Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 270.3 BDBM50531779

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

Found 12 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 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50531779 (CHEMBL4553229 | US11530198, Example 4) Show SMILES Nc1ncc(N2CCN(CC2)c2ccccc2)c(N)n1 Show InChI InChI=1S/C14H18N6/c15-13-12(10-17-14(16)18-13)20-8-6-19(7-9-20)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H4,15,16,17,18)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.91	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description TBD				Citation and Details BindingDB Entry DOI: 10.7270/Q2BR8X0H
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Trypanosoma brucei brucei)	BDBM50531779 (CHEMBL4553229 | US11530198, Example 4) Show SMILES Nc1ncc(N2CCN(CC2)c2ccccc2)c(N)n1 Show InChI InChI=1S/C14H18N6/c15-13-12(10-17-14(16)18-13)20-8-6-19(7-9-20)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H4,15,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	31.6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description TBD				Citation and Details BindingDB Entry DOI: 10.7270/Q2BR8X0H
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Trypanosoma cruzi)	BDBM50531779 (CHEMBL4553229 | US11530198, Example 4) Show SMILES Nc1ncc(N2CCN(CC2)c2ccccc2)c(N)n1 Show InChI InChI=1S/C14H18N6/c15-13-12(10-17-14(16)18-13)20-8-6-19(7-9-20)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H4,15,16,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	91.2	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description TBD				Citation and Details BindingDB Entry DOI: 10.7270/Q2BR8X0H
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM50531779 (CHEMBL4553229 | US11530198, Example 4) Show SMILES Nc1ncc(N2CCN(CC2)c2ccccc2)c(N)n1 Show InChI InChI=1S/C14H18N6/c15-13-12(10-17-14(16)18-13)20-8-6-19(7-9-20)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H4,15,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	209	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description TBD				Citation and Details BindingDB Entry DOI: 10.7270/Q2BR8X0H
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM50531779 (CHEMBL4553229 | US11530198, Example 4) Show SMILES Nc1ncc(N2CCN(CC2)c2ccccc2)c(N)n1 Show InChI InChI=1S/C14H18N6/c15-13-12(10-17-14(16)18-13)20-8-6-19(7-9-20)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H4,15,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	209	n/a	n/a	n/a	n/a	n/a	n/a
Vyera Pharmaceuticals, LLC Curated by ChEMBL					Assay Description Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...				J Med Chem 62: 1562-1576 (2019) Article DOI: 10.1021/acs.jmedchem.8b01754 BindingDB Entry DOI: 10.7270/Q2T43XJX
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50531779 (CHEMBL4553229 | US11530198, Example 4) Show SMILES Nc1ncc(N2CCN(CC2)c2ccccc2)c(N)n1 Show InChI InChI=1S/C14H18N6/c15-13-12(10-17-14(16)18-13)20-8-6-19(7-9-20)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H4,15,16,17,18)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	501	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description TBD				Citation and Details BindingDB Entry DOI: 10.7270/Q2BR8X0H
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50531779 (CHEMBL4553229 | US11530198, Example 4) Show SMILES Nc1ncc(N2CCN(CC2)c2ccccc2)c(N)n1 Show InChI InChI=1S/C14H18N6/c15-13-12(10-17-14(16)18-13)20-8-6-19(7-9-20)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H4,15,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.25E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vyera Pharmaceuticals, LLC Curated by ChEMBL					Assay Description Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and...				J Med Chem 62: 1562-1576 (2019) Article DOI: 10.1021/acs.jmedchem.8b01754 BindingDB Entry DOI: 10.7270/Q2T43XJX
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50531779 (CHEMBL4553229 | US11530198, Example 4) Show SMILES Nc1ncc(N2CCN(CC2)c2ccccc2)c(N)n1 Show InChI InChI=1S/C14H18N6/c15-13-12(10-17-14(16)18-13)20-8-6-19(7-9-20)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H4,15,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description TBD				Citation and Details BindingDB Entry DOI: 10.7270/Q2BR8X0H
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50531779 (CHEMBL4553229 | US11530198, Example 4) Show SMILES Nc1ncc(N2CCN(CC2)c2ccccc2)c(N)n1 Show InChI InChI=1S/C14H18N6/c15-13-12(10-17-14(16)18-13)20-8-6-19(7-9-20)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H4,15,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description TBD				Citation and Details BindingDB Entry DOI: 10.7270/Q2BR8X0H
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50531779 (CHEMBL4553229 | US11530198, Example 4) Show SMILES Nc1ncc(N2CCN(CC2)c2ccccc2)c(N)n1 Show InChI InChI=1S/C14H18N6/c15-13-12(10-17-14(16)18-13)20-8-6-19(7-9-20)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H4,15,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description TBD				Citation and Details BindingDB Entry DOI: 10.7270/Q2BR8X0H
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50531779 (CHEMBL4553229 | US11530198, Example 4) Show SMILES Nc1ncc(N2CCN(CC2)c2ccccc2)c(N)n1 Show InChI InChI=1S/C14H18N6/c15-13-12(10-17-14(16)18-13)20-8-6-19(7-9-20)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H4,15,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description TBD				Citation and Details BindingDB Entry DOI: 10.7270/Q2BR8X0H
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50531779 (CHEMBL4553229 | US11530198, Example 4) Show SMILES Nc1ncc(N2CCN(CC2)c2ccccc2)c(N)n1 Show InChI InChI=1S/C14H18N6/c15-13-12(10-17-14(16)18-13)20-8-6-19(7-9-20)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H4,15,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description TBD				Citation and Details BindingDB Entry DOI: 10.7270/Q2BR8X0H
					More data for this Ligand-Target Pair