BDBM50351187 CHEMBL1818114

SMILES: COc1ccc(cc1OC)-c1cc2nc(N)nc(N)c2cc1C

InChI Key: InChIKey=UGJMRAQTQALEME-UHFFFAOYSA-N

Data: 2 KI

PDB links: 1 PDB ID matches this monomer.

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 2 hits for monomerid = 50351187   

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 (DHFR) (Staphylococcus aureus)	BDBM50351187 (CHEMBL1818114) Show SMILES COc1ccc(cc1OC)-c1cc2nc(N)nc(N)c2cc1C Show InChI InChI=1S/C17H18N4O2/c1-9-6-12-13(20-17(19)21-16(12)18)8-11(9)10-4-5-14(22-2)15(7-10)23-3/h4-8H,1-3H3,(H4,18,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, San Diego, CA 92121, United States. Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...				Bioorg Med Chem Lett 21: 5171-6 (2011) Article DOI: 10.1016/j.bmcl.2011.07.059 BindingDB Entry DOI: 10.7270/Q27H1JZH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50351187 (CHEMBL1818114) Show SMILES COc1ccc(cc1OC)-c1cc2nc(N)nc(N)c2cc1C Show InChI InChI=1S/C17H18N4O2/c1-9-6-12-13(20-17(19)21-16(12)18)8-11(9)10-4-5-14(22-2)15(7-10)23-3/h4-8H,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 MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	12.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, San Diego, CA 92121, United States. Curated by ChEMBL					Assay Description Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...				Bioorg Med Chem Lett 21: 5171-6 (2011) Article DOI: 10.1016/j.bmcl.2011.07.059 BindingDB Entry DOI: 10.7270/Q27H1JZH
					More data for this Ligand-Target Pair