BDBM50026318 7-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimethoxy-phenoxy]-heptanoic acid::CHEMBL274430::TCMDC-137630

SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(O)=O)c1OC

InChI Key: InChIKey=CLSMEMYGPZEWAQ-UHFFFAOYSA-N

Data: 3 KI  1 Kd

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 4 hits for monomerid = 50026318   

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 (Escherichia coli)	BDBM50026318 (7-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(O)=O)c1OC Show InChI InChI=1S/C20H28N4O5/c1-27-15-10-13(9-14-12-23-20(22)24-19(14)21)11-16(18(15)28-2)29-8-6-4-3-5-7-17(25)26/h10-12H,3-9H2,1-2H3,(H,25,26)(H4,21,22,23,24)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity for E. coli Dihydrofolate reductase				J Med Chem 25: 1120-2 (1983) BindingDB Entry DOI: 10.7270/Q28G8JRF
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026318 (7-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(O)=O)c1OC Show InChI InChI=1S/C20H28N4O5/c1-27-15-10-13(9-14-12-23-20(22)24-19(14)21)11-16(18(15)28-2)29-8-6-4-3-5-7-17(25)26/h10-12H,3-9H2,1-2H3,(H,25,26)(H4,21,22,23,24)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0500	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)	BDBM50026318 (7-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(O)=O)c1OC Show InChI InChI=1S/C20H28N4O5/c1-27-15-10-13(9-14-12-23-20(22)24-19(14)21)11-16(18(15)28-2)29-8-6-4-3-5-7-17(25)26/h10-12H,3-9H2,1-2H3,(H,25,26)(H4,21,22,23,24)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026318 (7-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(O)=O)c1OC Show InChI InChI=1S/C20H28N4O5/c1-27-15-10-13(9-14-12-23-20(22)24-19(14)21)11-16(18(15)28-2)29-8-6-4-3-5-7-17(25)26/h10-12H,3-9H2,1-2H3,(H,25,26)(H4,21,22,23,24)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	0.130	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of rat liver				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair