Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50007729   

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 lipoxygenase ALOX15B (Rattus norvegicus)	BDBM50512138 (CHEMBL4550585) Show SMILES Clc1ccc(cc1)-n1cc(nn1)-c1ccccc1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C18H13ClN6O4S/c19-11-5-7-12(8-6-11)25-10-15(22-24-25)13-3-1-2-4-14(13)23-30(28,29)16-9-20-18(27)21-17(16)26/h1-10,23H,(H2,20,21,26,27)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
China Medical University Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method				Eur J Med Chem 171: 282-296 (2019) Article DOI: 10.1016/j.ejmech.2019.03.047 BindingDB Entry DOI: 10.7270/Q2D79FQZ
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B (Rattus norvegicus)	BDBM50512145 (CHEMBL4546953) Show SMILES Clc1ccc(cc1)-n1cc(nn1)-c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1 Show InChI InChI=1S/C18H13ClN6O4S/c19-12-4-6-14(7-5-12)25-10-15(22-24-25)11-2-1-3-13(8-11)23-30(28,29)16-9-20-18(27)21-17(16)26/h1-10,23H,(H2,20,21,26,27)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
China Medical University Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method				Eur J Med Chem 171: 282-296 (2019) Article DOI: 10.1016/j.ejmech.2019.03.047 BindingDB Entry DOI: 10.7270/Q2D79FQZ
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B (Rattus norvegicus)	BDBM50512143 (CHEMBL4587877) Show SMILES Clc1cccc(c1)-n1cc(nn1)-c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1 Show InChI InChI=1S/C18H13ClN6O4S/c19-12-4-2-6-14(8-12)25-10-15(22-24-25)11-3-1-5-13(7-11)23-30(28,29)16-9-20-18(27)21-17(16)26/h1-10,23H,(H2,20,21,26,27)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	560	n/a	n/a	n/a	n/a	n/a	n/a
China Medical University Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method				Eur J Med Chem 171: 282-296 (2019) Article DOI: 10.1016/j.ejmech.2019.03.047 BindingDB Entry DOI: 10.7270/Q2D79FQZ
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B (Rattus norvegicus)	BDBM50512137 (CHEMBL4457367) Show SMILES Clc1cccc(c1)-n1cc(nn1)-c1ccccc1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C18H13ClN6O4S/c19-11-4-3-5-12(8-11)25-10-15(22-24-25)13-6-1-2-7-14(13)23-30(28,29)16-9-20-18(27)21-17(16)26/h1-10,23H,(H2,20,21,26,27)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
China Medical University Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method				Eur J Med Chem 171: 282-296 (2019) Article DOI: 10.1016/j.ejmech.2019.03.047 BindingDB Entry DOI: 10.7270/Q2D79FQZ
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B (Rattus norvegicus)	BDBM50512136 (CHEMBL4460523) Show SMILES Clc1ccc(cc1)-n1cc(nn1)-c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1 Show InChI InChI=1S/C18H13ClN6O4S/c19-12-3-7-14(8-4-12)25-10-15(22-24-25)11-1-5-13(6-2-11)23-30(28,29)16-9-20-18(27)21-17(16)26/h1-10,23H,(H2,20,21,26,27)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	740	n/a	n/a	n/a	n/a	n/a	n/a
China Medical University Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method				Eur J Med Chem 171: 282-296 (2019) Article DOI: 10.1016/j.ejmech.2019.03.047 BindingDB Entry DOI: 10.7270/Q2D79FQZ
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B (Rattus norvegicus)	BDBM50512142 (CHEMBL4543727) Show SMILES Clc1ccccc1-n1cc(nn1)-c1ccccc1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C18H13ClN6O4S/c19-12-6-2-4-8-15(12)25-10-14(22-24-25)11-5-1-3-7-13(11)23-30(28,29)16-9-20-18(27)21-17(16)26/h1-10,23H,(H2,20,21,26,27)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	870	n/a	n/a	n/a	n/a	n/a	n/a
China Medical University Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method				Eur J Med Chem 171: 282-296 (2019) Article DOI: 10.1016/j.ejmech.2019.03.047 BindingDB Entry DOI: 10.7270/Q2D79FQZ
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B (Rattus norvegicus)	BDBM50512139 (CHEMBL4458595) Show SMILES Clc1ccccc1-n1cc(nn1)-c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1 Show InChI InChI=1S/C18H13ClN6O4S/c19-13-6-1-2-7-15(13)25-10-14(22-24-25)11-4-3-5-12(8-11)23-30(28,29)16-9-20-18(27)21-17(16)26/h1-10,23H,(H2,20,21,26,27)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.28E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Medical University Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method				Eur J Med Chem 171: 282-296 (2019) Article DOI: 10.1016/j.ejmech.2019.03.047 BindingDB Entry DOI: 10.7270/Q2D79FQZ
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B (Rattus norvegicus)	BDBM50512146 (CHEMBL4459098) Show SMILES Clc1cccc(c1)-n1cc(nn1)-c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1 Show InChI InChI=1S/C18H13ClN6O4S/c19-12-2-1-3-14(8-12)25-10-15(22-24-25)11-4-6-13(7-5-11)23-30(28,29)16-9-20-18(27)21-17(16)26/h1-10,23H,(H2,20,21,26,27)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.58E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Medical University Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method				Eur J Med Chem 171: 282-296 (2019) Article DOI: 10.1016/j.ejmech.2019.03.047 BindingDB Entry DOI: 10.7270/Q2D79FQZ
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B (Rattus norvegicus)	BDBM50512140 (CHEMBL4591608) Show SMILES Clc1ccccc1-n1cc(nn1)-c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1 Show InChI InChI=1S/C18H13ClN6O4S/c19-13-3-1-2-4-15(13)25-10-14(22-24-25)11-5-7-12(8-6-11)23-30(28,29)16-9-20-18(27)21-17(16)26/h1-10,23H,(H2,20,21,26,27)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.65E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Medical University Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method				Eur J Med Chem 171: 282-296 (2019) Article DOI: 10.1016/j.ejmech.2019.03.047 BindingDB Entry DOI: 10.7270/Q2D79FQZ
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B (Rattus norvegicus)	BDBM50512144 (CHEMBL4463368) Show SMILES Cc1cccc(c1)-n1cc(nn1)-c1ccccc1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C19H16N6O4S/c1-12-5-4-6-13(9-12)25-11-16(22-24-25)14-7-2-3-8-15(14)23-30(28,29)17-10-20-19(27)21-18(17)26/h2-11,23H,1H3,(H2,20,21,26,27)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.97E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Medical University Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method				Eur J Med Chem 171: 282-296 (2019) Article DOI: 10.1016/j.ejmech.2019.03.047 BindingDB Entry DOI: 10.7270/Q2D79FQZ
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B (Rattus norvegicus)	BDBM50512141 (Alimta | CHEBI:63722 | LY-231514 DISODIUM SALT | L...) Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/q;2*+1/p-2/t13-;;/m0../s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.04E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Medical University Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method				Eur J Med Chem 171: 282-296 (2019) Article DOI: 10.1016/j.ejmech.2019.03.047 BindingDB Entry DOI: 10.7270/Q2D79FQZ
					More data for this Ligand-Target Pair