Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50044547   

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
Accessory gene regulator protein A (Staphylococcus aureus)	BDBM50020375 (CHEMBL3289785) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CSC(=O)[C@H](Cc2ccccc2)NC1=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C |r| Show InChI InChI=1S/C38H58N10O12S/c1-18(2)11-22-33(55)44-24(12-21-9-7-6-8-10-21)38(60)61-17-27(36(58)46-26(16-50)35(57)45-25(15-49)34(56)42-22)47-31(53)20(5)41-32(54)23(13-28(40)51)43-37(59)30(19(3)4)48-29(52)14-39/h6-10,18-20,22-27,30,49-50H,11-17,39H2,1-5H3,(H2,40,51)(H,41,54)(H,42,56)(H,43,59)(H,44,55)(H,45,57)(H,46,58)(H,47,53)(H,48,52)/t20-,22-,23-,24-,25-,26-,27-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Greensboro Curated by ChEMBL					Assay Description Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay				J Nat Prod 77: 1351-8 (2014) Article DOI: 10.1021/np5000704 BindingDB Entry DOI: 10.7270/Q21V5GJD
					More data for this Ligand-Target Pair
Accessory gene regulator protein A (Staphylococcus aureus)	BDBM50020376 (CHEBI:81348 | CHEMBL290932) Show SMILES OCc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 Show InChI InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Greensboro Curated by ChEMBL					Assay Description Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay				J Nat Prod 77: 1351-8 (2014) Article DOI: 10.1021/np5000704 BindingDB Entry DOI: 10.7270/Q21V5GJD
					More data for this Ligand-Target Pair
Accessory gene regulator protein A (Staphylococcus aureus)	BDBM50020377 (CHEMBL3289786) Show SMILES C[C@H](O)Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 |r| Show InChI InChI=1S/C17H14O6/c1-7(18)2-8-3-10-14(12(20)4-8)17(23)15-11(16(10)22)5-9(19)6-13(15)21/h3-7,18-21H,2H2,1H3/t7-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Greensboro Curated by ChEMBL					Assay Description Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay				J Nat Prod 77: 1351-8 (2014) Article DOI: 10.1021/np5000704 BindingDB Entry DOI: 10.7270/Q21V5GJD
					More data for this Ligand-Target Pair
Accessory gene regulator protein A (Staphylococcus aureus)	BDBM11318 (1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9...) Show SMILES Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 Show InChI InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.71E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Greensboro Curated by ChEMBL					Assay Description Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay				J Nat Prod 77: 1351-8 (2014) Article DOI: 10.1021/np5000704 BindingDB Entry DOI: 10.7270/Q21V5GJD
					More data for this Ligand-Target Pair
Accessory gene regulator protein A (Staphylococcus aureus)	BDBM50020378 (CHEMBL3289787) Show SMILES CC(=O)Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 Show InChI InChI=1S/C17H12O6/c1-7(18)2-8-3-10-14(12(20)4-8)17(23)15-11(16(10)22)5-9(19)6-13(15)21/h3-6,19-21H,2H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.98E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Greensboro Curated by ChEMBL					Assay Description Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay				J Nat Prod 77: 1351-8 (2014) Article DOI: 10.1021/np5000704 BindingDB Entry DOI: 10.7270/Q21V5GJD
					More data for this Ligand-Target Pair
Accessory gene regulator protein A (Staphylococcus aureus)	BDBM50020379 (CHEMBL3289788) Show SMILES C[C@@H](O)[C@@H](O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 |r| Show InChI InChI=1S/C17H14O7/c1-6(18)15(22)7-2-9-13(11(20)3-7)17(24)14-10(16(9)23)4-8(19)5-12(14)21/h2-6,15,18-22H,1H3/t6-,15-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.65E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Greensboro Curated by ChEMBL					Assay Description Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay				J Nat Prod 77: 1351-8 (2014) Article DOI: 10.1021/np5000704 BindingDB Entry DOI: 10.7270/Q21V5GJD
					More data for this Ligand-Target Pair
Accessory gene regulator protein A (Staphylococcus aureus)	BDBM50020380 (CHEMBL3289789) Show SMILES CC(=O)C(O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 Show InChI InChI=1S/C17H12O7/c1-6(18)15(22)7-2-9-13(11(20)3-7)17(24)14-10(16(9)23)4-8(19)5-12(14)21/h2-5,15,19-22H,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Greensboro Curated by ChEMBL					Assay Description Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay				J Nat Prod 77: 1351-8 (2014) Article DOI: 10.1021/np5000704 BindingDB Entry DOI: 10.7270/Q21V5GJD
					More data for this Ligand-Target Pair
Accessory gene regulator protein A (Staphylococcus aureus)	BDBM115127 (4,5,7-trihydroxy-9,10-diketo-anthracene-2-carboxyl...) Show SMILES OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 Show InChI InChI=1S/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.06E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Greensboro Curated by ChEMBL					Assay Description Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay				J Nat Prod 77: 1351-8 (2014) Article DOI: 10.1021/np5000704 BindingDB Entry DOI: 10.7270/Q21V5GJD
					More data for this Ligand-Target Pair
Accessory gene regulator protein A (Staphylococcus aureus)	BDBM50312649 (6-chloro-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroa...) Show SMILES OC(=O)c1cc(O)c2C(=O)c3c(O)c(Cl)c(O)cc3C(=O)c2c1 Show InChI InChI=1S/C15H7ClO7/c16-11-8(18)3-6-10(14(11)21)13(20)9-5(12(6)19)1-4(15(22)23)2-7(9)17/h1-3,17-18,21H,(H,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.78E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Greensboro Curated by ChEMBL					Assay Description Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay				J Nat Prod 77: 1351-8 (2014) Article DOI: 10.1021/np5000704 BindingDB Entry DOI: 10.7270/Q21V5GJD
					More data for this Ligand-Target Pair
Accessory gene regulator protein A (Staphylococcus aureus)	BDBM50020389 (CHEMBL3289790) Show SMILES OC(=O)c1cc(O)c2C(=O)c3c(O)c(O)c(O)cc3C(=O)c2c1 Show InChI InChI=1S/C15H8O8/c16-7-2-4(15(22)23)1-5-9(7)13(20)10-6(11(5)18)3-8(17)12(19)14(10)21/h1-3,16-17,19,21H,(H,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Greensboro Curated by ChEMBL					Assay Description Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay				J Nat Prod 77: 1351-8 (2014) Article DOI: 10.1021/np5000704 BindingDB Entry DOI: 10.7270/Q21V5GJD
					More data for this Ligand-Target Pair