Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50039430   

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))	BDBM82109 (6,8,10-Traiazaspiro[4.5]deca-6,8-diene-7,9-diamine...) Show SMILES NC1=NC2(CCCC2)N(OCCCOc2ccccc2)C(N)=N1 |c:23,t:1| Show InChI InChI=1S/C16H23N5O2/c17-14-19-15(18)21(16(20-14)9-4-5-10-16)23-12-6-11-22-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H4,17,18,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
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 Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348449 (CHEMBL1801203) Show SMILES NC1=NC2(CCCCC2)N(OCCCOc2ccc(cc2)S(N)(=O)=O)C(N)=N1 |c:28,t:1| Show InChI InChI=1S/C17H26N6O4S/c18-15-21-16(19)23(17(22-15)9-2-1-3-10-17)27-12-4-11-26-13-5-7-14(8-6-13)28(20,24)25/h5-8H,1-4,9-12H2,(H2,20,24,25)(H4,18,19,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348446 (CHEMBL1801200) Show SMILES COc1ccc(OCCCON2C(N)=NC(N)=NC22CCCCC2)cc1 |c:13,16| Show InChI InChI=1S/C18H27N5O3/c1-24-14-6-8-15(9-7-14)25-12-5-13-26-23-17(20)21-16(19)22-18(23)10-3-2-4-11-18/h6-9H,2-5,10-13H2,1H3,(H4,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.10	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM82116 (1,3,5-Triazaspiro[5.5]undeca-1,3-diene-2,4-diamine...) Show SMILES NC1=NC2(CCCCC2)N(OCCCOc2ccccc2)C(N)=N1 |c:24,t:1| Show InChI InChI=1S/C17H25N5O2/c18-15-20-16(19)22(17(21-15)10-5-2-6-11-17)24-13-7-12-23-14-8-3-1-4-9-14/h1,3-4,8-9H,2,5-7,10-13H2,(H4,18,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348433 (CHEMBL1800939) Show SMILES NC1=NC2(CCCC2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1 |c:24,t:1| Show InChI InChI=1S/C16H22ClN5O2/c17-12-4-6-13(7-5-12)23-10-3-11-24-22-15(19)20-14(18)21-16(22)8-1-2-9-16/h4-7H,1-3,8-11H2,(H4,18,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.20	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348438 (CHEMBL1800944) Show SMILES NC1=NC2(CCCC2)N(OCCCOc2ccc(cc2)C#N)C(N)=N1 |c:25,t:1| Show InChI InChI=1S/C17H22N6O2/c18-12-13-4-6-14(7-5-13)24-10-3-11-25-23-16(20)21-15(19)22-17(23)8-1-2-9-17/h4-7H,1-3,8-11H2,(H4,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348434 (CHEMBL1800940) Show SMILES NC1=NC2(CCCC2)N(OCCCOc2ccc(cc2)[N+]([O-])=O)C(N)=N1 |c:26,t:1| Show InChI InChI=1S/C16H22N6O4/c17-14-19-15(18)21(16(20-14)8-1-2-9-16)26-11-3-10-25-13-6-4-12(5-7-13)22(23)24/h4-7H,1-3,8-11H2,(H4,17,18,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.40	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348439 (CHEMBL1800945) Show SMILES CC(=O)c1ccc(OCCCON2C(N)=NC(N)=NC22CCCC2)cc1 |c:14,17| Show InChI InChI=1S/C18H25N5O3/c1-13(24)14-5-7-15(8-6-14)25-11-4-12-26-23-17(20)21-16(19)22-18(23)9-2-3-10-18/h5-8H,2-4,9-12H2,1H3,(H4,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.20	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348435 (CHEMBL1800941) Show SMILES Cc1ccc(OCCCON2C(N)=NC(N)=NC22CCCC2)cc1 |c:12,15| Show InChI InChI=1S/C17H25N5O2/c1-13-5-7-14(8-6-13)23-11-4-12-24-22-16(19)20-15(18)21-17(22)9-2-3-10-17/h5-8H,2-4,9-12H2,1H3,(H4,18,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348447 (CHEMBL1801201) Show SMILES NC1=NC2(CCCCC2)N(OCCCOc2ccc(cc2)C#N)C(N)=N1 |c:26,t:1| Show InChI InChI=1S/C18H24N6O2/c19-13-14-5-7-15(8-6-14)25-11-4-12-26-24-17(21)22-16(20)23-18(24)9-2-1-3-10-18/h5-8H,1-4,9-12H2,(H4,20,21,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.70	