Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 349.4 BDBM50262806

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
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM50262806 (-Diamino-5-isopropyl-6-(2'-naphthylsulfanyl)-7H-py...) Show SMILES CC(C)c1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 Show InChI InChI=1S/C19H19N5S/c1-10(2)14-15-16(20)22-19(21)24-17(15)23-18(14)25-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3,(H5,20,21,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Toxoplasma gondii dihydrofolate reductase				J Med Chem 51: 4589-600 (2008) Article DOI: 10.1021/jm800244v BindingDB Entry DOI: 10.7270/Q2ZW1MTV
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50262806 (-Diamino-5-isopropyl-6-(2'-naphthylsulfanyl)-7H-py...) Show SMILES CC(C)c1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 Show InChI InChI=1S/C19H19N5S/c1-10(2)14-15-16(20)22-19(21)24-17(15)23-18(14)25-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3,(H5,20,21,22,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofactor				J Med Chem 51: 4589-600 (2008) Article DOI: 10.1021/jm800244v BindingDB Entry DOI: 10.7270/Q2ZW1MTV
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM50262806 (-Diamino-5-isopropyl-6-(2'-naphthylsulfanyl)-7H-py...) Show SMILES CC(C)c1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 Show InChI InChI=1S/C19H19N5S/c1-10(2)14-15-16(20)22-19(21)24-17(15)23-18(14)25-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3,(H5,20,21,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Toxoplasma gondii thymidylate synthase				J Med Chem 51: 4589-600 (2008) Article DOI: 10.1021/jm800244v BindingDB Entry DOI: 10.7270/Q2ZW1MTV
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50262806 (-Diamino-5-isopropyl-6-(2'-naphthylsulfanyl)-7H-py...) Show SMILES CC(C)c1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 Show InChI InChI=1S/C19H19N5S/c1-10(2)14-15-16(20)22-19(21)24-17(15)23-18(14)25-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3,(H5,20,21,22,23,24)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli thymidylate synthase				J Med Chem 51: 4589-600 (2008) Article DOI: 10.1021/jm800244v BindingDB Entry DOI: 10.7270/Q2ZW1MTV
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50262806 (-Diamino-5-isopropyl-6-(2'-naphthylsulfanyl)-7H-py...) Show SMILES CC(C)c1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 Show InChI InChI=1S/C19H19N5S/c1-10(2)14-15-16(20)22-19(21)24-17(15)23-18(14)25-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3,(H5,20,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase				J Med Chem 51: 4589-600 (2008) Article DOI: 10.1021/jm800244v BindingDB Entry DOI: 10.7270/Q2ZW1MTV
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50262806 (-Diamino-5-isopropyl-6-(2'-naphthylsulfanyl)-7H-py...) Show SMILES CC(C)c1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 Show InChI InChI=1S/C19H19N5S/c1-10(2)14-15-16(20)22-19(21)24-17(15)23-18(14)25-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3,(H5,20,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of human dihydrofolate reductase				J Med Chem 51: 4589-600 (2008) Article DOI: 10.1021/jm800244v BindingDB Entry DOI: 10.7270/Q2ZW1MTV
					More data for this Ligand-Target Pair