BDBM50351173 CHEMBL1818129::US8835445, 40

SMILES: CCOc1ccc(cc1-c1cc2nc(N)nc(N)c2cc1C)C(=O)N(CC)CC

InChI Key: InChIKey=FGWXTZGZPLKOKM-UHFFFAOYSA-N

Data: 4 KI

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 = 50351173   

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 (Staphylococcus aureus)	BDBM50351173 (CHEMBL1818129 | US8835445, 40) Show SMILES CCOc1ccc(cc1-c1cc2nc(N)nc(N)c2cc1C)C(=O)N(CC)CC Show InChI InChI=1S/C22H27N5O2/c1-5-27(6-2)21(28)14-8-9-19(29-7-3)16(11-14)15-12-18-17(10-13(15)4)20(23)26-22(24)25-18/h8-12H,5-7H2,1-4H3,(H4,23,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.0250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50351173 (CHEMBL1818129 | US8835445, 40) Show SMILES CCOc1ccc(cc1-c1cc2nc(N)nc(N)c2cc1C)C(=O)N(CC)CC Show InChI InChI=1S/C22H27N5O2/c1-5-27(6-2)21(28)14-8-9-19(29-7-3)16(11-14)15-12-18-17(10-13(15)4)20(23)26-22(24)25-18/h8-12H,5-7H2,1-4H3,(H4,23,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0250	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 (docked)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50351173 (CHEMBL1818129 | US8835445, 40) Show SMILES CCOc1ccc(cc1-c1cc2nc(N)nc(N)c2cc1C)C(=O)N(CC)CC Show InChI InChI=1S/C22H27N5O2/c1-5-27(6-2)21(28)14-8-9-19(29-7-3)16(11-14)15-12-18-17(10-13(15)4)20(23)26-22(24)25-18/h8-12H,5-7H2,1-4H3,(H4,23,24,25,26)	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	34	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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50351173 (CHEMBL1818129 | US8835445, 40) Show SMILES CCOc1ccc(cc1-c1cc2nc(N)nc(N)c2cc1C)C(=O)N(CC)CC Show InChI InChI=1S/C22H27N5O2/c1-5-27(6-2)21(28)14-8-9-19(29-7-3)16(11-14)15-12-18-17(10-13(15)4)20(23)26-22(24)25-18/h8-12H,5-7H2,1-4H3,(H4,23,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair