Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50044066   

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 (Homo sapiens (Human))	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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry				J Med Chem 22: 741-3 (1979) BindingDB Entry DOI: 10.7270/Q2XG9SMT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50000048 (CHEMBL3228462) Show SMILES Nc1nc(O)c2N=C(CCc3ccccc3)COc2n1 |t:6| Show InChI InChI=1S/C14H14N4O2/c15-14-17-12(19)11-13(18-14)20-8-10(16-11)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H3,15,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry				J Med Chem 22: 741-3 (1979) BindingDB Entry DOI: 10.7270/Q2XG9SMT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50000049 (CHEMBL3228463) Show SMILES Nc1nc(O)c2N=C(CCCc3ccccc3)COc2n1 |t:6| Show InChI InChI=1S/C15H16N4O2/c16-15-18-13(20)12-14(19-15)21-9-11(17-12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H3,16,18,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry				J Med Chem 22: 741-3 (1979) BindingDB Entry DOI: 10.7270/Q2XG9SMT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50000050 (CHEMBL3228464) Show SMILES Nc1nc(O)c2N=C(CCCCc3ccccc3)COc2n1 |t:6| Show InChI InChI=1S/C16H18N4O2/c17-16-19-14(21)13-15(20-16)22-10-12(18-13)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H3,17,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry				J Med Chem 22: 741-3 (1979) BindingDB Entry DOI: 10.7270/Q2XG9SMT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50000051 (CHEMBL3228465) Show SMILES CCCCCC1=Nc2c(O)nc(N)nc2OC1 |t:5| Show InChI InChI=1S/C11H16N4O2/c1-2-3-4-5-7-6-17-10-8(13-7)9(16)14-11(12)15-10/h2-6H2,1H3,(H3,12,14,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry				J Med Chem 22: 741-3 (1979) BindingDB Entry DOI: 10.7270/Q2XG9SMT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50000047 (CHEMBL3228461) Show SMILES Nc1nc(O)c2N=C(Cc3ccccc3)COc2n1 |t:6| Show InChI InChI=1S/C13H12N4O2/c14-13-16-11(18)10-12(17-13)19-7-9(15-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,14,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry				J Med Chem 22: 741-3 (1979) BindingDB Entry DOI: 10.7270/Q2XG9SMT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50000045 (CHEMBL3228459) Show SMILES Nc1nc(O)c2N=C(COc2n1)c1ccccc1 |c:6| Show InChI InChI=1S/C12H10N4O2/c13-12-15-10(17)9-11(16-12)18-6-8(14-9)7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry				J Med Chem 22: 741-3 (1979) BindingDB Entry DOI: 10.7270/Q2XG9SMT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50000053 (CHEMBL3228468) Show SMILES Nc1nc(N)c2N=C(COc2n1)c1ccccc1 |c:6| Show InChI InChI=1S/C12H11N5O/c13-10-9-11(17-12(14)16-10)18-6-8(15-9)7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.68E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry				J Med Chem 22: 741-3 (1979) BindingDB Entry DOI: 10.7270/Q2XG9SMT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50000046 (CHEMBL3228460) Show SMILES CC1=Nc2c(O)nc(N)nc2OC1 |t:1| Show InChI InChI=1S/C7H8N4O2/c1-3-2-13-6-4(9-3)5(12)10-7(8)11-6/h2H2,1H3,(H3,8,10,11,12)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.42E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry				J Med Chem 22: 741-3 (1979) BindingDB Entry DOI: 10.7270/Q2XG9SMT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50000043 (CHEMBL3228455) Show SMILES CC1Oc2nc(N)nc(O)c2N=C1C |c:12| Show InChI InChI=1S/C8H10N4O2/c1-3-4(2)14-7-5(10-3)6(13)11-8(9)12-7/h4H,1-2H3,(H3,9,11,12,13)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3.77E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry				J Med Chem 22: 741-3 (1979) BindingDB Entry DOI: 10.7270/Q2XG9SMT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50000044 (CHEMBL3228458) Show SMILES CC1=Nc2c(O)nc(N)nc2OC1c1ccccc1 |t:1| Show InChI InChI=1S/C13H12N4O2/c1-7-10(8-5-3-2-4-6-8)19-12-9(15-7)11(18)16-13(14)17-12/h2-6,10H,1H3,(H3,14,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.40E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry				J Med Chem 22: 741-3 (1979) BindingDB Entry DOI: 10.7270/Q2XG9SMT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50000052 (CHEMBL3228466) Show SMILES CC1Oc2nc(N)nc(N)c2N=C1C |c:12| Show InChI InChI=1S/C8H11N5O/c1-3-4(2)14-7-5(11-3)6(9)12-8(10)13-7/h4H,1-2H3,(H4,9,10,12,13)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	9.03E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry				J Med Chem 22: 741-3 (1979) BindingDB Entry DOI: 10.7270/Q2XG9SMT
					More data for this Ligand-Target Pair