BDBM50298821 (S)-5-(3-(2-methoxy-2',6'-dimethylbiphenyl-4-yl)but-1-ynyl)-6-methylpyrimidine-2,4-diamine::CHEMBL577790

SMILES: COc1cc(ccc1-c1c(C)cccc1C)[C@H](C)C#Cc1c(C)nc(N)nc1N

InChI Key: InChIKey=NUZPENCTXJLJCY-CQSZACIVSA-N

Data: 2 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 2 hits for monomerid = 50298821   

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)	BDBM50298821 ((S)-5-(3-(2-methoxy-2',6'-dimethylbiphenyl-4-yl)bu...) Show SMILES COc1cc(ccc1-c1c(C)cccc1C)[C@H](C)C#Cc1c(C)nc(N)nc1N |r,wU:16.18,(1.34,-3.46,;2.67,-2.68,;2.66,-1.15,;1.33,-.38,;1.32,1.16,;2.64,1.94,;3.98,1.18,;4,-.37,;5.33,-1.13,;6.65,-.35,;6.63,1.19,;7.99,-1.1,;8,-2.65,;6.67,-3.43,;5.33,-2.67,;4,-3.44,;-.01,1.92,;-.02,3.46,;-1.34,1.14,;-2.67,.36,;-4,-.41,;-4,-1.96,;-2.66,-2.73,;-5.33,-2.73,;-6.67,-1.96,;-8,-2.73,;-6.67,-.42,;-5.34,.35,;-5.34,1.89,)| Show InChI InChI=1S/C24H26N4O/c1-14(9-11-19-17(4)27-24(26)28-23(19)25)18-10-12-20(21(13-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,10,12-14H,1-5H3,(H4,25,26,27,28)/t14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Oklahoma State University Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay				Antimicrob Agents Chemother 54: 3825-33 (2010) Article DOI: 10.1128/AAC.00361-10 BindingDB Entry DOI: 10.7270/Q25M6604
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate Reductase (DHFR) (Candida albicans)	BDBM50298821 ((S)-5-(3-(2-methoxy-2',6'-dimethylbiphenyl-4-yl)bu...) Show SMILES COc1cc(ccc1-c1c(C)cccc1C)[C@H](C)C#Cc1c(C)nc(N)nc1N |r,wU:16.18,(1.34,-3.46,;2.67,-2.68,;2.66,-1.15,;1.33,-.38,;1.32,1.16,;2.64,1.94,;3.98,1.18,;4,-.37,;5.33,-1.13,;6.65,-.35,;6.63,1.19,;7.99,-1.1,;8,-2.65,;6.67,-3.43,;5.33,-2.67,;4,-3.44,;-.01,1.92,;-.02,3.46,;-1.34,1.14,;-2.67,.36,;-4,-.41,;-4,-1.96,;-2.66,-2.73,;-5.33,-2.73,;-6.67,-1.96,;-8,-2.73,;-6.67,-.42,;-5.34,.35,;-5.34,1.89,)| Show InChI InChI=1S/C24H26N4O/c1-14(9-11-19-17(4)27-24(26)28-23(19)25)18-10-12-20(21(13-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,10,12-14H,1-5H3,(H4,25,26,27,28)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as susbtrate				Bioorg Med Chem 17: 4866-72 (2009) Article DOI: 10.1016/j.bmc.2009.06.021 BindingDB Entry DOI: 10.7270/Q2JM29P7
					More data for this Ligand-Target Pair