Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 4809   

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					Assay Description Inhibition activity using bovine dihydrofolate reductase (DHFR).				Chem Biol Drug Des 74: 322-6 (2009) Article DOI: 10.1111/j.1747-0285.2009.00860.x BindingDB Entry DOI: 10.7270/Q24F1P74
					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					Assay Description Inhibition activity using bovine dihydrofolate reductase (DHFR).				Chem Biol Drug Des 74: 322-6 (2009) Article DOI: 10.1111/j.1747-0285.2009.00860.x BindingDB Entry DOI: 10.7270/Q24F1P74
					More data for this Ligand-Target Pair				3D Structure (crystal)
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					Assay Description Inhibition activity using bovine dihydrofolate reductase (DHFR).				Chem Biol Drug Des 74: 322-6 (2009) Article DOI: 10.1111/j.1747-0285.2009.00860.x BindingDB Entry DOI: 10.7270/Q24F1P74
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM82114 (1,3,5-Triazaspiro[5.5]undeca-1,3-diene-2,4-diamine...) Show SMILES NC1=NC2(CCCCC2)N(OCCc2ccccc2)C(N)=N1 |c:22,t:1| Show InChI InChI=1S/C16H23N5O/c17-14-19-15(18)21(16(20-14)10-5-2-6-11-16)22-12-9-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H4,17,18,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.40	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore					Assay Description Inhibition activity using bovine dihydrofolate reductase (DHFR).				Chem Biol Drug Des 74: 322-6 (2009) Article DOI: 10.1111/j.1747-0285.2009.00860.x BindingDB Entry DOI: 10.7270/Q24F1P74
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM82110 (6,8,10-Traiazaspiro[4.5]deca-6,8-diene-7,9-diamine...) Show SMILES CN(CCCON1C(N)=NC(N)=NC11CCCC1)c1ccccc1 |c:8,11| Show InChI InChI=1S/C17H26N6O/c1-22(14-8-3-2-4-9-14)12-7-13-24-23-16(19)20-15(18)21-17(23)10-5-6-11-17/h2-4,8-9H,5-7,10-13H2,1H3,(H4,18,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14.9	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore					Assay Description Inhibition activity using bovine dihydrofolate reductase (DHFR).				Chem Biol Drug Des 74: 322-6 (2009) Article DOI: 10.1111/j.1747-0285.2009.00860.x BindingDB Entry DOI: 10.7270/Q24F1P74
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM82108 (6,8,10-Traiazaspiro[4.5]deca-6,8-diene-7,9-diamine...) Show SMILES NC1=NC2(CCCC2)N(OCCCc2ccccc2)C(N)=N1 |c:22,t:1| Show InChI InChI=1S/C16H23N5O/c17-14-19-15(18)21(16(20-14)10-4-5-11-16)22-12-6-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H4,17,18,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20.1	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore					Assay Description Inhibition activity using bovine dihydrofolate reductase (DHFR).				Chem Biol Drug Des 74: 322-6 (2009) Article DOI: 10.1111/j.1747-0285.2009.00860.x BindingDB Entry DOI: 10.7270/Q24F1P74
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM82107 (6,8,10-Traiazaspiro[4.5]deca-6,8-diene-7,9-diamine...) Show SMILES NC1=NC2(CCCC2)N(OCCc2ccccc2)C(N)=N1 |c:21,t:1| Show InChI InChI=1S/C15H21N5O/c16-13-18-14(17)20(15(19-13)9-4-5-10-15)21-11-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H4,16,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore					Assay Description Inhibition activity using bovine dihydrofolate reductase (DHFR).				Chem Biol Drug Des 74: 322-6 (2009) Article DOI: 10.1111/j.1747-0285.2009.00860.x BindingDB Entry DOI: 10.7270/Q24F1P74
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM82115 (1,3,5-Triazaspiro[5.5]undeca-1,3-diene-2,4-diamine...) Show SMILES NC1=NC2(CCCCC2)N(OCCCc2ccccc2)C(N)=N1 |c:23,t:1| Show InChI InChI=1S/C17H25N5O/c18-15-20-16(19)22(17(21-15)11-5-2-6-12-17)23-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9H,2,5-7,10-13H2,(H4,18,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31.9	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore					Assay Description Inhibition activity using bovine dihydrofolate reductase (DHFR).				Chem Biol Drug Des 74: 322-6 (2009) Article DOI: 10.1111/j.1747-0285.2009.00860.x BindingDB Entry DOI: 10.7270/Q24F1P74
