Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate reductase' and Ligand = 'BDBM50461741'   

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
Dihydrofolate reductase (Pneumocystis jirovecii)	BDBM50461741 (CHEMBL4227112 | US11001595, Compound 6 | US1111125...) Show SMILES COc1ccccc1Sc1c(C)c2c(N)nc(N)nc2n1C Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-7-5-4-6-9(10)21-3/h4-7H,1-3H3,(H4,16,17,18,19)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and ...				Bioorg Med Chem 26: 2640-2650 (2018) Article DOI: 10.1016/j.bmc.2018.04.032 BindingDB Entry DOI: 10.7270/Q2QJ7KXF
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Pneumocystis jirovecii)	BDBM50461741 (CHEMBL4227112 | US11001595, Compound 6 | US1111125...) Show SMILES COc1ccccc1Sc1c(C)c2c(N)nc(N)nc2n1C Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-7-5-4-6-9(10)21-3/h4-7H,1-3H3,(H4,16,17,18,19)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Table 7: The inhibitory activities of TMP and TMQ are listed for comparison. While the tested compounds displayed reduced potency against pjDHFR comp...				Citation and Details BindingDB Entry DOI: 10.7270/Q21G0QF8
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Human pneumocystis pneumonia agent)	BDBM50461741 (CHEMBL4227112 | US11001595, Compound 6 | US1111125...) Show SMILES COc1ccccc1Sc1c(C)c2c(N)nc(N)nc2n1C Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-7-5-4-6-9(10)21-3/h4-7H,1-3H3,(H4,16,17,18,19)	MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University of The Holy Spirit US Patent					Assay Description TBD				US Patent US11001595 (2021) BindingDB Entry DOI: 10.7270/Q25M68TQ
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50461741 (CHEMBL4227112 | US11001595, Compound 6 | US1111125...) Show SMILES COc1ccccc1Sc1c(C)c2c(N)nc(N)nc2n1C Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-7-5-4-6-9(10)21-3/h4-7H,1-3H3,(H4,16,17,18,19)	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	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Table 7: The inhibitory activities of TMP and TMQ are listed for comparison. While the tested compounds displayed reduced potency against pjDHFR comp...				Citation and Details BindingDB Entry DOI: 10.7270/Q21G0QF8
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50461741 (CHEMBL4227112 | US11001595, Compound 6 | US1111125...) Show SMILES COc1ccccc1Sc1c(C)c2c(N)nc(N)nc2n1C Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-7-5-4-6-9(10)21-3/h4-7H,1-3H3,(H4,16,17,18,19)	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	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University of The Holy Spirit US Patent					Assay Description TBD				US Patent US11001595 (2021) BindingDB Entry DOI: 10.7270/Q25M68TQ
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50461741 (CHEMBL4227112 | US11001595, Compound 6 | US1111125...) Show SMILES COc1ccccc1Sc1c(C)c2c(N)nc(N)nc2n1C Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-7-5-4-6-9(10)21-3/h4-7H,1-3H3,(H4,16,17,18,19)	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	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH				Bioorg Med Chem 26: 2640-2650 (2018) Article DOI: 10.1016/j.bmc.2018.04.032 BindingDB Entry DOI: 10.7270/Q2QJ7KXF
					More data for this Ligand-Target Pair