Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'Triosephosphate isomerase (TIM)'   

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
Triosephosphate isomerase (Homo sapiens (Human))	BDBM246596 (TIM inhibitor, 1) Show SMILES Cc1ccc(cc1)-c1nsc(=O)[nH]1 Show InChI InChI=1S/C9H8N2OS/c1-6-2-4-7(5-3-6)8-10-9(12)13-11-8/h2-5H,1H3,(H,10,11,12)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	7.4	37
Universidad de la República					Assay Description The reaction mixture (1 mL, pH 7.4) contained 100mM triethanolamine, 10mM EDTA, 0.2mM NADH, 1mM glyceraldehyde 3-phosphate (GAP) and 0.9 units of a-g...				J Enzyme Inhib Med Chem 29: 198-204 (2014) Article DOI: 10.3109/14756366.2013.765415 BindingDB Entry DOI: 10.7270/Q27S7MPS
					More data for this Ligand-Target Pair
Triosephosphate isomerase (Homo sapiens (Human))	BDBM246597 (TIM inhibitor, 2) Show SMILES Oc1ccc2nc3cc(Cl)c(Cl)cc3nc2c1 Show InChI InChI=1S/C12H6Cl2N2O/c13-7-4-11-12(5-8(7)14)16-10-3-6(17)1-2-9(10)15-11/h1-5,17H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.4	37
Universidad de la República					Assay Description The reaction mixture (1 mL, pH 7.4) contained 100mM triethanolamine, 10mM EDTA, 0.2mM NADH, 1mM glyceraldehyde 3-phosphate (GAP) and 0.9 units of a-g...				J Enzyme Inhib Med Chem 29: 198-204 (2014) Article DOI: 10.3109/14756366.2013.765415 BindingDB Entry DOI: 10.7270/Q27S7MPS
					More data for this Ligand-Target Pair
Triosephosphate isomerase (Homo sapiens (Human))	BDBM246598 (TIM inhibitor, 3) Show SMILES [#8-]-[#7+](=O)-c1ccc(\[#6]=[#6]-2/[#6](=O)-[#7](-[#6]-c3ccccc3)-[#16]-[#7](-[#6]-c3ccccc3)-[#6]-2=O)o1 Show InChI InChI=1S/C22H17N3O5S/c26-21-19(13-18-11-12-20(30-18)25(28)29)22(27)24(15-17-9-5-2-6-10-17)31-23(21)14-16-7-3-1-4-8-16/h1-13H,14-15H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.4	37
Universidad de la República					Assay Description The reaction mixture (1 mL, pH 7.4) contained 100mM triethanolamine, 10mM EDTA, 0.2mM NADH, 1mM glyceraldehyde 3-phosphate (GAP) and 0.9 units of a-g...				J Enzyme Inhib Med Chem 29: 198-204 (2014) Article DOI: 10.3109/14756366.2013.765415 BindingDB Entry DOI: 10.7270/Q27S7MPS
					More data for this Ligand-Target Pair
Triosephosphate isomerase, glycosomal (Trypanosoma brucei)	BDBM246598 (TIM inhibitor, 3) Show SMILES [#8-]-[#7+](=O)-c1ccc(\[#6]=[#6]-2/[#6](=O)-[#7](-[#6]-c3ccccc3)-[#16]-[#7](-[#6]-c3ccccc3)-[#6]-2=O)o1 Show InChI InChI=1S/C22H17N3O5S/c26-21-19(13-18-11-12-20(30-18)25(28)29)22(27)24(15-17-9-5-2-6-10-17)31-23(21)14-16-7-3-1-4-8-16/h1-13H,14-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40E+4	n/a	n/a	n/a	n/a	7.4	37
Universidad de la República					Assay Description The reaction mixture (1 mL, pH 7.4) contained 100mM triethanolamine, 10mM EDTA, 0.2mM NADH, 1mM glyceraldehyde 3-phosphate (GAP) and 0.9 units of a-g...				J Enzyme Inhib Med Chem 29: 198-204 (2014) Article DOI: 10.3109/14756366.2013.765415 BindingDB Entry DOI: 10.7270/Q27S7MPS
					More data for this Ligand-Target Pair
Triosephosphate isomerase (Homo sapiens (Human))	BDBM50167777 (2-(hydroxyamino)-2-oxoethyl dihydrogen phosphate |...) Show SMILES ONC(=O)COP(O)(O)=O Show InChI InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid UniChem Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMR 8182 Curated by ChEMBL					Assay Description Inhibition of triosephosphate isomerase				Bioorg Med Chem Lett 17: 410-3 (2007) Article DOI: 10.1016/j.bmcl.2006.10.030 BindingDB Entry DOI: 10.7270/Q2639QK7
					More data for this Ligand-Target Pair
Triosephosphate isomerase (Homo sapiens (Human))	BDBM50167777 (2-(hydroxyamino)-2-oxoethyl dihydrogen phosphate |...) Show SMILES ONC(=O)COP(O)(O)=O Show InChI InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid UniChem Similars	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of Triosephosphate isomerase				Bioorg Med Chem Lett 21: 2679-82 (2011) Article DOI: 10.1016/j.bmcl.2010.12.066 BindingDB Entry DOI: 10.7270/Q20C4W2K
