Compile Data Set for Download or QSAR

Found 30 hits with Last Name = 'pellock' and Initial = 'sj'   

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
Beta-glucuronidase (Escherichia coli (Enterobacteria))	BDBM163636 (3[(6,8Dimethyl2oxo1,2dihydroquinolin3 yl)methyl]1(...) Show SMILES CCOc1ccc(NC(=S)N(CCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 Show InChI InChI=1S/C23H27N3O3S/c1-4-29-20-7-5-19(6-8-20)24-23(30)26(9-10-27)14-18-13-17-12-15(2)11-16(3)21(17)25-22(18)28/h5-8,11-13,27H,4,9-10,14H2,1-3H3,(H,24,30)(H,25,28)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-glucuronidase (Escherichia coli (Enterobacteria))	BDBM163637 (3[(6,7Dimethyl2oxo1,2dihydroquinolin3yl)methyl]3(2...) Show SMILES COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 Show InChI InChI=1S/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-glucuronidase (Escherichia coli (Enterobacteria))	BDBM163640 (5,11Dimethyl3(piperazin1yl)8thia4,6diazatricyclo[7...) Show SMILES CC1CCc2c(C1)sc1nc(C)nc(N3CCNCC3)c21 Show InChI InChI=1S/C16H22N4S/c1-10-3-4-12-13(9-10)21-16-14(12)15(18-11(2)19-16)20-7-5-17-6-8-20/h10,17H,3-9H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-galactosidase [V151I,I185V] (Clostridium perfringens (Firmicutes))	BDBM163640 (5,11Dimethyl3(piperazin1yl)8thia4,6diazatricyclo[7...) Show SMILES CC1CCc2c(C1)sc1nc(C)nc(N3CCNCC3)c21 Show InChI InChI=1S/C16H22N4S/c1-10-3-4-12-13(9-10)21-16-14(12)15(18-11(2)19-16)20-7-5-17-6-8-20/h10,17H,3-9H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-glucuronidase (Escherichia coli (Enterobacteria))	BDBM163645 (3[(6,8Dimethyl2oxo1Hquinolin3yl)methyl]3(2hydroxye...) Show SMILES Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=S)Nc3ccc(cc3)N3CCOCC3)cc2c1 Show InChI InChI=1S/C25H30N4O3S/c1-17-13-18(2)23-19(14-17)15-20(24(31)27-23)16-29(7-10-30)25(33)26-21-3-5-22(6-4-21)28-8-11-32-12-9-28/h3-6,13-15,30H,7-12,16H2,1-2H3,(H,26,33)(H,27,31)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	610	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-glucuronidase (Escherichia coli (Enterobacteria))	BDBM163641 (1[2(3Fluorophenyl)5H,6H,7H,8Hpyrazolo[3,2b]quinazo...) Show SMILES Fc1cccc(c1)-c1cc2nc3CCCCc3c(N3CCNCC3)n2n1 Show InChI InChI=1S/C20H22FN5/c21-15-5-3-4-14(12-15)18-13-19-23-17-7-2-1-6-16(17)20(26(19)24-18)25-10-8-22-9-11-25/h3-5,12-13,22H,1-2,6-11H2	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-glucuronidase (Escherichia coli (Enterobacteria))	BDBM163638 (1(2Fluorophenyl)3(2hydroxyethyl)3[(6methyl2oxo1,2d...) Show SMILES Cc1ccc2[nH]c(=O)c(CN(CCO)C(=S)Nc3ccccc3F)cc2c1 Show InChI InChI=1S/C20H20FN3O2S/c1-13-6-7-17-14(10-13)11-15(19(26)22-17)12-24(8-9-25)20(27)23-18-5-3-2-4-16(18)21/h2-7,10-11,25H,8-9,12H2,1H3,(H,22,26)(H,23,27)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-galactosidase (Streptococcus agalactiae (Firmicutes))	BDBM163640 (5,11Dimethyl3(piperazin1yl)8thia4,6diazatricyclo[7...) Show SMILES CC1CCc2c(C1)sc1nc(C)nc(N3CCNCC3)c21 Show InChI InChI=1S/C16H22N4S/c1-10-3-4-12-13(9-10)21-16-14(12)15(18-11(2)19-16)20-7-5-17-6-8-20/h10,17H,3-9H2,1-2H3	PDB KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	810	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-glucuronidase (Escherichia coli (Enterobacteria))	BDBM163643 (2[4(2H1,3benzodioxol5ylmethyl)piperazin1yl]N(2,5di...) Show SMILES COC1CCC(OC)C(C1)NC(=O)CN1CCN(Cc2ccc3OCOc3c2)CC1 Show InChI InChI=1S/C22H33N3O5/c1-27-17-4-6-19(28-2)18(12-17)23-22(26)14-25-9-7-24(8-10-25)13-16-3-5-20-21(11-16)30-15-29-20/h3,5,11,17-19H,4,6-10,12-15H2,1-2H3,(H,23,26)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	960	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-galactosidase [V151I,I185V] (Clostridium perfringens (Firmicutes))	BDBM163636 (3[(6,8Dimethyl2oxo1,2dihydroquinolin3 yl)methyl]1(...) Show SMILES CCOc1ccc(NC(=S)N(CCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 Show InChI InChI=1S/C23H27N3O3S/c1-4-29-20-7-5-19(6-8-20)24-23(30)26(9-10-27)14-18-13-17-12-15(2)11-16(3)21(17)25-22(18)28/h5-8,11-13,27H,4,9-10,14H2,1-3H3,(H,24,30)(H,25,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	970	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-galactosidase [V151I,I185V] (Clostridium perfringens (Firmicutes))	BDBM163637 (3[(6,7Dimethyl2oxo1,2dihydroquinolin3yl)methyl]3(2...) Show SMILES COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 Show InChI InChI=1S/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-galactosidase (Streptococcus agalactiae (Firmicutes))	BDBM163636 (3[(6,8Dimethyl2oxo1,2dihydroquinolin3 yl)methyl]1(...) Show SMILES CCOc1ccc(NC(=S)N(CCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 Show InChI InChI=1S/C23H27N3O3S/c1-4-29-20-7-5-19(6-8-20)24-23(30)26(9-10-27)14-18-13-17-12-15(2)11-16(3)21(17)25-22(18)28/h5-8,11-13,27H,4,9-10,14H2,1-3H3,(H,24,30)(H,25,28)	PDB KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-glucuronidase (Escherichia coli (Enterobacteria))	BDBM163639 (Methyl 2({[(6ethyl2oxo1,2dihydroquinolin3yl)methyl...) Show SMILES CCc1ccc2[nH]c(=O)c(CN(CCO)C(=S)Nc3ccccc3C(=O)OC)cc2c1 Show InChI InChI=1S/C23H25N3O4S/c1-3-15-8-9-19-16(12-15)13-17(21(28)24-19)14-26(10-11-27)23(31)25-20-7-5-4-6-18(20)22(29)30-2/h4-9,12-13,27H,3,10-11,14H2,1-2H3,(H,24,28)(H,25,31)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-glucuronidase (Escherichia coli (Enterobacteria))	BDBM163644 (3[(6,8Dimethyl2oxo1Hquinolin3yl)methyl]3(2hydroxye...) Show SMILES Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=S)Nc3ccc(O)cc3)cc2c1 Show InChI InChI=1S/C21H23N3O3S/c1-13-9-14(2)19-15(10-13)11-16(20(27)23-19)12-24(7-8-25)21(28)22-17-3-5-18(26)6-4-17/h3-6,9-11,25-26H,7-8,12H2,1-2H3,(H,22,28)(H,23,27)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-glucuronidase (Escherichia coli (Enterobacteria))	BDBM163642 (Methyl 2amino5[(3chloro4methylphenyl)carbamoyl]4me...) Show SMILES COC(=O)c1c(N)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C Show InChI InChI=1S/C15H15ClN2O3S/c1-7-4-5-9(6-10(7)16)18-14(19)12-8(2)11(13(17)22-12)15(20)21-3/h4-6H,17H2,1-3H3,(H,18,19)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-galactosidase (Streptococcus agalactiae (Firmicutes))	BDBM163641 (1[2(3Fluorophenyl)5H,6H,7H,8Hpyrazolo[3,2b]quinazo...) Show SMILES Fc1cccc(c1)-c1cc2nc3CCCCc3c(N3CCNCC3)n2n1 Show InChI InChI=1S/C20H22FN5/c21-15-5-3-4-14(12-15)18-13-19-23-17-7-2-1-6-16(17)20(26(19)24-18)25-10-8-22-9-11-25/h3-5,12-13,22H,1-2,6-11H2	PDB KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-galactosidase (Streptococcus agalactiae (Firmicutes))	BDBM163637 (3[(6,7Dimethyl2oxo1,2dihydroquinolin3yl)methyl]3(2...) Show SMILES COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 Show InChI InChI=1S/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)	PDB KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-galactosidase [V151I,I185V] (Clostridium perfringens (Firmicutes))	BDBM163641 (1[2(3Fluorophenyl)5H,6H,7H,8Hpyrazolo[3,2b]quinazo...) Show SMILES Fc1cccc(c1)-c1cc2nc3CCCCc3c(N3CCNCC3)n2n1 Show InChI InChI=1S/C20H22FN5/c21-15-5-3-4-14(12-15)18-13-19-23-17-7-2-1-6-16(17)20(26(19)24-18)25-10-8-22-9-11-25/h3-5,12-13,22H,1-2,6-11H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-galactosidase [V151I,I185V] (Clostridium perfringens (Firmicutes))	BDBM163638 (1(2Fluorophenyl)3(2hydroxyethyl)3[(6methyl2oxo1,2d...) Show