Marvin 2D Structure

Wt: 293.3 BDBM50270338	Wt: 217.2 BDBM50270339	Wt: 259.3 BDBM50270344	Wt: 233.3 BDBM50270345	Wt: 257.3 BDBM50270347
Wt: 231.2 BDBM50270449	Wt: 233.3 BDBM50270474	Wt: 293.3 BDBM50402621	Wt: 274.3 BDBM50029017	Wt: 288.3 BDBM50029019
Wt: 285.3 BDBM50029023	Wt: 278.3 BDBM50029025	Wt: 290.3 BDBM50029035	Wt: 274.3 BDBM50029038	Wt: 260.3 BDBM50029040

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 15 hits in this display   

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 (Staphylococcus aureus (strain MRSA252))	BDBM50029023 (CHEMBL3339204) Show SMILES N#Cc1ccc2[nH]cc(CCc3c[nH]c4ccccc34)c2c1 Show InChI InChI=1S/C19H15N3/c20-10-13-5-8-19-17(9-13)15(12-22-19)7-6-14-11-21-18-4-2-1-3-16(14)18/h1-5,8-9,11-12,21-22H,6-7H2	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of British Columbia Curated by ChEMBL					Assay Description Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay				Bioorg Med Chem Lett 24: 5059-62 (2014) Article DOI: 10.1016/j.bmcl.2014.09.010 BindingDB Entry DOI: 10.7270/Q24J0GQK
					More data for this Ligand-Target Pair
Pyruvate kinase (Staphylococcus aureus (strain MRSA252))	BDBM50402621 (CHEMBL2206167) Show SMILES CC(=NNC(=O)c1ccccc1O)c1cc2ccccc2[nH]1 |w:2.2| Show InChI InChI=1S/C17H15N3O2/c1-11(15-10-12-6-2-4-8-14(12)18-15)19-20-17(22)13-7-3-5-9-16(13)21/h2-10,18,21H,1H3,(H,20,22)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.62E+3	n/a	n/a	n/a	n/a	n/a	n/a
Simon Fraser University Curated by ChEMBL					Assay Description Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay				Bioorg Med Chem 20: 7069-82 (2012) Article DOI: 10.1016/j.bmc.2012.10.002 BindingDB Entry DOI: 10.7270/Q2NZ88ST
					More data for this Ligand-Target Pair
Pyruvate kinase (Staphylococcus aureus (strain MRSA252))	BDBM50029025 (CHEMBL3339202) Show SMILES Fc1ccc2[nH]cc(CCc3c[nH]c4ccccc34)c2c1 Show InChI InChI=1S/C18H15FN2/c19-14-7-8-18-16(9-14)13(11-21-18)6-5-12-10-20-17-4-2-1-3-15(12)17/h1-4,7-11,20-21H,5-6H2	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.98E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of British Columbia Curated by ChEMBL					Assay Description Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay				Bioorg Med Chem Lett 24: 5059-62 (2014) Article DOI: 10.1016/j.bmcl.2014.09.010 BindingDB Entry DOI: 10.7270/Q24J0GQK
					More data for this Ligand-Target Pair
Pyruvate kinase (Staphylococcus aureus (strain MRSA252))	BDBM50029038 (CHEMBL3339199) Show SMILES Cc1ccc2[nH]cc(CCc3c[nH]c4ccccc34)c2c1 Show InChI InChI=1S/C19H18N2/c1-13-6-9-19-17(10-13)15(12-21-19)8-7-14-11-20-18-5-3-2-4-16(14)18/h2-6,9-12,20-21H,7-8H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.28E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of British Columbia Curated by ChEMBL					Assay Description Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay				Bioorg Med Chem Lett 24: 5059-62 (2014) Article DOI: 10.1016/j.bmcl.2014.09.010 BindingDB Entry DOI: 10.7270/Q24J0GQK
					More data for this Ligand-Target Pair
Pyruvate kinase (Staphylococcus aureus (strain MRSA252))	BDBM50029035 (CHEMBL3339200) Show SMILES COc1ccc2[nH]cc(CCc3c[nH]c4ccccc34)c2c1 Show InChI InChI=1S/C19H18N2O/c1-22-15-8-9-19-17(10-15)14(12-21-19)7-6-13-11-20-18-5-3-2-4-16(13)18/h2-5,8-12,20-21H,6-7H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.86E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of British Columbia Curated by ChEMBL					Assay Description Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay				Bioorg Med Chem Lett 24: 5059-62 (2014) Article DOI: 10.1016/j.bmcl.2014.09.010 BindingDB Entry DOI: 10.7270/Q24J0GQK
					More data for this Ligand-Target Pair
Pyruvate kinase (Staphylococcus aureus (strain MRSA252))	BDBM50029019 (CHEMBL3339208) Show SMILES O=C(C(=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 Show InChI InChI=1S/C18H12N2O2/c21-17(13-9-19-15-7-3-1-5-11(13)15)18(22)14-10-20-16-8-4-2-6-12(14)16/h1-10,19-20H	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.02E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of British Columbia Curated by ChEMBL					Assay Description Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay				Bioorg Med Chem Lett 24: 5059-62 (2014) Article DOI: 10.1016/j.bmcl.2014.09.010 BindingDB Entry DOI: 10.7270/Q24J0GQK
					More data for this Ligand-Target Pair
Pyruvate kinase (Staphylococcus aureus (strain MRSA252))	BDBM50029040 (CHEMBL3339198) Show SMILES C(Cc1c[nH]c2ccccc12)c1c[nH]c2ccccc12 Show InChI InChI=1S/C18H16N2/c1-3-7-17-15(5-1)13(11-19-17)9-10-14-12-20-18-8-4-2-6-16(14)18/h1-8,11-12,19-20H,9-10H2	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.73E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of British Columbia Curated by ChEMBL					Assay Description Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay				Bioorg Med Chem Lett 24: 5059-62 (2014) Article DOI: 10.1016/j.bmcl.2014.09.010 BindingDB Entry DOI: 10.7270/Q24J0GQK
					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 (Staphylococcus aureus (strain MRSA252))	BDBM50029017 (CHEMBL3339212) Show SMILES Cc1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1 Show InChI InChI=1S/C19H18N2/c1-13-6-9-17-15(12-21-19(17)10-13)8-7-14-11-20-18-5-3-2-4-16(14)18/h2-6,9-12,20-21H,7-8H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.94E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of British Columbia Curated by ChEMBL					Assay Description Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay				Bioorg Med Chem Lett 24: 5059-62 (2014) Article DOI: 10.1016/j.bmcl.2014.09.010 BindingDB Entry DOI: 10.7270/Q24J0GQK
					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)	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)	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