BDBM18787 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine::CHEMBL22403::P40

SMILES: Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1

InChI Key: InChIKey=CRGQDUYGPMHVEY-UHFFFAOYSA-N

Data: 10 KI  7 IC50

PDB links: 1 PDB ID matches this monomer.

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 15 hits for monomerid = 18787   

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))	BDBM18787 (5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...) Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	350	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 vivax (malaria parasite P. vivax))	BDBM18787 (5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...) Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	0.630	-12.5	2.27E+3	n/a	n/a	n/a	n/a	7.0	25
National Center for Genetic Engineering and Biotechnology at Thailand					Assay Description Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...				Antimicrob Agents Chemother 50: 3631-7 (2006) Article DOI: 10.1128/AAC.00448-06 BindingDB Entry DOI: 10.7270/Q2N8781P
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18787 (5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...) Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.90E+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))	BDBM18787 (5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...) Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PubMed	n/a	n/a	3.30E+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 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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18787 (5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...) Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4.50E+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))	BDBM18787 (5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...) Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4.60E+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 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
Bifunctional dihydrofolate reductase-thymidylate synthase [1-238,S58R,S117N] (Plasmodium vivax (malaria parasite P. vivax))	BDBM18787 (5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...) Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	1.53	n/a	1.42E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology at Thailand					Assay Description Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...				Antimicrob Agents Chemother 50: 3631-7 (2006) Article DOI: 10.1128/AAC.00448-06 BindingDB Entry DOI: 10.7270/Q2N8781P
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18787 (5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...) Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	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 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))	BDBM18787 (5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...) Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	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 (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))	BDBM18787 (5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...) Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article 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 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))	BDBM18787 (5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...) Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PubMed	0.400	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))	BDBM18787 (5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...) Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	0.400	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))	BDBM18787 (5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...) Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	0.400	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18787 (5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...) Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	0.700	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))	BDBM18787 (5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...) Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PubMed	1.90	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 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