BDBM50138698 5-(4-Heptyloxy-benzyl)-pyrimidine-2,4-diamine::CHEMBL30937

SMILES: CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1

InChI Key: InChIKey=CIFOWUCVXDSKSU-UHFFFAOYSA-N

Data: 12 KI

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 12 hits for monomerid = 50138698   

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))	BDBM50138698 (5-(4-Heptyloxy-benzyl)-pyrimidine-2,4-diamine | CH...) Show SMILES CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1 Show InChI InChI=1S/C18H26N4O/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)12-15-13-21-18(20)22-17(15)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17.8	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))	BDBM50138698 (5-(4-Heptyloxy-benzyl)-pyrimidine-2,4-diamine | CH...) Show SMILES CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1 Show InChI InChI=1S/C18H26N4O/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)12-15-13-21-18(20)22-17(15)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	196	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 (Salmonella enterica subsp. enterica serovar Typhi)	BDBM50138698 (5-(4-Heptyloxy-benzyl)-pyrimidine-2,4-diamine | CH...) Show SMILES CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1 Show InChI InChI=1S/C18H26N4O/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)12-15-13-21-18(20)22-17(15)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pomona College Curated by ChEMBL					Assay Description Inhibitory activity against Escherichia coli dihydrofolate reductase				J Med Chem 34: 46-54 (1991) BindingDB Entry DOI: 10.7270/Q2X92CH4
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138698 (5-(4-Heptyloxy-benzyl)-pyrimidine-2,4-diamine | CH...) Show SMILES CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1 Show InChI InChI=1S/C18H26N4O/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)12-15-13-21-18(20)22-17(15)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.38E+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 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))	BDBM50138698 (5-(4-Heptyloxy-benzyl)-pyrimidine-2,4-diamine | CH...) Show SMILES CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1 Show InChI InChI=1S/C18H26N4O/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)12-15-13-21-18(20)22-17(15)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.21E+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 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 (Escherichia coli)	BDBM50138698 (5-(4-Heptyloxy-benzyl)-pyrimidine-2,4-diamine | CH...) Show SMILES CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1 Show InChI InChI=1S/C18H26N4O/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)12-15-13-21-18(20)22-17(15)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.51E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uniroyal Chemical Co., Inc. Curated by ChEMBL					Assay Description Inhibition constant against binding of Escherichia coli dihydrofolate reductase				J Med Chem 31: 1396-406 (1988) BindingDB Entry DOI: 10.7270/Q2P55QQJ
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50138698 (5-(4-Heptyloxy-benzyl)-pyrimidine-2,4-diamine | CH...) Show SMILES CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1 Show InChI InChI=1S/C18H26N4O/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)12-15-13-21-18(20)22-17(15)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.51E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Medical University Curated by ChEMBL					Assay Description Apparent inhibitory (log 1/Ki) activity against Escherichia coli dihydrofolate reductase				J Med Chem 31: 366-70 (1988) BindingDB Entry DOI: 10.7270/Q2BV7JTC
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50138698 (5-(4-Heptyloxy-benzyl)-pyrimidine-2,4-diamine | CH...) Show SMILES CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1 Show InChI InChI=1S/C18H26N4O/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)12-15-13-21-18(20)22-17(15)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.51E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Rap1A-mediated geranylgeranylation expressed in mouse NIH3T3 cells				J Med Chem 25: 777-84 (1982) BindingDB Entry DOI: 10.7270/Q2WH2S6T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50138698 (5-(4-Heptyloxy-benzyl)-pyrimidine-2,4-diamine | CH...) Show SMILES CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1 Show InChI InChI=1S/C18H26N4O/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)12-15-13-21-18(20)22-17(15)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.55E+3	n/a	n/a	n/a	n/a	n/a	n/a	7.2	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against bovine liver Dihydrofolate reductase at pH 7.2.				J Med Chem 25: 435-40 (1982) BindingDB Entry DOI: 10.7270/Q2DF6TDD
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50138698 (5-(4-Heptyloxy-benzyl)-pyrimidine-2,4-diamine | CH...) Show SMILES CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1 Show InChI InChI=1S/C18H26N4O/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)12-15-13-21-18(20)22-17(15)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.17E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pomona College Curated by ChEMBL					Assay Description Inhibitory activity against Lactobacillus casei dihydrofolate reductase				J Med Chem 32: 1895-905 (1989) BindingDB Entry DOI: 10.7270/Q2QR4ZB9
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50138698 (5-(4-Heptyloxy-benzyl)-pyrimidine-2,4-diamine | CH...) Show SMILES CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1 Show InChI InChI=1S/C18H26N4O/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)12-15-13-21-18(20)22-17(15)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.37E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against dihydrofolate reductase (DHFR) from Lactobacillus casei (expressed as log 1/Kiapp)				J Med Chem 25: 777-84 (1982) BindingDB Entry DOI: 10.7270/Q2WH2S6T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Gallus gallus (Chicken))	BDBM50138698 (5-(4-Heptyloxy-benzyl)-pyrimidine-2,4-diamine | CH...) Show SMILES CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1 Show InChI InChI=1S/C18H26N4O/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)12-15-13-21-18(20)22-17(15)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.86E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pomona College Curated by ChEMBL					Assay Description Inhibitory activity against chicken liver dihydrofolate reductase				J Med Chem 32: 1895-905 (1989) BindingDB Entry DOI: 10.7270/Q2QR4ZB9
					More data for this Ligand-Target Pair