BDBM50128530 5-(6,7-Dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-ylmethyl)-pyrimidine-2,4-diamine::CHEMBL74781

SMILES: COc1cc2CCN(Cc3cnc(N)nc3N)C(C)c2cc1OC

InChI Key: InChIKey=CUCBSCJBDZZPNK-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 4 hits for monomerid = 50128530   

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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50128530 (5-(6,7-Dimethoxy-1-methyl-3,4-dihydro-1H-isoquinol...) Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)C(C)c2cc1OC Show InChI InChI=1S/C17H23N5O2/c1-10-13-7-15(24-3)14(23-2)6-11(13)4-5-22(10)9-12-8-20-17(19)21-16(12)18/h6-8,10H,4-5,9H2,1-3H3,(H4,18,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Antibacterial activity of the compound against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619				J Med Chem 46: 2304-12 (2003) Article DOI: 10.1021/jm020495y BindingDB Entry DOI: 10.7270/Q2J38RXV
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50128530 (5-(6,7-Dimethoxy-1-methyl-3,4-dihydro-1H-isoquinol...) Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)C(C)c2cc1OC Show InChI InChI=1S/C17H23N5O2/c1-10-13-7-15(24-3)14(23-2)6-11(13)4-5-22(10)9-12-8-20-17(19)21-16(12)18/h6-8,10H,4-5,9H2,1-3H3,(H4,18,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619				J Med Chem 46: 2304-12 (2003) Article DOI: 10.1021/jm020495y BindingDB Entry DOI: 10.7270/Q2J38RXV
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus (strain MW2))	BDBM50128530 (5-(6,7-Dimethoxy-1-methyl-3,4-dihydro-1H-isoquinol...) Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)C(C)c2cc1OC Show InChI InChI=1S/C17H23N5O2/c1-10-13-7-15(24-3)14(23-2)6-11(13)4-5-22(10)9-12-8-20-17(19)21-16(12)18/h6-8,10H,4-5,9H2,1-3H3,(H4,18,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696				J Med Chem 46: 2304-12 (2003) Article DOI: 10.1021/jm020495y BindingDB Entry DOI: 10.7270/Q2J38RXV
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50128530 (5-(6,7-Dimethoxy-1-methyl-3,4-dihydro-1H-isoquinol...) Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)C(C)c2cc1OC Show InChI InChI=1S/C17H23N5O2/c1-10-13-7-15(24-3)14(23-2)6-11(13)4-5-22(10)9-12-8-20-17(19)21-16(12)18/h6-8,10H,4-5,9H2,1-3H3,(H4,18,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	670	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1				J Med Chem 46: 2304-12 (2003) Article DOI: 10.1021/jm020495y BindingDB Entry DOI: 10.7270/Q2J38RXV
					More data for this Ligand-Target Pair