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348451 (CHEMBL1800938) Show SMILES NC1=NC2(CCCC2)N(OCCCOc2ccc(F)cc2)C(N)=N1 |c:24,t:1| Show InChI InChI=1S/C16H22FN5O2/c17-12-4-6-13(7-5-12)23-10-3-11-24-22-15(19)20-14(18)21-16(22)8-1-2-9-16/h4-7H,1-3,8-11H2,(H4,18,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10.1	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348437 (CHEMBL1800943) Show SMILES COc1ccc(OCCCON2C(N)=NC(N)=NC22CCCC2)cc1 |c:13,16| Show InChI InChI=1S/C17H25N5O3/c1-23-13-5-7-14(8-6-13)24-11-4-12-25-22-16(19)20-15(18)21-17(22)9-2-3-10-17/h5-8H,2-4,9-12H2,1H3,(H4,18,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11.2	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348448 (CHEMBL1801202) Show SMILES CC(=O)c1ccc(OCCCON2C(N)=NC(N)=NC22CCCCC2)cc1 |c:14,17| Show InChI InChI=1S/C19H27N5O3/c1-14(25)15-6-8-16(9-7-15)26-12-5-13-27-24-18(21)22-17(20)23-19(24)10-3-2-4-11-19/h6-9H,2-5,10-13H2,1H3,(H4,20,21,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13.3	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348442 (CHEMBL1800948) Show SMILES NC1=NC2(CCCCC2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1 |c:25,t:1| Show InChI InChI=1S/C17H24ClN5O2/c18-13-5-7-14(8-6-13)24-11-4-12-25-23-16(20)21-15(19)22-17(23)9-2-1-3-10-17/h5-8H,1-4,9-12H2,(H4,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13.8	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348443 (CHEMBL1801197) Show SMILES NC1=NC2(CCCCC2)N(OCCCOc2ccc(cc2)[N+]([O-])=O)C(N)=N1 |c:27,t:1| Show InChI InChI=1S/C17H24N6O4/c18-15-20-16(19)22(17(21-15)9-2-1-3-10-17)27-12-4-11-26-14-7-5-13(6-8-14)23(24)25/h5-8H,1-4,9-12H2,(H4,18,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14.7	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348441 (CHEMBL1800947) Show SMILES NC1=NC2(CCCCC2)N(OCCCOc2ccc(F)cc2)C(N)=N1 |c:25,t:1| Show InChI InChI=1S/C17H24FN5O2/c18-13-5-7-14(8-6-13)24-11-4-12-25-23-16(20)21-15(19)22-17(23)9-2-1-3-10-17/h5-8H,1-4,9-12H2,(H4,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15.4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348436 (CHEMBL1800942) Show SMILES CC(C)(C)c1ccc(OCCCON2C(N)=NC(N)=NC22CCCC2)cc1 |c:15,18| Show InChI InChI=1S/C20H31N5O2/c1-19(2,3)15-7-9-16(10-8-15)26-13-6-14-27-25-18(22)23-17(21)24-20(25)11-4-5-12-20/h7-10H,4-6,11-14H2,1-3H3,(H4,21,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL 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
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348444 (CHEMBL1801198) Show SMILES Cc1ccc(OCCCON2C(N)=NC(N)=NC22CCCCC2)cc1 |c:12,15| Show InChI InChI=1S/C18H27N5O2/c1-14-6-8-15(9-7-14)24-12-5-13-25-23-17(20)21-16(19)22-18(23)10-3-2-4-11-18/h6-9H,2-5,10-13H2,1H3,(H4,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17.5	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50348445 (CHEMBL1801199) Show SMILES CC(C)(C)c1ccc(OCCCON2C(N)=NC(N)=NC22CCCCC2)cc1 |c:15,18| Show InChI InChI=1S/C21H33N5O2/c1-20(2,3)16-8-10-17(11-9-16)27-14-7-15-28-26-19(23)24-18(22)25-21(26)12-5-4-6-13-21/h8-11H,4-7,12-15H2,1-3H3,(H4,22,23,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21.5	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry				Bioorg Med Chem 18: 737-43 (2010) Article DOI: 10.1016/j.bmc.2009.11.065 BindingDB Entry DOI: 10.7270/Q28C9X7M
					More data for this Ligand-Target Pair