SMILES Cc1ccc2[nH]c(=O)c(CN(CCO)C(=S)Nc3ccccc3F)cc2c1 Show InChI InChI=1S/C20H20FN3O2S/c1-13-6-7-17-14(10-13)11-15(19(26)22-17)12-24(8-9-25)20(27)23-18-5-3-2-4-16(18)21/h2-7,10-11,25H,8-9,12H2,1H3,(H,22,26)(H,23,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-galactosidase (Streptococcus agalactiae (Firmicutes))	BDBM163638 (1(2Fluorophenyl)3(2hydroxyethyl)3[(6methyl2oxo1,2d...) Show SMILES Cc1ccc2[nH]c(=O)c(CN(CCO)C(=S)Nc3ccccc3F)cc2c1 Show InChI InChI=1S/C20H20FN3O2S/c1-13-6-7-17-14(10-13)11-15(19(26)22-17)12-24(8-9-25)20(27)23-18-5-3-2-4-16(18)21/h2-7,10-11,25H,8-9,12H2,1H3,(H,22,26)(H,23,27)	PDB KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-galactosidase [V151I,I185V] (Clostridium perfringens (Firmicutes))	BDBM163639 (Methyl 2({[(6ethyl2oxo1,2dihydroquinolin3yl)methyl...) Show SMILES CCc1ccc2[nH]c(=O)c(CN(CCO)C(=S)Nc3ccccc3C(=O)OC)cc2c1 Show InChI InChI=1S/C23H25N3O4S/c1-3-15-8-9-19-16(12-15)13-17(21(28)24-19)14-26(10-11-27)23(31)25-20-7-5-4-6-18(20)22(29)30-2/h4-9,12-13,27H,3,10-11,14H2,1-2H3,(H,24,28)(H,25,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Beta-galactosidase (Streptococcus agalactiae (Firmicutes))	BDBM163639 (Methyl 2({[(6ethyl2oxo1,2dihydroquinolin3yl)methyl...) Show SMILES CCc1ccc2[nH]c(=O)c(CN(CCO)C(=S)Nc3ccccc3C(=O)OC)cc2c1 Show InChI InChI=1S/C23H25N3O4S/c1-3-15-8-9-19-16(12-15)13-17(21(28)24-19)14-26(10-11-27)23(31)25-20-7-5-4-6-18(20)22(29)30-2/h4-9,12-13,27H,3,10-11,14H2,1-2H3,(H,24,28)(H,25,31)	PDB KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill					Assay Description Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 µL assay buffer, 5 µL inhibitor solution, 5 µL of 10 nM enz...				Chem Biol 22: 1238-49 (2015) Article DOI: 10.1016/j.chembiol.2015.08.005 BindingDB Entry DOI: 10.7270/Q2Q52NCD
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50527517 (CHEMBL4467477) Show SMILES CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1 |r| Show InChI InChI=1S/C27H46O3/c1-20(11-7-12-22(3)19-28)9-6-10-21(2)13-8-15-27(5)16-14-24-18-25(29)17-23(4)26(24)30-27/h17-18,20-22,28-29H,6-16,19H2,1-5H3/t20-,21+,22?,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a
University of Perugia Curated by ChEMBL					Assay Description Agonist activity at His-tagged PXR-LBD/SRC-1p (unknown origin) expressed in Escherichia coli BL21(DE3) by coactivator recruitment based Alpha-screen ...				J Med Chem 63: 3701-3712 (2020) Article DOI: 10.1021/acs.jmedchem.0c00012 BindingDB Entry DOI: 10.7270/Q23R0X9B
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50527518 (CHEMBL4566561) Show SMILES CC(CO)CCCC(C)CCCC(C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 |r| Show InChI InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3/t20?,21?,22?,29-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a
University of Perugia Curated by ChEMBL					Assay Description Agonist activity at His-tagged PXR-LBD/SRC-1p (unknown origin) expressed in Escherichia coli BL21(DE3) by coactivator recruitment based Alpha-screen ...				J Med Chem 63: 3701-3712 (2020) Article DOI: 10.1021/acs.jmedchem.0c00012 BindingDB Entry DOI: 10.7270/Q23R0X9B
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50527519 (CHEMBL4465140) Show SMILES C[C@@H](CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1)CCCC(C)C(O)=O |r| Show InChI InChI=1S/C27H44O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h17-21,28H,6-16H2,1-5H3,(H,29,30)/t19-,20+,21?,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a
