Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50035478   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50010932 ((10-DA, 10-Deazaminopterin)2-{4-[2-(2,4-Diamino-pt...) Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.00210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for inhibition of dihydrofolate reductase enzyme				J Med Chem 25: 1227-30 (1983) BindingDB Entry DOI: 10.7270/Q2WW7J72
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50367055 (4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...) Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |r| Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	PubMed	0.00230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for inhibition of dihydrofolate reductase enzyme from mouse				J Med Chem 25: 1227-30 (1983) BindingDB Entry DOI: 10.7270/Q2WW7J72
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50025009 (2-{4-[2-(2,4-Diamino-pteridin-6-yl)-1-methyl-ethyl...) Show SMILES CC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C21H23N7O5/c1-10(8-13-9-24-18-16(25-13)17(22)27-21(23)28-18)11-2-4-12(5-3-11)19(31)26-14(20(32)33)6-7-15(29)30/h2-5,9-10,14H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.00240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for inhibition of dihydrofolate reductase enzyme				J Med Chem 25: 1227-30 (1983) BindingDB Entry DOI: 10.7270/Q2WW7J72
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50028641 (2-{4-[2-(2,4-Diamino-pteridin-6-yl)-1,1-dimethyl-e...) Show SMILES CC(C)(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N7O5/c1-22(2,9-13-10-25-18-16(26-13)17(23)28-21(24)29-18)12-5-3-11(4-6-12)19(32)27-14(20(33)34)7-8-15(30)31/h3-6,10,14H,7-9H2,1-2H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for inhibition of dihydrofolate reductase enzyme				J Med Chem 25: 1227-30 (1983) BindingDB Entry DOI: 10.7270/Q2WW7J72
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50004544 (2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-...) Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.00280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for inhibition of dihydrofolate reductase enzyme				J Med Chem 25: 1227-30 (1983) BindingDB Entry DOI: 10.7270/Q2WW7J72
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	0.00320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for inhibition of dihydrofolate reductase enzyme				J Med Chem 25: 1227-30 (1983) BindingDB Entry DOI: 10.7270/Q2WW7J72
					More data for this Ligand-Target Pair				3D Structure (crystal)