Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 344.3 BDBM50035275

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

Found 5 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)	BDBM50035275 (5-((3,4,5-trimethoxyphenylamino)methyl)-7H-pyrrolo...) Show SMILES COc1cc(NCc2c[nH]c3nc(N)nc(N)c23)cc(OC)c1OC Show InChI InChI=1S/C16H20N6O3/c1-23-10-4-9(5-11(24-2)13(10)25-3)19-6-8-7-20-15-12(8)14(17)21-16(18)22-15/h4-5,7,19H,6H2,1-3H3,(H5,17,18,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay				Bioorg Med Chem 18: 1684-701 (2010) Article DOI: 10.1016/j.bmc.2009.12.066 BindingDB Entry DOI: 10.7270/Q2668D9K
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM50035275 (5-((3,4,5-trimethoxyphenylamino)methyl)-7H-pyrrolo...) Show SMILES COc1cc(NCc2c[nH]c3nc(N)nc(N)c23)cc(OC)c1OC Show InChI InChI=1S/C16H20N6O3/c1-23-10-4-9(5-11(24-2)13(10)25-3)19-6-8-7-20-15-12(8)14(17)21-16(18)22-15/h4-5,7,19H,6H2,1-3H3,(H5,17,18,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	8.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Toxoplasma gondii (tc) Dihydrofolate reductase				J Med Chem 38: 2158-65 (1995) BindingDB Entry DOI: 10.7270/Q2DB80V1
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Pneumocystis carinii)	BDBM50035275 (5-((3,4,5-trimethoxyphenylamino)methyl)-7H-pyrrolo...) Show SMILES COc1cc(NCc2c[nH]c3nc(N)nc(N)c23)cc(OC)c1OC Show InChI InChI=1S/C16H20N6O3/c1-23-10-4-9(5-11(24-2)13(10)25-3)19-6-8-7-20-15-12(8)14(17)21-16(18)22-15/h4-5,7,19H,6H2,1-3H3,(H5,17,18,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Pneumocystis carinii (pc) Dihydrofolate reductase				J Med Chem 38: 2158-65 (1995) BindingDB Entry DOI: 10.7270/Q2DB80V1
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50035275 (5-((3,4,5-trimethoxyphenylamino)methyl)-7H-pyrrolo...) Show SMILES COc1cc(NCc2c[nH]c3nc(N)nc(N)c23)cc(OC)c1OC Show InChI InChI=1S/C16H20N6O3/c1-23-10-4-9(5-11(24-2)13(10)25-3)19-6-8-7-20-15-12(8)14(17)21-16(18)22-15/h4-5,7,19H,6H2,1-3H3,(H5,17,18,20,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5.63E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of rat liver Dihydrofolate reductase				J Med Chem 38: 2158-65 (1995) BindingDB Entry DOI: 10.7270/Q2DB80V1
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50035275 (5-((3,4,5-trimethoxyphenylamino)methyl)-7H-pyrrolo...) Show SMILES COc1cc(NCc2c[nH]c3nc(N)nc(N)c23)cc(OC)c1OC Show InChI InChI=1S/C16H20N6O3/c1-23-10-4-9(5-11(24-2)13(10)25-3)19-6-8-7-20-15-12(8)14(17)21-16(18)22-15/h4-5,7,19H,6H2,1-3H3,(H5,17,18,20,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.63E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of rat liver DHFR by spectrophotometric assay				Bioorg Med Chem 18: 1684-701 (2010) Article DOI: 10.1016/j.bmc.2009.12.066 BindingDB Entry DOI: 10.7270/Q2668D9K
					More data for this Ligand-Target Pair