Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with Target = 'Pyruvate kinase' AND taxid = 5665   

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
Pyruvate kinase (Leishmania mexicana)	BDBM50179360 (CHEMBL3040216) Show SMILES CC1=CCC(=C\C1=N\C(=O)C1=CC=C\C(C1)=N/C(=O)/N=C1/CC(=CC=C1)C(=O)\N=C1\CC(=CC=C1C)C(=O)\N=C1/CC=C(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)C(=O)\N=C1/CC=C(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O |c:4,13,24,26,34,36,45,72,t:1,11| Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-11,15-16,20-24H,12-14,17-19H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b52-31+,53-32+,54-37+,55-38+,56-39-,57-40-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.16E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00981 BindingDB Entry DOI: 10.7270/Q2M330SP
					More data for this Ligand-Target Pair
Pyruvate kinase (Leishmania mexicana)	BDBM50597707 (CHEMBL5171047) Show SMILES OC(=O)c1ccc(SC2=NS(=O)(=O)c3ccccc23)cc1 |t:8| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00981 BindingDB Entry DOI: 10.7270/Q2M330SP
					More data for this Ligand-Target Pair
Pyruvate kinase (Leishmania mexicana)	BDBM50270352 ((2S,3S,4S,5R)-N-cycloheptyl-5-((cycloheptylamino)m...) Show SMILES O[C@H]1[C@H](O)[C@H](O[C@@H]1CNC1CCCCCC1)C(=O)NC1CCCCCC1 |r| Show InChI InChI=1S/C20H36N2O4/c23-17-16(13-21-14-9-5-1-2-6-10-14)26-19(18(17)24)20(25)22-15-11-7-3-4-8-12-15/h14-19,21,23-24H,1-13H2,(H,22,25)/t16-,17-,18+,19+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Edinburgh Curated by ChEMBL					Assay Description Inhibition of Leishmania mexicana pyruvate kinase				Bioorg Med Chem 16: 5050-61 (2008) Article DOI: 10.1016/j.bmc.2008.03.045 BindingDB Entry DOI: 10.7270/Q21J99JR
					More data for this Ligand-Target Pair
Pyruvate kinase (Leishmania mexicana)	BDBM50270448 ((2S,3S,4S,5R)-5-((cycloheptylamino)methyl)-3,4-dih...) Show SMILES O[C@H]1[C@H](O)[C@H](O[C@@H]1CNC1CCCCCC1)C(=O)Nc1cccc(c1)[N+]([O-])=O |r| Show InChI InChI=1S/C19H27N3O6/c23-16-15(11-20-12-6-3-1-2-4-7-12)28-18(17(16)24)19(25)21-13-8-5-9-14(10-13)22(26)27/h5,8-10,12,15-18,20,23-24H,1-4,6-7,11H2,(H,21,25)/t15-,16-,17+,18+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Edinburgh Curated by ChEMBL					Assay Description Inhibition of Leishmania mexicana pyruvate kinase				Bioorg Med Chem 16: 5050-61 (2008) Article DOI: 10.1016/j.bmc.2008.03.045 BindingDB Entry DOI: 10.7270/Q21J99JR
					More data for this Ligand-Target Pair
Pyruvate kinase (Leishmania mexicana)	BDBM50270344 (2,5-Anhydro-1-deoxy-1-(cycloheptylamino)-D-mannito...) Show SMILES OC[C@H]1O[C@H](CNC2CCCCCC2)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C13H25NO4/c15-8-11-13(17)12(16)10(18-11)7-14-9-5-3-1-2-4-6-9/h9-17H,1-8H2/t10-,11-,12-,13-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Edinburgh Curated by ChEMBL					Assay Description Inhibition of Leishmania mexicana pyruvate kinase				Bioorg Med Chem 16: 5050-61 (2008) Article DOI: 10.1016/j.bmc.2008.03.045 BindingDB Entry DOI: 10.7270/Q21J99JR
					More data for this Ligand-Target Pair
