BDBM50461737 CHEMBL4227977

SMILES: COc1cccc(Sc2c(C)c3c(N)nc(N)nc3n2C)c1

InChI Key: InChIKey=MYBSYTVJQVSHCK-UHFFFAOYSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50461737   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
DHFR (Pneumocystis jirovecii)	BDBM50461737 (CHEMBL4227977 | US11001595, Compound 7 | US1111125...) Show SMILES COc1cccc(Sc2c(C)c3c(N)nc(N)nc3n2C)c1 Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-6-4-5-9(7-10)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	160	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 (Homo sapiens (Human))	BDBM50461737 (CHEMBL4227977 | US11001595, Compound 7 | US1111125...) Show SMILES COc1cccc(Sc2c(C)c3c(N)nc(N)nc3n2C)c1 Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-6-4-5-9(7-10)21-3/h4-7H,1-3H3,(H4,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50461737 (CHEMBL4227977 | US11001595, Compound 7 | US1111125...) Show SMILES COc1cccc(Sc2c(C)c3c(N)nc(N)nc3n2C)c1 Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-6-4-5-9(7-10)21-3/h4-7H,1-3H3,(H4,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.90E+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)
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50461737 (CHEMBL4227977 | US11001595, Compound 7 | US1111125...) Show SMILES COc1cccc(Sc2c(C)c3c(N)nc(N)nc3n2C)c1 Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-6-4-5-9(7-10)21-3/h4-7H,1-3H3,(H4,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Human pneumocystis pneumonia agent)	BDBM50461737 (CHEMBL4227977 | US11001595, Compound 7 | US1111125...) Show SMILES COc1cccc(Sc2c(C)c3c(N)nc(N)nc3n2C)c1 Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-6-4-5-9(7-10)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	160	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)
					More data for this Ligand-Target Pair
DHFR (Pneumocystis jirovecii)	BDBM50461737 (CHEMBL4227977 | US11001595, Compound 7 | US1111125...) Show SMILES COc1cccc(Sc2c(C)c3c(N)nc(N)nc3n2C)c1 Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-6-4-5-9(7-10)21-3/h4-7H,1-3H3,(H4,16,17,18,19)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair