BDBM50138957 CHEMBL352441::Carbonic acid benzyl ester 3-[2,6-diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]-propyl ester::benzyl 3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)propyl carbonate

SMILES: Nc1nc(N)c(c(CCCOC(=O)OCc2ccccc2)n1)-c1cccc(Cl)c1

InChI Key: InChIKey=JRNLGRIRDACEEA-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 = 50138957   

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))	BDBM50138957 (CHEMBL352441 | Carbonic acid benzyl ester 3-[2,6-d...) Show SMILES Nc1nc(N)c(c(CCCOC(=O)OCc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H21ClN4O3/c22-16-9-4-8-15(12-16)18-17(25-20(24)26-19(18)23)10-5-11-28-21(27)29-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	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))	BDBM50138957 (CHEMBL352441 | Carbonic acid benzyl ester 3-[2,6-d...) Show SMILES Nc1nc(N)c(c(CCCOC(=O)OCc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H21ClN4O3/c22-16-9-4-8-15(12-16)18-17(25-20(24)26-19(18)23)10-5-11-28-21(27)29-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	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 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))	BDBM50138957 (CHEMBL352441 | Carbonic acid benzyl ester 3-[2,6-d...) Show SMILES Nc1nc(N)c(c(CCCOC(=O)OCc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H21ClN4O3/c22-16-9-4-8-15(12-16)18-17(25-20(24)26-19(18)23)10-5-11-28-21(27)29-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20	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 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))	BDBM50138957 (CHEMBL352441 | Carbonic acid benzyl ester 3-[2,6-d...) Show SMILES Nc1nc(N)c(c(CCCOC(=O)OCc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H21ClN4O3/c22-16-9-4-8-15(12-16)18-17(25-20(24)26-19(18)23)10-5-11-28-21(27)29-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.60	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))	BDBM50138957 (CHEMBL352441 | Carbonic acid benzyl ester 3-[2,6-d...) Show SMILES Nc1nc(N)c(c(CCCOC(=O)OCc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H21ClN4O3/c22-16-9-4-8-15(12-16)18-17(25-20(24)26-19(18)23)10-5-11-28-21(27)29-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.10E+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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138957 (CHEMBL352441 | Carbonic acid benzyl ester 3-[2,6-d...) Show SMILES Nc1nc(N)c(c(CCCOC(=O)OCc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H21ClN4O3/c22-16-9-4-8-15(12-16)18-17(25-20(24)26-19(18)23)10-5-11-28-21(27)29-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138957 (CHEMBL352441 | Carbonic acid benzyl ester 3-[2,6-d...) Show SMILES Nc1nc(N)c(c(CCCOC(=O)OCc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H21ClN4O3/c22-16-9-4-8-15(12-16)18-17(25-20(24)26-19(18)23)10-5-11-28-21(27)29-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138957 (CHEMBL352441 | Carbonic acid benzyl ester 3-[2,6-d...) Show SMILES Nc1nc(N)c(c(CCCOC(=O)OCc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H21ClN4O3/c22-16-9-4-8-15(12-16)18-17(25-20(24)26-19(18)23)10-5-11-28-21(27)29-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90E+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