t38-,39-,44-,45+,46+,47+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet

Bioorg Med Chem Lett 6: 273-278 (1996)


Article DOI: 10.1016/0960-894X(96)00004-2
BindingDB Entry DOI: 10.7270/Q2PG1RR0
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50288604
PNG
((Z)-6-[(2S,4S,5R)-2-(4-Cyano-phenyl)-4-pyridin-3-y...)
Show SMILES Oc1ccccc1[C@H]1O[C@H](OC[C@H]1C\C=C/CCC(=O)Oc1ccccc1OC(=O)CC\C=C/C[C@@H]1CO[C@@H](O[C@@H]1c1cccnc1)c1ccc(cc1)C#N)c1ccc(cc1)C#N
Show InChI InChI=1S/C51H47N3O9/c52-30-35-21-25-37(26-22-35)50-58-33-40(48(62-50)39-14-11-29-54-32-39)12-3-1-5-19-46(56)60-44-17-9-10-18-45(44)61-47(57)20-6-2-4-13-41-34-59-51(38-27-23-36(31-53)24-28-38)63-49(41)42-15-7-8-16-43(42)55/h1-4,7-11,14-18,21-29,32,40-41,48-51,55H,5-6,12-13,19-20,33-34H2/b3-1-,4-2-/t40-,41-,48-,49+,50+,51+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet

Bioorg Med Chem Lett 6: 273-278 (1996)


Article DOI: 10.1016/0960-894X(96)00004-2
BindingDB Entry DOI: 10.7270/Q2PG1RR0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%