BDBM50138948 3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)propyl acetate::Acetic acid 3-[2,6-diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]-propyl ester::CHEMBL444605

SMILES: CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1

InChI Key: InChIKey=YRAOVTHKXFGTRW-UHFFFAOYSA-N

Data: 4 KI  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 8 hits for monomerid = 50138948   

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-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138948 (3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...) Show SMILES CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-9(21)22-7-3-6-12-13(14(17)20-15(18)19-12)10-4-2-5-11(16)8-10/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 (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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138948 (3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...) Show SMILES CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-9(21)22-7-3-6-12-13(14(17)20-15(18)19-12)10-4-2-5-11(16)8-10/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	3.10	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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138948 (3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...) Show SMILES CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-9(21)22-7-3-6-12-13(14(17)20-15(18)19-12)10-4-2-5-11(16)8-10/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	3.20	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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138948 (3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...) Show SMILES CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-9(21)22-7-3-6-12-13(14(17)20-15(18)19-12)10-4-2-5-11(16)8-10/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	31.4	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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138948 (3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...) Show SMILES CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-9(21)22-7-3-6-12-13(14(17)20-15(18)19-12)10-4-2-5-11(16)8-10/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	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description In vitro anti-plasmodial activity against Plasmodium falciparum with wild type dihydrofolate reductase (TM4/8.2).				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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138948 (3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...) Show SMILES CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-9(21)22-7-3-6-12-13(14(17)20-15(18)19-12)10-4-2-5-11(16)8-10/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	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description In vitro anti-plasmodial activity against Plasmodium falciparum with mutant C59R+S108N+I164L (Csl-2) dihydrofolate reductase.				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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138948 (3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...) Show SMILES CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-9(21)22-7-3-6-12-13(14(17)20-15(18)19-12)10-4-2-5-11(16)8-10/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	n/a	n/a	5.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description In vitro anti-plasmodial activity against Plasmodium falciparum with mutant CN51I+C59R+S108N+I164L (V1/S) dihydrofolate reductase.				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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138948 (3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)pr...) Show SMILES CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C15H17ClN4O2/c1-9(21)22-7-3-6-12-13(14(17)20-15(18)19-12)10-4-2-5-11(16)8-10/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	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description In vitro anti-plasmodial activity against Plasmodium falciparum with mutant N51I+C59R+S108N (W2) dihydrofolate reductase.				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