Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50001759   

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
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50006906 (2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...) Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50017876 (2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...) Show SMILES CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C23H25N5O6/c1-2-28(12-13-3-8-17-16(11-13)21(32)27-23(24)26-17)15-6-4-14(5-7-15)20(31)25-18(22(33)34)9-10-19(29)30/h3-8,11,18H,2,9-10,12H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H3,24,26,27,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50006907 (2-{4-[(4-Oxo-3,4-dihydro-quinazolin-6-ylmethyl)-am...) Show SMILES OC(=O)CCC(NC(=O)c1ccc(NCc2ccc3nc[nH]c(=O)c3c2)cc1)C(O)=O Show InChI InChI=1S/C21H20N4O6/c26-18(27)8-7-17(21(30)31)25-19(28)13-2-4-14(5-3-13)22-10-12-1-6-16-15(9-12)20(29)24-11-23-16/h1-6,9,11,17,22H,7-8,10H2,(H,25,28)(H,26,27)(H,30,31)(H,23,24,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50017875 (2-{4-[Ethyl-(4-oxo-3,4-dihydro-quinazolin-6-ylmeth...) Show SMILES CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C23H24N4O6/c1-2-27(12-14-3-8-18-17(11-14)22(31)25-13-24-18)16-6-4-15(5-7-16)21(30)26-19(23(32)33)9-10-20(28)29/h3-8,11,13,19H,2,9-10,12H2,1H3,(H,26,30)(H,28,29)(H,32,33)(H,24,25,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50008294 (2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase(DHFR) enzyme.				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50011243 (2-{4-[(4-Hydroxy-quinazolin-6-ylmethyl)-prop-2-yny...) Show SMILES OC(=O)CCC(NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O Show InChI InChI=1S/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.25E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50008294 (2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50017876 (2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...) Show SMILES CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C23H25N5O6/c1-2-28(12-13-3-8-17-16(11-13)21(32)27-23(24)26-17)15-6-4-14(5-7-15)20(31)25-18(22(33)34)9-10-19(29)30/h3-8,11,18H,2,9-10,12H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H3,24,26,27,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50011243 (2-{4-[(4-Hydroxy-quinazolin-6-ylmethyl)-prop-2-yny...) Show SMILES OC(=O)CCC(NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O Show InChI InChI=1S/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50017873 (2-{4-[Allyl-(2-amino-4-oxo-3,4-dihydro-quinazolin-...) Show SMILES Nc1nc2ccc(CN(CC=C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H25N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h2-8,12,19H,1,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50017872 (2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-me...) Show SMILES CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H23N5O6/c1-27(11-12-2-7-16-15(10-12)20(31)26-22(23)25-16)14-5-3-13(4-6-14)19(30)24-17(21(32)33)8-9-18(28)29/h2-7,10,17H,8-9,11H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,23,25,26,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50017875 (2-{4-[Ethyl-(4-oxo-3,4-dihydro-quinazolin-6-ylmeth...) Show SMILES CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C23H24N4O6/c1-2-27(12-14-3-8-18-17(11-14)22(31)25-13-24-18)16-6-4-15(5-7-16)21(30)26-19(23(32)33)9-10-20(28)29/h3-8,11,13,19H,2,9-10,12H2,1H3,(H,26,30)(H,28,29)(H,32,33)(H,24,25,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	520	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50017877 (2-{4-[Methyl-(4-oxo-3,4-dihydro-quinazolin-6-ylmet...) Show SMILES CN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H22N4O6/c1-26(11-13-2-7-17-16(10-13)21(30)24-12-23-17)15-5-3-14(4-6-15)20(29)25-18(22(31)32)8-9-19(27)28/h2-7,10,12,18H,8-9,11H2,1H3,(H,25,29)(H,27,28)(H,31,32)(H,23,24,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.06E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50017874 (2-{4-[Allyl-(4-oxo-3,4-dihydro-quinazolin-6-ylmeth...) Show SMILES OC(=O)CCC(NC(=O)c1ccc(cc1)N(CC=C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O Show InChI InChI=1S/C24H24N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h2-8,12,14,20H,1,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.12E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50006906 (2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...) Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.44E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 uM				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50006907 (2-{4-[(4-Oxo-3,4-dihydro-quinazolin-6-ylmethyl)-am...) Show SMILES OC(=O)CCC(NC(=O)c1ccc(NCc2ccc3nc[nH]c(=O)c3c2)cc1)C(O)=O Show InChI InChI=1S/C21H20N4O6/c26-18(27)8-7-17(21(30)31)25-19(28)13-2-4-14(5-3-13)22-10-12-1-6-16-15(9-12)20(29)24-11-23-16/h1-6,9,11,17,22H,7-8,10H2,(H,25,28)(H,26,27)(H,30,31)(H,23,24,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.27E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair