Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50003924   

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	3.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.				J Med Chem 27: 605-9 (1984) BindingDB Entry DOI: 10.7270/Q29G5KSG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50028131 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...) Show SMILES CCCCCCCCOC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O Show InChI InChI=1S/C28H38N8O5/c1-3-4-5-6-7-8-15-41-22(37)14-13-21(27(39)40)33-26(38)18-9-11-20(12-10-18)36(2)17-19-16-31-25-23(32-19)24(29)34-28(30)35-25/h9-12,16,21H,3-8,13-15,17H2,1-2H3,(H,33,38)(H,39,40)(H4,29,30,31,34,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.				J Med Chem 27: 605-9 (1984) BindingDB Entry DOI: 10.7270/Q29G5KSG
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50028130 ((gamma-n-Bu)2-{4-[(2,4-Diamino-pteridin-6-ylmethyl...) Show SMILES CCCCOC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O Show InChI InChI=1S/C24H30N8O5/c1-3-4-11-37-18(33)10-9-17(23(35)36)29-22(34)14-5-7-16(8-6-14)32(2)13-15-12-27-21-19(28-15)20(25)30-24(26)31-21/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,29,34)(H,35,36)(H4,25,26,27,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.				J Med Chem 27: 605-9 (1984) BindingDB Entry DOI: 10.7270/Q29G5KSG
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50028137 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...) Show SMILES CCCCCCCCCCCCOC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O Show InChI InChI=1S/C32H46N8O5/c1-3-4-5-6-7-8-9-10-11-12-19-45-26(41)18-17-25(31(43)44)37-30(42)22-13-15-24(16-14-22)40(2)21-23-20-35-29-27(36-23)28(33)38-32(34)39-29/h13-16,20,25H,3-12,17-19,21H2,1-2H3,(H,37,42)(H,43,44)(H4,33,34,35,38,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.				J Med Chem 27: 605-9 (1984) BindingDB Entry DOI: 10.7270/Q29G5KSG
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50028135 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...) Show SMILES CCCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O Show InChI InChI=1S/C36H54N8O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-49-30(45)22-21-29(35(47)48)41-34(46)26-17-19-28(20-18-26)44(2)25-27-24-39-33-31(40-27)32(37)42-36(38)43-33/h17-20,24,29H,3-16,21-23,25H2,1-2H3,(H,41,46)(H,47,48)(H4,37,38,39,42,43)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.				J Med Chem 27: 605-9 (1984) BindingDB Entry DOI: 10.7270/Q29G5KSG
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50028136 ((alpha-n-Bu)2-{4-[(2,4-Diamino-pteridin-6-ylmethyl...) Show SMILES CCCCOC(=O)C(CCC(O)=O)NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1 Show InChI InChI=1S/C24H30N8O5/c1-3-4-11-37-23(36)17(9-10-18(33)34)29-22(35)14-5-7-16(8-6-14)32(2)13-15-12-27-21-19(28-15)20(25)30-24(26)31-21/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,29,35)(H,33,34)(H4,25,26,27,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.				J Med Chem 27: 605-9 (1984) BindingDB Entry DOI: 10.7270/Q29G5KSG
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50028133 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...) Show SMILES CCCCCCCCOC(=O)C(CCC(O)=O)NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1 Show InChI InChI=1S/C28H38N8O5/c1-3-4-5-6-7-8-15-41-27(40)21(13-14-22(37)38)33-26(39)18-9-11-20(12-10-18)36(2)17-19-16-31-25-23(32-19)24(29)34-28(30)35-25/h9-12,16,21H,3-8,13-15,17H2,1-2H3,(H,33,39)(H,37,38)(H4,29,30,31,34,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.				J Med Chem 27: 605-9 (1984) BindingDB Entry DOI: 10.7270/Q29G5KSG
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50028132 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...) Show SMILES CCCCCCCCCCCCOC(=O)C(CCC(O)=O)NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1 Show InChI InChI=1S/C32H46N8O5/c1-3-4-5-6-7-8-9-10-11-12-19-45-31(44)25(17-18-26(41)42)37-30(43)22-13-15-24(16-14-22)40(2)21-23-20-35-29-27(36-23)28(33)38-32(34)39-29/h13-16,20,25H,3-12,17-19,21H2,1-2H3,(H,37,43)(H,41,42)(H4,33,34,35,38,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.				J Med Chem 27: 605-9 (1984) BindingDB Entry DOI: 10.7270/Q29G5KSG
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50028134 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...) Show SMILES CCCCCCCCCCCCCCCCOC(=O)C(CCC(O)=O)NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1 Show InChI InChI=1S/C36H54N8O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-49-35(48)29(21-22-30(45)46)41-34(47)26-17-19-28(20-18-26)44(2)25-27-24-39-33-31(40-27)32(37)42-36(38)43-33/h17-20,24,29H,3-16,21-23,25H2,1-2H3,(H,41,47)(H,45,46)(H4,37,38,39,42,43)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.				J Med Chem 27: 605-9 (1984) BindingDB Entry DOI: 10.7270/Q29G5KSG
					More data for this Ligand-Target Pair