BDBM50138688 5-(3-Phenoxy-benzyl)-pyrimidine-2,4-diamine::5-(3-phenoxybenzyl)pyrimidine-2,4-diamine::CHEMBL119224

SMILES: Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1

InChI Key: InChIKey=IQGDLBDLSLTHNQ-UHFFFAOYSA-N

Data: 4 KI  7 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 11 hits for monomerid = 50138688   

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))	BDBM50138688 (5-(3-Phenoxy-benzyl)-pyrimidine-2,4-diamine | 5-(3...) Show SMILES Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1 Show InChI InChI=1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)9-12-5-4-8-15(10-12)22-14-6-2-1-3-7-14/h1-8,10-11H,9H2,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.30	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 Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138688 (5-(3-Phenoxy-benzyl)-pyrimidine-2,4-diamine | 5-(3...) Show SMILES Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1 Show InChI InChI=1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)9-12-5-4-8-15(10-12)22-14-6-2-1-3-7-14/h1-8,10-11H,9H2,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	81.7	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 Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138688 (5-(3-Phenoxy-benzyl)-pyrimidine-2,4-diamine | 5-(3...) Show SMILES Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1 Show InChI InChI=1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)9-12-5-4-8-15(10-12)22-14-6-2-1-3-7-14/h1-8,10-11H,9H2,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	161	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 Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108 NI164L DHFR)				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138688 (5-(3-Phenoxy-benzyl)-pyrimidine-2,4-diamine | 5-(3...) Show SMILES Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1 Show InChI InChI=1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)9-12-5-4-8-15(10-12)22-14-6-2-1-3-7-14/h1-8,10-11H,9H2,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	671	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 Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138688 (5-(3-Phenoxy-benzyl)-pyrimidine-2,4-diamine | 5-(3...) Show SMILES Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1 Show InChI InChI=1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)9-12-5-4-8-15(10-12)22-14-6-2-1-3-7-14/h1-8,10-11H,9H2,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.52E+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 antimalarial activity against Plasmodium falciparum Csl-2 strain with triple mutation (C59R + S108N + I164L) DHFR				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138688 (5-(3-Phenoxy-benzyl)-pyrimidine-2,4-diamine | 5-(3...) Show SMILES Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1 Show InChI InChI=1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)9-12-5-4-8-15(10-12)22-14-6-2-1-3-7-14/h1-8,10-11H,9H2,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	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 antimalarial activity against Plasmodium falciparum K1CB1 strain with double mutation (C59R + S108N) DHFR, relative to trimethoprim				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138688 (5-(3-Phenoxy-benzyl)-pyrimidine-2,4-diamine | 5-(3...) Show SMILES Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1 Show InChI InChI=1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)9-12-5-4-8-15(10-12)22-14-6-2-1-3-7-14/h1-8,10-11H,9H2,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.91E+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 In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 strain with wild type DHFR				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138688 (5-(3-Phenoxy-benzyl)-pyrimidine-2,4-diamine | 5-(3...) Show SMILES Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1 Show InChI InChI=1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)9-12-5-4-8-15(10-12)22-14-6-2-1-3-7-14/h1-8,10-11H,9H2,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.86E+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 antimalarial activity against Plasmodium falciparum TM4/8.2 strain with wild type DHFR, relative to trimethoprim				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138688 (5-(3-Phenoxy-benzyl)-pyrimidine-2,4-diamine | 5-(3...) Show SMILES Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1 Show InChI InChI=1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)9-12-5-4-8-15(10-12)22-14-6-2-1-3-7-14/h1-8,10-11H,9H2,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.69E+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 antimalarial activity against Plasmodium falciparum K1CB1 strain with double mutation (C59R + S108N) DHFR				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138688 (5-(3-Phenoxy-benzyl)-pyrimidine-2,4-diamine | 5-(3...) Show SMILES Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1 Show InChI InChI=1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)9-12-5-4-8-15(10-12)22-14-6-2-1-3-7-14/h1-8,10-11H,9H2,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.96E+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 In vitro antimalarial activity against Plasmodium falciparum Vl/S strain with quadruple mutation (N51I + C59R + S108N + I164L) DHFR				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138688 (5-(3-Phenoxy-benzyl)-pyrimidine-2,4-diamine | 5-(3...) Show SMILES Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1 Show InChI InChI=1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)9-12-5-4-8-15(10-12)22-14-6-2-1-3-7-14/h1-8,10-11H,9H2,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	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 antimalarial activity against Plasmodium falciparum Csl-2 strain with triple mutation (C59R + S108N + I164L) DHFR, relative to trimethoprim				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair