Compile Data Set for Download or QSAR

Found 17 hits with Last Name = 'dunaway-mariano' and Initial = 'd'   

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
Trehalose-phosphatase (Brugia malayi)	BDBM50235453 (CHEMBL4086163) Show SMILES CCCCCCCCc1ccc(O[C@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C20H32O9S/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)28-20-19(23)18(22)17(21)16(29-20)13-27-30(24,25)26/h9-12,16-23H,2-8,13H2,1H3,(H,24,25,26)/t16-,17-,18+,19-,20+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	5.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico Curated by ChEMBL					Assay Description Competitive inhibition of Brugia malayi T6PP using T6P as substrate by Lineweaver-Burk plot analysis				Eur J Med Chem 128: 274-286 (2017) Article DOI: 10.1016/j.ejmech.2017.02.001 BindingDB Entry DOI: 10.7270/Q2736T58
					More data for this Ligand-Target Pair
Oxaloacetate decarboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)	BDBM92964 (CHEMBL182928 | Oxalate) Show SMILES [O-]C(=O)C([O-])=O Show InChI InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Biotechnology Institute					Assay Description Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.				Biochemistry 47: 167-82 (2008) Article DOI: 10.1021/bi701954p BindingDB Entry DOI: 10.7270/Q20V8BDS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Trehalose-phosphatase (Brugia malayi)	BDBM50235452 (CHEMBL4104072) Show SMILES CCCCCCCCc1ccc(O[C@@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C20H32O9S/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)28-20-19(23)18(22)17(21)16(29-20)13-27-30(24,25)26/h9-12,16-23H,2-8,13H2,1H3,(H,24,25,26)/t16-,17-,18+,19-,20-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico Curated by ChEMBL					Assay Description Competitive inhibition of Brugia malayi T6PP using T6P as substrate by Lineweaver-Burk plot analysis				Eur J Med Chem 128: 274-286 (2017) Article DOI: 10.1016/j.ejmech.2017.02.001 BindingDB Entry DOI: 10.7270/Q2736T58
					More data for this Ligand-Target Pair
Trehalose-phosphatase (Brugia malayi)	BDBM50235456 (CHEMBL4067008) Show SMILES [H][C@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O |r| Show InChI InChI=1S/C12H22O14S/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico Curated by ChEMBL					Assay Description Competitive inhibition of Brugia malayi T6PP using T6P as substrate by Lineweaver-Burk plot analysis				Eur J Med Chem 128: 274-286 (2017) Article DOI: 10.1016/j.ejmech.2017.02.001 BindingDB Entry DOI: 10.7270/Q2736T58
					More data for this Ligand-Target Pair
Trehalose-phosphatase (Brugia malayi)	BDBM50235454 (CHEMBL4096324) Show SMILES CCCCCCc1ccc(O[C@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C18H28O9S/c1-2-3-4-5-6-12-7-9-13(10-8-12)26-18-17(21)16(20)15(19)14(27-18)11-25-28(22,23)24/h7-10,14-21H,2-6,11H2,1H3,(H,22,23,24)/t14-,15-,16+,17-,18+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico Curated by ChEMBL					Assay Description Competitive inhibition of Brugia malayi T6PP using T6P as substrate by Lineweaver-Burk plot analysis				Eur J Med Chem 128: 274-286 (2017) Article DOI: 10.1016/j.ejmech.2017.02.001 BindingDB Entry DOI: 10.7270/Q2736T58
					More data for this Ligand-Target Pair
Trehalose-phosphatase (Brugia malayi)	BDBM50235451 (CHEMBL4063866) Show SMILES O[C@H]1[C@H](O)[C@@H](COS(O)(=O)=O)O[C@H](OCc2ccccc2)[C@@H]1O |r| Show InChI InChI=1S/C13H18O9S/c14-10-9(7-21-23(17,18)19)22-13(12(16)11(10)15)20-6-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2,(H,17,18,19)/t9-,10-,11+,12-,13+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.60E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico Curated by ChEMBL					Assay Description Competitive inhibition of Brugia malayi T6PP using T6P as substrate by Lineweaver-Burk plot analysis				Eur J Med Chem 128: 274-286 (2017) Article DOI: 10.1016/j.ejmech.2017.02.001 BindingDB Entry DOI: 10.7270/Q2736T58
					More data for this Ligand-Target Pair
Trehalose-phosphatase (Brugia malayi)	BDBM50235455 (CHEMBL4078273) Show SMILES CCCCCCc1ccc(O[C@@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C18H28O9S/c1-2-3-4-5-6-12-7-9-13(10-8-12)26-18-17(21)16(20)15(19)14(27-18)11-25-28(22,23)24/h7-10,14-21H,2-6,11H2,1H3,(H,22,23,24)/t14-,15-,16+,17-,18-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico Curated by ChEMBL					Assay Description Competitive inhibition of Brugia malayi T6PP using T6P as substrate by Lineweaver-Burk plot analysis				Eur J Med Chem 128: 274-286 (2017) Article DOI: 10.1016/j.ejmech.2017.02.001 BindingDB Entry DOI: 10.7270/Q2736T58
					More data for this Ligand-Target Pair
Trehalose-phosphatase (Brugia malayi)	BDBM50235457 (CHEMBL4094282) Show SMILES O[C@H]1[C@H](O)[C@@H](COS(O)(=O)=O)O[C@H](Oc2ccccc2)[C@@H]1O |r| Show InChI InChI=1S/C12H16O9S/c13-9-8(6-19-22(16,17)18)21-12(11(15)10(9)14)20-7-4-2-1-3-5-7/h1-5,8-15H,6H2,(H,16,17,18)/t8-,9-,10+,11-,12+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	3.20E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico Curated by ChEMBL					Assay Description Reversible competitive inhibition of Brugia malayi T6PP using T6P as substrate by Lineweaver-Burk plot analysis				Eur J Med Chem 128: 274-286 (2017) Article DOI: 10.1016/j.ejmech.2017.02.001 BindingDB Entry DOI: 10.7270/Q2736T58
