BDBM50110767 4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]-butyric acid methyl ester::CHEMBL21494

SMILES: COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1

InChI Key: InChIKey=NKROAACUFYYULW-UHFFFAOYSA-N

Data: 7 KI  1 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 8 hits for monomerid = 50110767   

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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110767 (4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.				J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110767 (4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Inhibition of the wild-type dihydrofolate reductase (DHFR)				J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110767 (4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.770	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum				J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110767 (4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)				J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110767 (4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum				J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110767 (4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum				J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110767 (4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)				J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110767 (4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.63E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Antiplasmodial activity (IC50) against Plasmodium falciparum Clone with mutant enzyme C59R+S108N- pfDihydrofolate reductase (K1CB1)				J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1
					More data for this Ligand-Target Pair