BDBM50320792 CHEMBL1165388::Ethyl4-(5-[(2,4-diamino-6-quinazolinyl)methyl]amino-2-methoxyphenoxy)butanoate::ethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}-2-methoxyphenoxy)butanoate

SMILES: CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC

InChI Key: InChIKey=YUHXPHNBJFUHSN-UHFFFAOYSA-N

Data: 3 KI  2 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 5 hits for monomerid = 50320792   

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 (Trypanosoma cruzi)	BDBM50320792 (CHEMBL1165388 | Ethyl4-(5-[(2,4-diamino-6-quinazol...) Show SMILES CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC Show InChI InChI=1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay				Bioorg Med Chem 18: 4056-66 (2010) Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase (Trypanosoma cruzi)	BDBM50320792 (CHEMBL1165388 | Ethyl4-(5-[(2,4-diamino-6-quinazol...) Show SMILES CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC Show InChI InChI=1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	5.68	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi DHFR by Lineweaver-Burk plot				Bioorg Med Chem 18: 4056-66 (2010) Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50320792 (CHEMBL1165388 | Ethyl4-(5-[(2,4-diamino-6-quinazol...) Show SMILES CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC Show InChI InChI=1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	9.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama Curated by ChEMBL					Assay Description Inhibition of human DHFR by spectrophotometric assay				Bioorg Med Chem 18: 4056-66 (2010) Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50320792 (CHEMBL1165388 | Ethyl4-(5-[(2,4-diamino-6-quinazol...) Show SMILES CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC Show InChI InChI=1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	68.3	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama Curated by ChEMBL					Assay Description Inhibition of human DHFR by spectrophotometric assay				Bioorg Med Chem 18: 4056-66 (2010) Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Trypanosoma cruzi)	BDBM50320792 (CHEMBL1165388 | Ethyl4-(5-[(2,4-diamino-6-quinazol...) Show SMILES CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC Show InChI InChI=1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	23.8	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay				Bioorg Med Chem 18: 4056-66 (2010) Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG
					More data for this Ligand-Target Pair				3D Structure (crystal)