Pyruvate kinase (Leishmania mexicana)	BDBM50270341 ((2R,3S,4S,5R)-2-(hydroxymethyl)-5-(((R)-1-(4-metho...) Show SMILES COc1ccc(cc1)[C@@H](C)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C15H23NO5/c1-9(10-3-5-11(20-2)6-4-10)16-7-12-14(18)15(19)13(8-17)21-12/h3-6,9,12-19H,7-8H2,1-2H3/t9-,12-,13-,14-,15-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Edinburgh Curated by ChEMBL					Assay Description Inhibition of Leishmania mexicana pyruvate kinase				Bioorg Med Chem 16: 5050-61 (2008) Article DOI: 10.1016/j.bmc.2008.03.045 BindingDB Entry DOI: 10.7270/Q21J99JR
					More data for this Ligand-Target Pair
Pyruvate kinase (Leishmania mexicana)	BDBM50270338 ((2R,3S,4S,5R)-2-(hydroxymethyl)-5-((1,2,3,4-tetrah...) Show SMILES OC[C@H]1O[C@H](CNC2CCCc3ccccc23)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C16H23NO4/c18-9-14-16(20)15(19)13(21-14)8-17-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12-20H,3,5,7-9H2/t12?,13-,14-,15-,16-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Edinburgh Curated by ChEMBL					Assay Description Inhibition of Leishmania mexicana pyruvate kinase				Bioorg Med Chem 16: 5050-61 (2008) Article DOI: 10.1016/j.bmc.2008.03.045 BindingDB Entry DOI: 10.7270/Q21J99JR
					More data for this Ligand-Target Pair
Pyruvate kinase (Leishmania mexicana)	BDBM50270343 ((2R,3S,4S,5R)-2-(hydroxymethyl)-5-(((S)-1-(naphtha...) Show SMILES C[C@H](NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C18H23NO4/c1-11(13-7-6-12-4-2-3-5-14(12)8-13)19-9-15-17(21)18(22)16(10-20)23-15/h2-8,11,15-22H,9-10H2,1H3/t11-,15+,16+,17+,18+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Edinburgh Curated by ChEMBL					Assay Description Inhibition of Leishmania mexicana pyruvate kinase				Bioorg Med Chem 16: 5050-61 (2008) Article DOI: 10.1016/j.bmc.2008.03.045 BindingDB Entry DOI: 10.7270/Q21J99JR
					More data for this Ligand-Target Pair
Pyruvate kinase (Leishmania mexicana)	BDBM50270349 ((2R,3S,4S,5R)-2-(hydroxymethyl)-5-(((R)-1-(naphtha...) Show SMILES C[C@@H](NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C18H23NO4/c1-11(13-7-6-12-4-2-3-5-14(12)8-13)19-9-15-17(21)18(22)16(10-20)23-15/h2-8,11,15-22H,9-10H2,1H3/t11-,15-,16-,17-,18-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Edinburgh Curated by ChEMBL					Assay Description Inhibition of Leishmania mexicana pyruvate kinase				Bioorg Med Chem 16: 5050-61 (2008) Article DOI: 10.1016/j.bmc.2008.03.045 BindingDB Entry DOI: 10.7270/Q21J99JR
					More data for this Ligand-Target Pair
Pyruvate kinase (Leishmania mexicana)	BDBM50270347 ((2R,3S,4S,5R)-2-(((1R,2S,4R)-bicyclo[2.2.1]heptan-...) Show SMILES OC[C@H]1O[C@H](CN[C@H]2C[C@@H]3CC[C@@H]2C3)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C13H23NO4/c15-6-11-13(17)12(16)10(18-11)5-14-9-4-7-1-2-8(9)3-7/h7-17H,1-6H2/t7-,8-,9+,10-,11-,12-,13-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Edinburgh Curated by ChEMBL					Assay Description Inhibition of Leishmania mexicana pyruvate kinase				Bioorg Med Chem 16: 5050-61 (2008) Article DOI: 10.1016/j.bmc.2008.03.045 BindingDB Entry DOI: 10.7270/Q21J99JR
