Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50043676   

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
Polyunsaturated fatty acid 5-lipoxygenase (Homo sapiens (Human))	BDBM50444531 (CHEMBL3099680) Show SMILES Oc1ccc(Nc2nc(cs2)-c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1 |TLB:21:22:25.20.19:26,THB:21:20:27.22.23:26,19:20:23:27.18.26,19:18:23:21.25.20,16:18:23:21.25.20| Show InChI InChI=1S/C26H27N3O2S/c30-22-7-5-21(6-8-22)28-25-29-23(15-32-25)19-1-3-20(4-2-19)27-24(31)26-12-16-9-17(13-26)11-18(10-16)14-26/h1-8,15-18,30H,9-14H2,(H,27,31)(H,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant 5-lipoxygenase (unknown origin) expressed in Escherichia coli BL21(DE3) using arachidonic acid as substrate incubated for 1...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50444531 (CHEMBL3099680) Show SMILES Oc1ccc(Nc2nc(cs2)-c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1 |TLB:21:22:25.20.19:26,THB:21:20:27.22.23:26,19:20:23:27.18.26,19:18:23:21.25.20,16:18:23:21.25.20| Show InChI InChI=1S/C26H27N3O2S/c30-22-7-5-21(6-8-22)28-25-29-23(15-32-25)19-1-3-20(4-2-19)27-24(31)26-12-16-9-17(13-26)11-18(10-16)14-26/h1-8,15-18,30H,9-14H2,(H,27,31)(H,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured ...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50444538 (CHEMBL1313977) Show SMILES O=C(NCCOc1ccccc1)C1CCCCC1 Show InChI InChI=1S/C15H21NO2/c17-15(13-7-3-1-4-8-13)16-11-12-18-14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H,16,17)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured ...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Homo sapiens (Human))	BDBM50444532 (CHEMBL3099679) Show SMILES c1coc(c1)-c1nc2ccccc2o1 Show InChI InChI=1S/C11H7NO2/c1-2-5-9-8(4-1)12-11(14-9)10-6-3-7-13-10/h1-7H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant 5-lipoxygenase (unknown origin) expressed in Escherichia coli BL21(DE3) using arachidonic acid as substrate incubated for 1...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Homo sapiens (Human))	BDBM50444534 (CHEMBL3099594) Show SMILES [O-][N+](=O)c1ccc(s1)-c1ncc2ccccn12 Show InChI InChI=1S/C11H7N3O2S/c15-14(16)10-5-4-9(17-10)11-12-7-8-3-1-2-6-13(8)11/h1-7H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant 5-lipoxygenase (unknown origin) expressed in Escherichia coli BL21(DE3) using arachidonic acid as substrate incubated for 1...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50444537 (CHEMBL3099590) Show SMILES Nc1ccc2nc([nH]c2c1)-c1ccco1 Show InChI InChI=1S/C11H9N3O/c12-7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-15-10/h1-6H,12H2,(H,13,14)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured ...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Homo sapiens (Human))	BDBM50444535 (CHEMBL3099592) Show SMILES Oc1ccc(CC2=C(N=O)C3CCN2CC3)cc1 |c:6,(60.33,-4.83,;58.78,-4.86,;58.04,-6.21,;56.5,-6.24,;55.71,-4.92,;54.16,-4.95,;53.37,-3.63,;51.83,-3.65,;51.08,-5,;51.88,-6.32,;51.04,-2.34,;51.78,-.99,;53.32,-.95,;54.11,-2.28,;53.18,-1.54,;51.77,-1.54,;56.44,-3.57,;57.98,-3.54,)| Show InChI InChI=1S/C14H16N2O2/c17-12-3-1-10(2-4-12)9-13-14(15-18)11-5-7-16(13)8-6-11/h1-4,11,17H,5-9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant 5-lipoxygenase (unknown origin) expressed in Escherichia coli BL21(DE3) using arachidonic acid as substrate incubated for 1...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50444539 (CHEMBL3099593) Show SMILES CCCCNC(=O)Nc1ccc(cn1)C(N)=O Show InChI InChI=1S/C11H16N4O2/c1-2-3-6-13-11(17)15-9-5-4-8(7-14-9)10(12)16/h4-5,7H,2-3,6H2,1H3,(H2,12,16)(H2,13,14,15,17)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured ...