Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50035575   

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 (Bos taurus (Cattle))	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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory concentration against beef liver dihydrofolate reductase				J Med Chem 28: 914-21 (1985) BindingDB Entry DOI: 10.7270/Q2CN74HM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Lactobacillus casei)	BDBM50026383 (2-{4-[2-(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-yl)-...) Show SMILES Nc1nc(N)c2cc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C21H22N6O5/c22-17-14-9-12(10-24-18(14)27-21(23)26-17)2-1-11-3-5-13(6-4-11)19(30)25-15(20(31)32)7-8-16(28)29/h3-6,9-10,15H,1-2,7-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory concentration against beef liver dihydrofolate reductase				J Med Chem 28: 914-21 (1985) BindingDB Entry DOI: 10.7270/Q2CN74HM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50026384 (2-{4-[2-(2,4-Diamino-5,6,7,8-tetrahydro-pyrido[2,3...) Show SMILES Nc1nc(N)c2CC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CNc2n1 Show InChI InChI=1S/C21H26N6O5/c22-17-14-9-12(10-24-18(14)27-21(23)26-17)2-1-11-3-5-13(6-4-11)19(30)25-15(20(31)32)7-8-16(28)29/h3-6,12,15H,1-2,7-10H2,(H,25,30)(H,28,29)(H,31,32)(H5,22,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory concentration against beef liver dihydrofolate reductase				J Med Chem 28: 914-21 (1985) BindingDB Entry DOI: 10.7270/Q2CN74HM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50367251 (CHEMBL350097) Show SMILES Nc1nc2ncc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C21H21N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,9-10,15H,1-2,7-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,23,25,26,30)/t15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory concentration against beef liver dihydrofolate reductase				J Med Chem 28: 914-21 (1985) BindingDB Entry DOI: 10.7270/Q2CN74HM
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50367251 (CHEMBL350097) Show SMILES Nc1nc2ncc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C21H21N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,9-10,15H,1-2,7-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,23,25,26,30)/t15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Lactobacillus casei thymidylate synthetase				J Med Chem 28: 914-21 (1985) BindingDB Entry DOI: 10.7270/Q2CN74HM
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50026383 (2-{4-[2-(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-yl)-...) Show SMILES Nc1nc(N)c2cc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C21H22N6O5/c22-17-14-9-12(10-24-18(14)27-21(23)26-17)2-1-11-3-5-13(6-4-11)19(30)25-15(20(31)32)7-8-16(28)29/h3-6,9-10,15H,1-2,7-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	9.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Lactobacillus casei thymidylate synthetase				J Med Chem 28: 914-21 (1985) BindingDB Entry DOI: 10.7270/Q2CN74HM
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	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 KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.90E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Lactobacillus casei thymidylate synthetase				J Med Chem 28: 914-21 (1985) BindingDB Entry DOI: 10.7270/Q2CN74HM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50003896 ((DDATHF) 5,10-Dideazatetrahydrofolic acid2-{4-[2-(...) Show SMILES Nc1nc2NCC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1 Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5.60E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory concentration against beef liver dihydrofolate reductase				J Med Chem 28: 914-21 (1985) BindingDB Entry DOI: 10.7270/Q2CN74HM
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50026384 (2-{4-[2-(2,4-Diamino-5,6,7,8-tetrahydro-pyrido[2,3...) Show SMILES Nc1nc(N)c2CC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CNc2n1 Show InChI InChI=1S/C21H26N6O5/c22-17-14-9-12(10-24-18(14)27-21(23)26-17)2-1-11-3-5-13(6-4-11)19(30)25-15(20(31)32)7-8-16(28)29/h3-6,12,15H,1-2,7-10H2,(H,25,30)(H,28,29)(H,31,32)(H5,22,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	9.20E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Lactobacillus casei thymidylate synthetase				J Med Chem 28: 914-21 (1985) BindingDB Entry DOI: 10.7270/Q2CN74HM
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50003896 ((DDATHF) 5,10-Dideazatetrahydrofolic acid2-{4-[2-(...) Show SMILES Nc1nc2NCC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1 Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Lactobacillus casei thymidylate synthetase				J Med Chem 28: 914-21 (1985) BindingDB Entry DOI: 10.7270/Q2CN74HM
					More data for this Ligand-Target Pair