Compile Data Set for Download or QSAR

Found 10 hits of ic50 for monomerid = 50012244   

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
Thymidylate synthase (Mus musculus)	BDBM50012244 (2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharma Curated by ChEMBL					Assay Description In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells				J Med Chem 39: 695-704 (1996) Article DOI: 10.1021/jm950645n BindingDB Entry DOI: 10.7270/Q27S7MV1
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50012244 (2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
University of South Alabama Curated by ChEMBL					Assay Description Inhibition of GAR formyltransferase in Lactobacillus casei				J Med Chem 32: 1284-9 (1989) BindingDB Entry DOI: 10.7270/Q2P55MG5
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Homo sapiens (Human))	BDBM50012244 (2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
University of South Alabama Curated by ChEMBL					Assay Description Inhibition of pure human thymidyllate synthase from extract of Manca human lymphoma cells				J Med Chem 32: 1284-9 (1989) BindingDB Entry DOI: 10.7270/Q2P55MG5
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Lactobacillus casei)	BDBM50012244 (2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
University of South Alabama Curated by ChEMBL					Assay Description Inhibition of thymidyllate synthase in Lactobacillus casei				J Med Chem 32: 1284-9 (1989) BindingDB Entry DOI: 10.7270/Q2P55MG5
					More data for this Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM50012244 (2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of South Alabama Curated by ChEMBL					Assay Description Inhibition of GAR formyltransferase in Lactobacillus casei				J Med Chem 32: 1284-9 (1989) BindingDB Entry DOI: 10.7270/Q2P55MG5
					More data for this Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM50012244 (2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of South Alabama Curated by ChEMBL					Assay Description Inhibition of thymidyllate synthase in Lactobacillus casei				J Med Chem 32: 1284-9 (1989) BindingDB Entry DOI: 10.7270/Q2P55MG5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50012244 (2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of South Alabama Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase in Lactobacillus casei				J Med Chem 32: 1284-9 (1989) BindingDB Entry DOI: 10.7270/Q2P55MG5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50012244 (2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of South Alabama Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase in Lactobacillus casei				J Med Chem 32: 1284-9 (1989) BindingDB Entry DOI: 10.7270/Q2P55MG5
					More data for this Ligand-Target Pair
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM50012244 (2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of South Alabama Curated by ChEMBL					Assay Description Inhibition of AICAR formyltransferase from extract of Manca human lymphoma cells				J Med Chem 32: 1284-9 (1989) BindingDB Entry DOI: 10.7270/Q2P55MG5
					More data for this Ligand-Target Pair
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM50012244 (2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of South Alabama Curated by ChEMBL					Assay Description Inhibition of AICAR formyltransferase from extract of Manca human lymphoma cells				J Med Chem 32: 1284-9 (1989) BindingDB Entry DOI: 10.7270/Q2P55MG5
					More data for this Ligand-Target Pair