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM82117 (1,3,5-Triazaspiro[5.5]undeca-1,3-diene-2,4-diamine...) Show SMILES CN(CCCON1C(N)=NC(N)=NC11CCCCC1)c1ccccc1 |c:8,11| Show InChI InChI=1S/C18H28N6O/c1-23(15-9-4-2-5-10-15)13-8-14-25-24-17(20)21-16(19)22-18(24)11-6-3-7-12-18/h2,4-5,9-10H,3,6-8,11-14H2,1H3,(H4,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	41.4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore					Assay Description Inhibition activity using bovine dihydrofolate reductase (DHFR).				Chem Biol Drug Des 74: 322-6 (2009) Article DOI: 10.1111/j.1747-0285.2009.00860.x BindingDB Entry DOI: 10.7270/Q24F1P74
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM82111 (6,8,10-Traiazaspiro[4.5]deca-6,8-diene-7,9-diamine...) Show SMILES NC1=NC2(CCCC2)N(OCCCCOc2ccccc2)C(N)=N1 |c:24,t:1| Show InChI InChI=1S/C17H25N5O2/c18-15-20-16(19)22(17(21-15)10-4-5-11-17)24-13-7-6-12-23-14-8-2-1-3-9-14/h1-3,8-9H,4-7,10-13H2,(H4,18,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	42.2	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore					Assay Description Inhibition activity using bovine dihydrofolate reductase (DHFR).				Chem Biol Drug Des 74: 322-6 (2009) Article DOI: 10.1111/j.1747-0285.2009.00860.x BindingDB Entry DOI: 10.7270/Q24F1P74
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM82118 (1,3,5-Triazaspiro[5.5]undeca-1,3-diene-2,4-diamine...) Show SMILES NC1=NC2(CCCCC2)N(OCCCCOc2ccccc2)C(N)=N1 |c:25,t:1| Show InChI InChI=1S/C18H27N5O2/c19-16-21-17(20)23(18(22-16)11-5-2-6-12-18)25-14-8-7-13-24-15-9-3-1-4-10-15/h1,3-4,9-10H,2,5-8,11-14H2,(H4,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	156	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore					Assay Description Inhibition activity using bovine dihydrofolate reductase (DHFR).				Chem Biol Drug Des 74: 322-6 (2009) Article DOI: 10.1111/j.1747-0285.2009.00860.x BindingDB Entry DOI: 10.7270/Q24F1P74
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM82106 (6,8,10-Traiazaspiro[4.5]deca-6,8-diene-7,9-diamine...) Show SMILES NC1=NC2(CCCC2)N(OCc2ccccc2)C(N)=N1 |c:20,t:1| Show InChI InChI=1S/C14H19N5O/c15-12-17-13(16)19(14(18-12)8-4-5-9-14)20-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H4,15,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	173	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore					Assay Description Inhibition activity using bovine dihydrofolate reductase (DHFR).				Chem Biol Drug Des 74: 322-6 (2009) Article DOI: 10.1111/j.1747-0285.2009.00860.x BindingDB Entry DOI: 10.7270/Q24F1P74
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM82113 (1,3,5-Triazaspiro[5.5]undeca-1,3-diene-2,4-diamine...) Show SMILES NC1=NC2(CCCCC2)N(OCc2ccccc2)C(N)=N1 |c:21,t:1| Show InChI InChI=1S/C15H21N5O/c16-13-18-14(17)20(15(19-13)9-5-2-6-10-15)21-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H4,16,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.79E+3	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore					Assay Description Inhibition activity using bovine dihydrofolate reductase (DHFR).				Chem Biol Drug Des 74: 322-6 (2009) Article DOI: 10.1111/j.1747-0285.2009.00860.x BindingDB Entry DOI: 10.7270/Q24F1P74
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM82112 (1,3,5-Triazaspiro[5.5]undeca-1,3-diene-2,4-diamine...) Show SMILES NC1=NC2(CCCCC2)N(Cc2ccccc2)C(N)=N1 |c:20,t:1| Show InChI InChI=1S/C15H21N5/c16-13-18-14(17)20(11-12-7-3-1-4-8-12)15(19-13)9-5-2-6-10-15/h1,3-4,7-8H,2,5-6,9-11H2,(H4,16,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore					Assay Description Inhibition activity using bovine dihydrofolate reductase (DHFR).				Chem Biol Drug Des 74: 322-6 (2009) Article DOI: 10.1111/j.1747-0285.2009.00860.x BindingDB Entry DOI: 10.7270/Q24F1P74
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM82105 (6,8,10-Traiazaspiro[4.5]deca-6,8-diene-7,9-diamine...) Show SMILES NC1=NC2(CCCC2)N(Cc2ccccc2)C(N)=N1 |c:19,t:1| Show InChI InChI=1S/C14H19N5/c15-12-17-13(16)19(10-11-6-2-1-3-7-11)14(18-12)8-4-5-9-14/h1-3,6-7H,4-5,8-10H2,(H4,15,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore					Assay Description Inhibition activity using bovine dihydrofolate reductase (DHFR).				Chem Biol Drug Des 74: 322-6 (2009) Article DOI: 10.1111/j.1747-0285.2009.00860.x BindingDB Entry DOI: 10.7270/Q24F1P74
					More data for this Ligand-Target Pair