					More data for this Ligand-Target Pair
Oxaloacetate decarboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)	BDBM92965 (3,3-Difluoroxaloacetate) Show SMILES OC(O)(C([O-])=O)C(F)(F)C([O-])=O Show InChI InChI=1S/C4H4F2O6/c5-3(6,1(7)8)4(11,12)2(9)10/h11-12H,(H,7,8)(H,9,10)/p-2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.50E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Biotechnology Institute					Assay Description Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.				Biochemistry 47: 167-82 (2008) Article DOI: 10.1021/bi701954p BindingDB Entry DOI: 10.7270/Q20V8BDS
					More data for this Ligand-Target Pair
Oxaloacetate decarboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)	BDBM92966 (Acetopyruvate) Show SMILES CC(=O)CC(=O)C([O-])=O Show InChI InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	5.60E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Biotechnology Institute					Assay Description Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.				Biochemistry 47: 167-82 (2008) Article DOI: 10.1021/bi701954p BindingDB Entry DOI: 10.7270/Q20V8BDS
					More data for this Ligand-Target Pair
Trehalose-phosphatase (Brugia malayi)	BDBM50235458 (CHEMBL4061067) Show SMILES O[C@H]1[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](Oc2ccccc2)[C@@H]1O |r| Show InChI InChI=1S/C12H16O9S/c13-9-8(6-19-22(16,17)18)21-12(11(15)10(9)14)20-7-4-2-1-3-5-7/h1-5,8-15H,6H2,(H,16,17,18)/t8-,9-,10+,11-,12-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	8.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico Curated by ChEMBL					Assay Description Reversible competitive inhibition of Brugia malayi T6PP using T6P as substrate by Lineweaver-Burk plot analysis				Eur J Med Chem 128: 274-286 (2017) Article DOI: 10.1016/j.ejmech.2017.02.001 BindingDB Entry DOI: 10.7270/Q2736T58
					More data for this Ligand-Target Pair
Oxaloacetate decarboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)	BDBM92966 (Acetopyruvate) Show SMILES CC(=O)CC(=O)C([O-])=O Show InChI InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	1.09E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Biotechnology Institute					Assay Description Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.				Biochemistry 47: 167-82 (2008) Article DOI: 10.1021/bi701954p BindingDB Entry DOI: 10.7270/Q20V8BDS
					More data for this Ligand-Target Pair
Oxaloacetate decarboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)	BDBM92967 (Phosphonopyruvate) Show SMILES [O-]C(=O)C(=O)CP([O-])([O-])=O Show InChI InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem	Article PubMed	3.00E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Biotechnology Institute					Assay Description Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.				Biochemistry 47: 167-82 (2008) Article DOI: 10.1021/bi701954p BindingDB Entry DOI: 10.7270/Q20V8BDS
					More data for this Ligand-Target Pair
Oxaloacetate decarboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)	BDBM50273976 (2-oxopentanoate | 2-oxovalerate | alpha-ketovalera...) Show SMILES CCCC(=O)C([O-])=O Show InChI InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	3.20E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Biotechnology Institute					Assay Description Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.				Biochemistry 47: 167-82 (2008) Article DOI: 10.1021/bi701954p BindingDB Entry DOI: 10.7270/Q20V8BDS
					More data for this Ligand-Target Pair
Oxaloacetate decarboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)	BDBM50273976 (2-oxopentanoate | 2-oxovalerate | alpha-ketovalera...) Show SMILES CCCC(=O)C([O-])=O Show InChI InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	6.70E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Biotechnology Institute					Assay Description Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.				Biochemistry 47: 167-82 (2008) Article DOI: 10.1021/bi701954p BindingDB Entry DOI: 10.7270/Q20V8BDS
					More data for this Ligand-Target Pair
Oxaloacetate decarboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)	BDBM50159792 (CHEMBL181886 | Natriumpyruvat | Pyruvate | pyruvic...) Show SMILES CC(=O)C([O-])=O Show InChI InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	7.20E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Biotechnology Institute					Assay Description Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.				Biochemistry 47: 167-82 (2008) Article DOI: 10.1021/bi701954p BindingDB Entry DOI: 10.7270/Q20V8BDS
					More data for this Ligand-Target Pair
Trehalose-phosphatase (Brugia malayi)	BDBM50235450 (CHEBI:16551 | TREHALOSE) Show SMILES OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>1.00E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico Curated by ChEMBL					Assay Description Competitive inhibition of Brugia malayi T6PP using T6P as substrate by Lineweaver-Burk plot analysis				Eur J Med Chem 128: 274-286 (2017) Article DOI: 10.1016/j.ejmech.2017.02.001 BindingDB Entry DOI: 10.7270/Q2736T58
					More data for this Ligand-Target Pair