BDBM50110762 5-(3-Chloro-phenyl)-6-[3-(4-methoxy-phenyl)-propyl]-pyrimidine-2,4-diamine::5-(3-chlorophenyl)-6-(3-(4-methoxyphenyl)propyl)pyrimidine-2,4-diamine::CHEMBL278813

SMILES: COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1

InChI Key: InChIKey=NGXOWQSZWYMAKV-UHFFFAOYSA-N

Data: 9 KI  5 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 14 hits for monomerid = 50110762   

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))	BDBM50110762 (5-(3-Chloro-phenyl)-6-[3-(4-methoxy-phenyl)-propyl...) Show SMILES COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H21ClN4O/c1-26-16-10-8-13(9-11-16)4-2-7-17-18(19(22)25-20(23)24-17)14-5-3-6-15(21)12-14/h3,5-6,8-12H,2,4,7H2,1H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	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))	BDBM50110762 (5-(3-Chloro-phenyl)-6-[3-(4-methoxy-phenyl)-propyl...) Show SMILES COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H21ClN4O/c1-26-16-10-8-13(9-11-16)4-2-7-17-18(19(22)25-20(23)24-17)14-5-3-6-15(21)12-14/h3,5-6,8-12H,2,4,7H2,1H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	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))	BDBM50110762 (5-(3-Chloro-phenyl)-6-[3-(4-methoxy-phenyl)-propyl...) Show SMILES COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H21ClN4O/c1-26-16-10-8-13(9-11-16)4-2-7-17-18(19(22)25-20(23)24-17)14-5-3-6-15(21)12-14/h3,5-6,8-12H,2,4,7H2,1H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20	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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110762 (5-(3-Chloro-phenyl)-6-[3-(4-methoxy-phenyl)-propyl...) Show SMILES COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H21ClN4O/c1-26-16-10-8-13(9-11-16)4-2-7-17-18(19(22)25-20(23)24-17)14-5-3-6-15(21)12-14/h3,5-6,8-12H,2,4,7H2,1H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.20	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 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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110762 (5-(3-Chloro-phenyl)-6-[3-(4-methoxy-phenyl)-propyl...) Show SMILES COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H21ClN4O/c1-26-16-10-8-13(9-11-16)4-2-7-17-18(19(22)25-20(23)24-17)14-5-3-6-15(21)12-14/h3,5-6,8-12H,2,4,7H2,1H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition constant against Plasmodium falciparum dihydrofolate reductase				J Med Chem 47: 4258-67 (2004) Checked by Author Article DOI: 10.1021/jm040769c BindingDB Entry DOI: 10.7270/Q2HH6JKZ
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110762 (5-(3-Chloro-phenyl)-6-[3-(4-methoxy-phenyl)-propyl...) Show SMILES COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H21ClN4O/c1-26-16-10-8-13(9-11-16)4-2-7-17-18(19(22)25-20(23)24-17)14-5-3-6-15(21)12-14/h3,5-6,8-12H,2,4,7H2,1H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.90	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))	BDBM50110762 (5-(3-Chloro-phenyl)-6-[3-(4-methoxy-phenyl)-propyl...) Show SMILES COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H21ClN4O/c1-26-16-10-8-13(9-11-16)4-2-7-17-18(19(22)25-20(23)24-17)14-5-3-6-15(21)12-14/h3,5-6,8-12H,2,4,7H2,1H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	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 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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110762 (5-(3-Chloro-phenyl)-6-[3-(4-methoxy-phenyl)-propyl...) Show SMILES COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H21ClN4O/c1-26-16-10-8-13(9-11-16)4-2-7-17-18(19(22)25-20(23)24-17)14-5-3-6-15(21)12-14/h3,5-6,8-12H,2,4,7H2,1H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6	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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50110762 (5-(3-Chloro-phenyl)-6-[3-(4-methoxy-phenyl)-propyl...) Show SMILES COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H21ClN4O/c1-26-16-10-8-13(9-11-16)4-2-7-17-18(19(22)25-20(23)24-17)14-5-3-6-15(21)12-14/h3,5-6,8-12H,2,4,7H2,1H3,(H4,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>5.00E+3	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 Cytotoxicity by selective inhibition against human dihydrofolate reductase (DHFR).				J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110762 (5-(3-Chloro-phenyl)-6-[3-(4-methoxy-phenyl)-propyl...) Show SMILES COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H21ClN4O/c1-26-16-10-8-13(9-11-16)4-2-7-17-18(19(22)25-20(23)24-17)14-5-3-6-15(21)12-14/h3,5-6,8-12H,2,4,7H2,1H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70E+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))	BDBM50110762 (5-(3-Chloro-phenyl)-6-[3-(4-methoxy-phenyl)-propyl...) Show SMILES COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H21ClN4O/c1-26-16-10-8-13(9-11-16)4-2-7-17-18(19(22)25-20(23)24-17)14-5-3-6-15(21)12-14/h3,5-6,8-12H,2,4,7H2,1H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.70E+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 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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110762 (5-(3-Chloro-phenyl)-6-[3-(4-methoxy-phenyl)-propyl...) Show SMILES COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H21ClN4O/c1-26-16-10-8-13(9-11-16)4-2-7-17-18(19(22)25-20(23)24-17)14-5-3-6-15(21)12-14/h3,5-6,8-12H,2,4,7H2,1H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	410	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))	BDBM50110762 (5-(3-Chloro-phenyl)-6-[3-(4-methoxy-phenyl)-propyl...) Show SMILES COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H21ClN4O/c1-26-16-10-8-13(9-11-16)4-2-7-17-18(19(22)25-20(23)24-17)14-5-3-6-15(21)12-14/h3,5-6,8-12H,2,4,7H2,1H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110762 (5-(3-Chloro-phenyl)-6-[3-(4-methoxy-phenyl)-propyl...) Show SMILES COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C20H21ClN4O/c1-26-16-10-8-13(9-11-16)4-2-7-17-18(19(22)25-20(23)24-17)14-5-3-6-15(21)12-14/h3,5-6,8-12H,2,4,7H2,1H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.70E+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