Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 284.3 BDBM20683

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this display   

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 (Homo sapiens (Human))	BDBM20683 (2-amino-5-[(4-methoxyphenyl)methyl]-6-methyl-3H,4H...) Show SMILES COc1ccc(Cn2c(C)cc3nc(N)[nH]c(=O)c23)cc1 Show InChI InChI=1S/C15H16N4O2/c1-9-7-12-13(14(20)18-15(16)17-12)19(9)8-10-3-5-11(21-2)6-4-10/h3-7H,8H2,1-2H3,(H3,16,17,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	7.4	30
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM20683 (2-amino-5-[(4-methoxyphenyl)methyl]-6-methyl-3H,4H...) Show SMILES COc1ccc(Cn2c(C)cc3nc(N)[nH]c(=O)c23)cc1 Show InChI InChI=1S/C15H16N4O2/c1-9-7-12-13(14(20)18-15(16)17-12)19(9)8-10-3-5-11(21-2)6-4-10/h3-7H,8H2,1-2H3,(H3,16,17,18,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM20683 (2-amino-5-[(4-methoxyphenyl)methyl]-6-methyl-3H,4H...) Show SMILES COc1ccc(Cn2c(C)cc3nc(N)[nH]c(=O)c23)cc1 Show InChI InChI=1S/C15H16N4O2/c1-9-7-12-13(14(20)18-15(16)17-12)19(9)8-10-3-5-11(21-2)6-4-10/h3-7H,8H2,1-2H3,(H3,16,17,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	7.4	30
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM20683 (2-amino-5-[(4-methoxyphenyl)methyl]-6-methyl-3H,4H...) Show SMILES COc1ccc(Cn2c(C)cc3nc(N)[nH]c(=O)c23)cc1 Show InChI InChI=1S/C15H16N4O2/c1-9-7-12-13(14(20)18-15(16)17-12)19(9)8-10-3-5-11(21-2)6-4-10/h3-7H,8H2,1-2H3,(H3,16,17,18,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM20683 (2-amino-5-[(4-methoxyphenyl)methyl]-6-methyl-3H,4H...) Show SMILES COc1ccc(Cn2c(C)cc3nc(N)[nH]c(=O)c23)cc1 Show InChI InChI=1S/C15H16N4O2/c1-9-7-12-13(14(20)18-15(16)17-12)19(9)8-10-3-5-11(21-2)6-4-10/h3-7H,8H2,1-2H3,(H3,16,17,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM20683 (2-amino-5-[(4-methoxyphenyl)methyl]-6-methyl-3H,4H...) Show SMILES COc1ccc(Cn2c(C)cc3nc(N)[nH]c(=O)c23)cc1 Show InChI InChI=1S/C15H16N4O2/c1-9-7-12-13(14(20)18-15(16)17-12)19(9)8-10-3-5-11(21-2)6-4-10/h3-7H,8H2,1-2H3,(H3,16,17,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair