BDBM18490 6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine::JMC517532 Compound 4::Propargyl-linked, 5::Propargyl-substituted antifolate, 7::TMP derivative with propargyl-based linker, 16

SMILES: COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC

InChI Key: InChIKey=WJIMEKODTQDGFJ-UHFFFAOYSA-N

Data: 1 KI  11 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 12 hits for monomerid = 18490   

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) (Bacillus anthracis)	BDBM18490 (6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...) Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.25E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of wild type Bacillus anthracis recombinant DHFR				J Med Chem 53: 7327-36 (2010) Article DOI: 10.1021/jm100727t BindingDB Entry DOI: 10.7270/Q2028RSR
					More data for this Ligand-Target Pair
Dihydrofolate reductase (DHFR) (Toxoplasma gondii)	BDBM18490 (6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...) Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	880	n/a	n/a	n/a	n/a	7.0	25
Dartmouth College					Assay Description Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...				J Med Chem 50: 940-50 (2007) Article DOI: 10.1021/jm061027h BindingDB Entry DOI: 10.7270/Q2KH0KKQ
					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Bacillus anthracis)	BDBM18490 (6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...) Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	7.0	25
University of Connecticut					Assay Description Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...				J Med Chem 51: 7532-40 (2008) Article DOI: 10.1021/jm800776a BindingDB Entry DOI: 10.7270/Q2P8496H
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18490 (6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...) Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...				J Med Chem 51: 7532-40 (2008) Article DOI: 10.1021/jm800776a BindingDB Entry DOI: 10.7270/Q2P8496H
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18490 (6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...) Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	25
University of Connecticut					Assay Description Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...				Chem Biol 15: 990-6 (2008) Article DOI: 10.1016/j.chembiol.2008.07.013 BindingDB Entry DOI: 10.7270/Q290228K
					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Bacillus anthracis)	BDBM18490 (6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...) Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of wild type Bacillus anthracis recombinant DHFR				J Med Chem 53: 7327-36 (2010) Article DOI: 10.1021/jm100727t BindingDB Entry DOI: 10.7270/Q2028RSR
					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Candida Glabrata)	BDBM18490 (6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...) Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.				Chem Biol Drug Des 73: 62-74 (2009) Article DOI: 10.1111/j.1747-0285.2008.00745.x BindingDB Entry DOI: 10.7270/Q29K48RZ
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18490 (6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...) Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.				Chem Biol Drug Des 73: 62-74 (2009) Article DOI: 10.1111/j.1747-0285.2008.00745.x BindingDB Entry DOI: 10.7270/Q29K48RZ
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18490 (6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...) Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as susbtrate				Bioorg Med Chem 17: 4866-72 (2009) Article DOI: 10.1016/j.bmc.2009.06.021 BindingDB Entry DOI: 10.7270/Q2JM29P7
					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Candida albicans)	BDBM18490 (6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...) Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as susbtrate				Bioorg Med Chem 17: 4866-72 (2009) Article DOI: 10.1016/j.bmc.2009.06.021 BindingDB Entry DOI: 10.7270/Q2JM29P7
					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Cryptosporidium hominis)	BDBM18490 (6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...) Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.02E+4	n/a	n/a	n/a	n/a	7.0	25
Dartmouth College					Assay Description Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...				J Med Chem 50: 940-50 (2007) Article DOI: 10.1021/jm061027h BindingDB Entry DOI: 10.7270/Q2KH0KKQ
					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Candida Glabrata)	BDBM18490 (6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...) Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	25
University of Connecticut					Assay Description Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...				Chem Biol 15: 990-6 (2008) Article DOI: 10.1016/j.chembiol.2008.07.013 BindingDB Entry DOI: 10.7270/Q290228K
					More data for this Ligand-Target Pair				3D Structure (docked)