					More data for this Ligand-Target Pair
Triosephosphate isomerase (Homo sapiens (Human))	BDBM50167775 ((Z)-2-amino-2-(hydroxyimino)ethyl hydrogen phospha...) Show SMILES ONC(=N)COP(O)(O)=O Show InChI InChI=1S/C2H7N2O5P/c3-2(4-5)1-9-10(6,7)8/h5H,1H2,(H2,3,4)(H2,6,7,8)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMR 8182 Curated by ChEMBL					Assay Description Inhibition of triosephosphate isomerase				Bioorg Med Chem Lett 17: 410-3 (2007) Article DOI: 10.1016/j.bmcl.2006.10.030 BindingDB Entry DOI: 10.7270/Q2639QK7
					More data for this Ligand-Target Pair
Triosephosphate isomerase (Homo sapiens (Human))	BDBM50113828 (CHEMBL311322 | {1-[1-(1-Cyclohexylmethyl-2-hydroxy...) Show SMILES CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C Show InChI InChI=1S/C37H58N6O6/c1-24(2)17-27(33(45)38-6)20-32(44)29(18-25-13-9-7-10-14-25)41-35(47)31(21-28-22-39-23-40-28)42-34(46)30(19-26-15-11-8-12-16-26)43-36(48)49-37(3,4)5/h8,11-12,15-16,22-25,27,29-32,44H,7,9-10,13-14,17-21H2,1-6H3,(H,38,45)(H,39,40)(H,41,47)(H,42,46)(H,43,48)/t27-,29+,30?,31?,32+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Parma Curated by ChEMBL					Assay Description Binding affinity against Triosephosphate isomerase				J Med Chem 45: 2469-83 (2002) BindingDB Entry DOI: 10.7270/Q28916J7
					More data for this Ligand-Target Pair
Triosephosphate isomerase (Homo sapiens (Human))	BDBM50167772 (2-hydrazinyl-2-oxoethyl hydrogen phosphate | CHEMB...) Show SMILES NNC(=O)COP(O)(O)=O Show InChI InChI=1S/C2H7N2O5P/c3-4-2(5)1-9-10(6,7)8/h1,3H2,(H,4,5)(H2,6,7,8)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.11E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMR 8182 Curated by ChEMBL					Assay Description Inhibition of triosephosphate isomerase				Bioorg Med Chem Lett 17: 410-3 (2007) Article DOI: 10.1016/j.bmcl.2006.10.030 BindingDB Entry DOI: 10.7270/Q2639QK7
					More data for this Ligand-Target Pair
Triosephosphate isomerase (Homo sapiens (Human))	BDBM50167776 ((2-Hydroxycarbamoyl-ethyl)-phosphonic acid | 3-(hy...) Show SMILES ONC(=O)CCP(O)(O)=O Show InChI InChI=1S/C3H8NO5P/c5-3(4-6)1-2-10(7,8)9/h6H,1-2H2,(H,4,5)(H2,7,8,9)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMR 8182 Curated by ChEMBL					Assay Description Inhibition of triosephosphate isomerase				Bioorg Med Chem Lett 17: 410-3 (2007) Article DOI: 10.1016/j.bmcl.2006.10.030 BindingDB Entry DOI: 10.7270/Q2639QK7
					More data for this Ligand-Target Pair
Triosephosphate isomerase (Homo sapiens (Human))	BDBM50198029 (CHEMBL390655 | hydrogen [1-azaniumyl-2-(hydroxycar...) Show SMILES [NH3+]C(CC(=O)NO)P(O)([O-])=O Show InChI InChI=1S/C3H9N2O5P/c4-2(11(8,9)10)1-3(6)5-7/h2,7H,1,4H2,(H,5,6)(H2,8,9,10)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMR 8182 Curated by ChEMBL					Assay Description Inhibition of triosephosphate isomerase				Bioorg Med Chem Lett 17: 410-3 (2007) Article DOI: 10.1016/j.bmcl.2006.10.030 BindingDB Entry DOI: 10.7270/Q2639QK7
					More data for this Ligand-Target Pair
Triosephosphate isomerase (Homo sapiens (Human))	BDBM50198028 (hydrogen 1-hydroxy-3-(hydroxyamino)-3-oxopropylpho...) Show SMILES ONC(=O)CC(=O)P(O)(O)[O-] Show InChI InChI=1S/C3H7NO6P/c5-2(4-7)1-3(6)11(8,9)10/h7-9,11H,1H2,(H,4,5)/q-1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMR 8182 Curated by ChEMBL					Assay Description Inhibition of triosephosphate isomerase				Bioorg Med Chem Lett 17: 410-3 (2007) Article DOI: 10.1016/j.bmcl.2006.10.030 BindingDB Entry DOI: 10.7270/Q2639QK7
					More data for this Ligand-Target Pair