BDBM50142877 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE::6-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimethoxy-phenyl]-hex-5-ynoic acid::CHEMBL300419

SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC

InChI Key: InChIKey=JAGSWKLZBKKKJP-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 2 PDB IDs match 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 4 hits for monomerid = 50142877   

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 (DHFR) (Pneumocystis carinii)	BDBM50142877 (2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PE...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC Show InChI InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibitory concentration against Pneumocystis carinii dihydrofolate reductase				Bioorg Med Chem Lett 14: 1811-5 (2004) Article DOI: 10.1016/j.bmcl.2003.12.103 BindingDB Entry DOI: 10.7270/Q2PG1R5C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50142877 (2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PE...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC Show InChI InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibitory activity of the compound against rat dihydrofolate reductase				Bioorg Med Chem Lett 14: 1811-5 (2004) Article DOI: 10.1016/j.bmcl.2003.12.103 BindingDB Entry DOI: 10.7270/Q2PG1R5C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (DHFR) (Toxoplasma gondii)	BDBM50142877 (2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PE...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC Show InChI InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase				Bioorg Med Chem Lett 14: 1811-5 (2004) Article DOI: 10.1016/j.bmcl.2003.12.103 BindingDB Entry DOI: 10.7270/Q2PG1R5C
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mycobacterium avium)	BDBM50142877 (2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PE...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC Show InChI InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibitory concentration against Mycobacterium avium dihydrofolate reductase				Bioorg Med Chem Lett 14: 1811-5 (2004) Article DOI: 10.1016/j.bmcl.2003.12.103 BindingDB Entry DOI: 10.7270/Q2PG1R5C
					More data for this Ligand-Target Pair