					More data for this Ligand-Target Pair
Pyruvate kinase (Leishmania mexicana)	BDBM50270345 ((2R,3S,4S,5R)-2-(hydroxymethyl)-5-(((S)-3-methylbu...) Show SMILES CC(C)[C@H](C)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C11H23NO4/c1-6(2)7(3)12-4-8-10(14)11(15)9(5-13)16-8/h6-15H,4-5H2,1-3H3/t7-,8+,9+,10+,11+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Edinburgh Curated by ChEMBL					Assay Description Inhibition of Leishmania mexicana pyruvate kinase				Bioorg Med Chem 16: 5050-61 (2008) Article DOI: 10.1016/j.bmc.2008.03.045 BindingDB Entry DOI: 10.7270/Q21J99JR
					More data for this Ligand-Target Pair
Pyruvate kinase (Leishmania mexicana)	BDBM50270474 ((2R,3S,4S,5R)-2-(hydroxymethyl)-5-((pentan-2-ylami...) Show SMILES CCCC(C)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C11H23NO4/c1-3-4-7(2)12-5-8-10(14)11(15)9(6-13)16-8/h7-15H,3-6H2,1-2H3/t7?,8-,9-,10-,11-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Edinburgh Curated by ChEMBL					Assay Description Inhibition of Leishmania mexicana pyruvate kinase				Bioorg Med Chem 16: 5050-61 (2008) Article DOI: 10.1016/j.bmc.2008.03.045 BindingDB Entry DOI: 10.7270/Q21J99JR
					More data for this Ligand-Target Pair
Pyruvate kinase (Leishmania mexicana)	BDBM50270340 ((2R,3S,4S,5R)-2-(hydroxymethyl)-5-(((S)-1-(4-metho...) Show SMILES COc1ccc(cc1)[C@H](C)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C15H23NO5/c1-9(10-3-5-11(20-2)6-4-10)16-7-12-14(18)15(19)13(8-17)21-12/h3-6,9,12-19H,7-8H2,1-2H3/t9-,12+,13+,14+,15+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.50E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Edinburgh Curated by ChEMBL					Assay Description Inhibition of Leishmania mexicana pyruvate kinase				Bioorg Med Chem 16: 5050-61 (2008) Article DOI: 10.1016/j.bmc.2008.03.045 BindingDB Entry DOI: 10.7270/Q21J99JR
					More data for this Ligand-Target Pair
Pyruvate kinase (Leishmania mexicana)	BDBM50270449 ((2R,3S,4S,5R)-2-((cyclopentylamino)methyl)-5-(hydr...) Show SMILES OC[C@H]1O[C@H](CNC2CCCC2)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C11H21NO4/c13-6-9-11(15)10(14)8(16-9)5-12-7-3-1-2-4-7/h7-15H,1-6H2/t8-,9-,10-,11-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.10E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Edinburgh Curated by ChEMBL					Assay Description Inhibition of Leishmania mexicana pyruvate kinase				Bioorg Med Chem 16: 5050-61 (2008) Article DOI: 10.1016/j.bmc.2008.03.045 BindingDB Entry DOI: 10.7270/Q21J99JR
					More data for this Ligand-Target Pair
Pyruvate kinase (Leishmania mexicana)	BDBM50270339 ((2R,3S,4S,5R)-2-((cyclobutylamino)methyl)-5-(hydro...) Show SMILES OC[C@H]1O[C@H](CNC2CCC2)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C10H19NO4/c12-5-8-10(14)9(13)7(15-8)4-11-6-2-1-3-6/h6-14H,1-5H2/t7-,8-,9-,10-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Edinburgh Curated by ChEMBL					Assay Description Inhibition of Leishmania mexicana pyruvate kinase				Bioorg Med Chem 16: 5050-61 (2008) Article DOI: 10.1016/j.bmc.2008.03.045 BindingDB Entry DOI: 10.7270/Q21J99JR
					More data for this Ligand-Target Pair