University of Perugia Curated by ChEMBL					Assay Description Agonist activity at His-tagged PXR-LBD/SRC-1p (unknown origin) expressed in Escherichia coli BL21(DE3) by coactivator recruitment based Alpha-screen ...				J Med Chem 63: 3701-3712 (2020) Article DOI: 10.1021/acs.jmedchem.0c00012 BindingDB Entry DOI: 10.7270/Q23R0X9B
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM19993 (CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...) Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a
University of Perugia Curated by ChEMBL					Assay Description Agonist activity at His-tagged PXR-LBD/SRC-1p (unknown origin) expressed in Escherichia coli BL21(DE3) by coactivator recruitment based Alpha-screen ...				J Med Chem 63: 3701-3712 (2020) Article DOI: 10.1021/acs.jmedchem.0c00012 BindingDB Entry DOI: 10.7270/Q23R0X9B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50527520 (CHEMBL4455081) Show SMILES C[C@@H](CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CCCC(C)C(O)=O |r| Show InChI InChI=1S/C29H48O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h19-21,30H,8-18H2,1-7H3,(H,31,32)/t19-,20+,21?,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a
University of Perugia Curated by ChEMBL					Assay Description Agonist activity at His-tagged PXR-LBD/SRC-1p (unknown origin) expressed in Escherichia coli BL21(DE3) by coactivator recruitment based Alpha-screen ...				J Med Chem 63: 3701-3712 (2020) Article DOI: 10.1021/acs.jmedchem.0c00012 BindingDB Entry DOI: 10.7270/Q23R0X9B
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50527521 (CHEMBL4463788) Show SMILES C\C(CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 |r| Show InChI InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13+/t27-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a
University of Perugia Curated by ChEMBL					Assay Description Binding affinity to His-tagged PXR-LBD (unknown origin) expressed in Escherichia coli BL21 Gold by ITC analysis				J Med Chem 63: 3701-3712 (2020) Article DOI: 10.1021/acs.jmedchem.0c00012 BindingDB Entry DOI: 10.7270/Q23R0X9B
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50527521 (CHEMBL4463788) Show SMILES C\C(CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 |r| Show InChI InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13+/t27-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a
University of Perugia Curated by ChEMBL					Assay Description Agonist activity at His-tagged PXR-LBD/SRC-1p (unknown origin) expressed in Escherichia coli BL21(DE3) by coactivator recruitment based Alpha-screen ...				J Med Chem 63: 3701-3712 (2020) Article DOI: 10.1021/acs.jmedchem.0c00012 BindingDB Entry DOI: 10.7270/Q23R0X9B
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50527522 (CHEMBL4441887) Show SMILES [Na;v0+].[Na;v0+].[#6]\[#6](-[#6]-[#6]\[#6]=[#6](/[#6])-[#6](-[#8-])=O)=[#6]/[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#6]-[#6]-c2cc(-[#8]-[#6@@H]-3-[#8]-[#6@@H](-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-3-[#8])-[#6](-[#8-])=O)cc(-[#6])c2-[#8]1 |r| Show InChI InChI=1S/C33H46O10.2Na/c1-19(11-7-13-21(3)30(37)38)9-6-10-20(2)12-8-15-33(5)16-14-23-18-24(17-22(4)28(23)43-33)41-32-27(36)25(34)26(35)29(42-32)31(39)40;;/h9,12-13,17-18,25-27,29,32,34-36H,6-8,10-11,14-16H2,1-5H3,(H,37,38)(H,39,40);;/q;2*+1/p-2/b19-9+,20-12+,21-13+;;/t25-,26-,27+,29-,32+,33+;;/m0../s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a
University of Perugia Curated by ChEMBL					Assay Description Agonist activity at His-tagged PXR-LBD/SRC-1p (unknown origin) expressed in Escherichia coli BL21(DE3) by coactivator recruitment based Alpha-screen ...				J Med Chem 63: 3701-3712 (2020) Article DOI: 10.1021/acs.jmedchem.0c00012 BindingDB Entry DOI: 10.7270/Q23R0X9B
					More data for this Ligand-Target Pair