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Homo sapiens (Human))	BDBM50444537 (CHEMBL3099590) Show SMILES Nc1ccc2nc([nH]c2c1)-c1ccco1 Show InChI InChI=1S/C11H9N3O/c12-7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-15-10/h1-6H,12H2,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant 5-lipoxygenase (unknown origin) expressed in Escherichia coli BL21(DE3) using arachidonic acid as substrate incubated for 1...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50444540 (CHEMBL1594316) Show SMILES COc1ccc(cc1)-c1cn2ccccc2n1 Show InChI InChI=1S/C14H12N2O/c1-17-12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured ...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Homo sapiens (Human))	BDBM50444533 (CHEMBL3099678) Show SMILES COC(=O)Nc1nc(c(C)s1)-c1ccccc1 Show InChI InChI=1S/C12H12N2O2S/c1-8-10(9-6-4-3-5-7-9)13-11(17-8)14-12(15)16-2/h3-7H,1-2H3,(H,13,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant 5-lipoxygenase (unknown origin) expressed in Escherichia coli BL21(DE3) using arachidonic acid as substrate incubated for 1...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50444536 (CHEMBL3099591) Show SMILES COc1ccc2c(c1)oc(cc2=O)C(F)(F)F Show InChI InChI=1S/C11H7F3O3/c1-16-6-2-3-7-8(15)5-10(11(12,13)14)17-9(7)4-6/h2-5H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured ...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50078827 (2-(pyridin-3-yl)-1H-benzo[d]imidazole | 2-Pyridin-...) Show SMILES c1ccc2[nH]c(nc2c1)-c1cccnc1 Show InChI InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured ...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50444535 (CHEMBL3099592) Show SMILES Oc1ccc(CC2=C(N=O)C3CCN2CC3)cc1 |c:6,(60.33,-4.83,;58.78,-4.86,;58.04,-6.21,;56.5,-6.24,;55.71,-4.92,;54.16,-4.95,;53.37,-3.63,;51.83,-3.65,;51.08,-5,;51.88,-6.32,;51.04,-2.34,;51.78,-.99,;53.32,-.95,;54.11,-2.28,;53.18,-1.54,;51.77,-1.54,;56.44,-3.57,;57.98,-3.54,)| Show InChI InChI=1S/C14H16N2O2/c17-12-3-1-10(2-4-12)9-13-14(15-18)11-5-7-16(13)8-6-11/h1-4,11,17H,5-9H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured ...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50444532 (CHEMBL3099679) Show SMILES c1coc(c1)-c1nc2ccccc2o1 Show InChI InChI=1S/C11H7NO2/c1-2-5-9-8(4-1)12-11(14-9)10-6-3-7-13-10/h1-7H	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured ...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50180740 (2-(furan-2-yl)-1H-benzo[d]imidazole | CHEMBL201094...) Show SMILES c1coc(c1)-c1nc2ccccc2[nH]1 Show InChI InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.07E+5	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured ...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Homo sapiens (Human))	BDBM50444536 (CHEMBL3099591) Show SMILES COc1ccc2c(c1)oc(cc2=O)C(F)(F)F Show InChI InChI=1S/C11H7F3O3/c1-16-6-2-3-7-8(15)5-10(11(12,13)14)17-9(7)4-6/h2-5H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.37E+5	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant 5-lipoxygenase (unknown origin) expressed in Escherichia coli BL21(DE3) using arachidonic acid as substrate incubated for 1...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50444533 (CHEMBL3099678) Show SMILES COC(=O)Nc1nc(c(C)s1)-c1ccccc1 Show InChI InChI=1S/C12H12N2O2S/c1-8-10(9-6-4-3-5-7-9)13-11(17-8)14-12(15)16-2/h3-7H,1-2H3,(H,13,14,15)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.79E+5	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured ...				ACS Med Chem Lett 4: 1169-72 (2013) Article DOI: 10.1021/ml4002562 BindingDB Entry DOI: 10.7270/Q228092M
					More data for this Ligand-Target Pair