Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50000699   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50008790 (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+	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/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				J Med Chem 34: 1790-7 (1991) BindingDB Entry DOI: 10.7270/Q2BR8R47
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50008798 (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 |THB:8:9:14:12.11| 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	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid				J Med Chem 34: 1790-7 (1991) BindingDB Entry DOI: 10.7270/Q2BR8R47
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM7962 (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)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/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				J Med Chem 34: 1790-7 (1991) BindingDB Entry DOI: 10.7270/Q2BR8R47
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50008794 (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 |THB:7:8:13:11.10| 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	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid				J Med Chem 34: 1790-7 (1991) BindingDB Entry DOI: 10.7270/Q2BR8R47
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50008800 (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 |THB:8:9:14:12.11| 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	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid				J Med Chem 34: 1790-7 (1991) BindingDB Entry DOI: 10.7270/Q2BR8R47
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50008797 (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 |THB:8:9:14:12.11| 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	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid				J Med Chem 34: 1790-7 (1991) BindingDB Entry DOI: 10.7270/Q2BR8R47
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50008801 (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 |THB:8:9:14:12.11| 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	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid				J Med Chem 34: 1790-7 (1991) BindingDB Entry DOI: 10.7270/Q2BR8R47
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50008793 (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 |THB:7:8:13:11.10| 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	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid				J Med Chem 34: 1790-7 (1991) BindingDB Entry DOI: 10.7270/Q2BR8R47
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50008792 (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 |TLB:30:9:14:11.12,THB:8:9:14:11.12,16:15:14:11.12| 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	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid				J Med Chem 34: 1790-7 (1991) BindingDB Entry DOI: 10.7270/Q2BR8R47
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50008795 (7-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-heptano...) Show SMILES OC(=O)CCCCCC[C@@H]1C2CCC(C2)C1c1cccnc1 |THB:8:9:14:12.11| 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	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid				J Med Chem 34: 1790-7 (1991) BindingDB Entry DOI: 10.7270/Q2BR8R47
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50008796 (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 |THB:9:10:15:13.12| 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	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	165	n/a	n/a	n/a	n/a	n/a	n/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				J Med Chem 34: 1790-7 (1991) BindingDB Entry DOI: 10.7270/Q2BR8R47
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50008799 (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 |TLB:27:8:13:10.11,THB:7:8:13:10.11,15:14:13:10.11| 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	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid				J Med Chem 34: 1790-7 (1991) BindingDB Entry DOI: 10.7270/Q2BR8R47
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50008803 (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 |THB:8:9:14:12.11| 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	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>500	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid				J Med Chem 34: 1790-7 (1991) BindingDB Entry DOI: 10.7270/Q2BR8R47
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50008802 (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 |TLB:27:15:14:12.11,THB:8:9:14:12.11,16:15:14:12.11| 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	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	790	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid				J Med Chem 34: 1790-7 (1991) BindingDB Entry DOI: 10.7270/Q2BR8R47
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50008791 (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 |THB:8:9:14:12.11| 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	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid				J Med Chem 34: 1790-7 (1991) BindingDB Entry DOI: 10.7270/Q2BR8R47
					More data for this Ligand-Target Pair