Compile Data Set for Download or QSAR

Found 179 hits with Last Name = 'redinbo' and Initial = 'mr'   

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
Type IV secretion-like conjugative transfer relaxase protein TraI (Escherichia coli (strain SMS-3-5 / SECEC))	BDBM50478336 (Imidobisphosphate | Imidodiphosphate) Show SMILES OP(O)(=O)NP(O)(O)=O Show InChI InChI=1S/H5NO6P2/c2-8(3,4)1-9(5,6)7/h(H5,1,2,3,4,5,6,7)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	KEGG PC cid PC sid PDB UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina Curated by ChEMBL					Assay Description Inhibition of Escherichia coli F plasmid TraI relaxase Y16F mutant assessed as oriT ssDNA cleavage by competitive inhibition assay				Proc Natl Acad Sci U S A 104: 12282-7 (2007) Article DOI: 10.1073/pnas.0702760104 BindingDB Entry DOI: 10.7270/Q2PK0JXD
					More data for this Ligand-Target Pair
Type IV secretion-like conjugative transfer relaxase protein TraI (Escherichia coli (strain SMS-3-5 / SECEC))	BDBM50478336 (Imidobisphosphate | Imidodiphosphate) Show SMILES OP(O)(=O)NP(O)(O)=O Show InChI InChI=1S/H5NO6P2/c2-8(3,4)1-9(5,6)7/h(H5,1,2,3,4,5,6,7)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	KEGG PC cid PC sid PDB UniChem	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina Curated by ChEMBL					Assay Description Inhibition of Escherichia coli F plasmid TraI relaxase Y16F mutant assessed as oriT ssDNA cleavage by uncompetitive inhibition assay				Proc Natl Acad Sci U S A 104: 12282-7 (2007) Article DOI: 10.1073/pnas.0702760104 BindingDB Entry DOI: 10.7270/Q2PK0JXD
					More data for this Ligand-Target Pair
Type IV secretion-like conjugative transfer relaxase protein TraI (Escherichia coli (strain SMS-3-5 / SECEC))	BDBM50115102 ((1-Hydroxy-1-phosphono-ethyl)-phosphonic acid | CH...) Show SMILES CC(O)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina Curated by ChEMBL					Assay Description Inhibition of Escherichia coli F plasmid TraI relaxase Y16F mutant assessed as oriT ssDNA cleavage by competitive inhibition assay				Proc Natl Acad Sci U S A 104: 12282-7 (2007) Article DOI: 10.1073/pnas.0702760104 BindingDB Entry DOI: 10.7270/Q2PK0JXD
					More data for this Ligand-Target Pair
Type IV secretion-like conjugative transfer relaxase protein TraI (Escherichia coli (strain SMS-3-5 / SECEC))	BDBM50216172 ((Dichloro-phosphono-methyl)-phosphonic acid | CHEM...) Show SMILES OP(O)(=O)C(Cl)(Cl)P(O)(O)=O Show InChI InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina Curated by ChEMBL					Assay Description Inhibition of Escherichia coli F plasmid TraI relaxase Y16F mutant assessed as oriT ssDNA cleavage by competitive inhibition assay				Proc Natl Acad Sci U S A 104: 12282-7 (2007) Article DOI: 10.1073/pnas.0702760104 BindingDB Entry DOI: 10.7270/Q2PK0JXD
					More data for this Ligand-Target Pair
Type IV secretion-like conjugative transfer relaxase protein TraI (Escherichia coli (strain SMS-3-5 / SECEC))	BDBM50162816 (CHEMBL180570 | Medronic acid | Methylene diphsphon...) Show SMILES OP(O)(=O)CP(O)(O)=O Show InChI InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina Curated by ChEMBL					Assay Description Inhibition of Escherichia coli F plasmid TraI relaxase Y16F mutant assessed as oriT ssDNA cleavage by competitive inhibition assay				Proc Natl Acad Sci U S A 104: 12282-7 (2007) Article DOI: 10.1073/pnas.0702760104 BindingDB Entry DOI: 10.7270/Q2PK0JXD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	6.90	-46.1	n/a	n/a	n/a	n/a	n/a	7.4	22
University of North Carolina at Chapel Hill					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...				Chem Biol 10: 341-9 (2003) Article DOI: 10.1016/s1074-5521(03)00071-1 BindingDB Entry DOI: 10.7270/Q2N014T9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM24710 (6-chloro-2-methoxyacridin-9-amine | 9-Amino-6-Chlo...) Show SMILES COc1ccc2nc3cc(Cl)ccc3c(N)c2c1 Show InChI InChI=1S/C14H11ClN2O/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3,(H2,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	Article PubMed	49	-41.3	n/a	n/a	n/a	n/a	n/a	7.4	22
University of North Carolina at Chapel Hill					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...				Chem Biol 10: 341-9 (2003) Article DOI: 10.1016/s1074-5521(03)00071-1 BindingDB Entry DOI: 10.7270/Q2N014T9
					More data for this Ligand-Target Pair
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
Acetylcholinesterase (Homo sapiens (Human))	BDBM24709 (6,9-Diamino-2-Ethoxyacridine | 7-ethoxyacridine-3,...) Show SMILES CCOc1ccc2nc3cc(N)ccc3c(N)c2c1 Show InChI InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	490	-35.7	n/a	n/a	n/a	n/a	n/a	7.4	22
University of North Carolina at Chapel Hill					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...				Chem Biol 10: 341-9 (2003) Article DOI: 10.1016/s1074-5521(03)00071-1 BindingDB Entry DOI: 10.7270/Q2N014T9
					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
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM24710 (6-chloro-2-methoxyacridin-9-amine | 9-Amino-6-Chlo...) Show SMILES COc1ccc2nc3cc(Cl)ccc3c(N)c2c1 Show InChI InChI=1S/C14H11ClN2O/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3,(H2,16,17)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	Article PubMed	5.80E+3	-29.6	n/a	n/a	n/a	n/a	n/a	7.4	22
University of North Carolina at Chapel Hill					Assay Description Inhibition constants were calculated by assessment of the reduction in the formation of o-nitrophenol, as monitored by a spectrophotometric assay at ...				Chem Biol 10: 341-9 (2003) Article DOI: 10.1016/s1074-5521(03)00071-1 BindingDB Entry DOI: 10.7270/Q2N014T9
					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
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM24709 (6,9-Diamino-2-Ethoxyacridine | 7-ethoxyacridine-3,...) Show SMILES CCOc1ccc2nc3cc(N)ccc3c(N)c2c1 Show InChI InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	1.71E+4	-26.9	n/a	n/a	n/a	n/a	n/a	7.4	22
University of North Carolina at Chapel Hill					Assay Description Inhibition constants were calculated by assessment of the reduction in the formation of o-nitrophenol, as monitored by a spectrophotometric assay at ...				Chem Biol 10: 341-9 (2003) Article DOI: 10.1016/s1074-5521(03)00071-1 BindingDB Entry DOI: 10.7270/Q2N014T9
					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
Coagulation factor XII (Homo sapiens (Human))	BDBM24710 (6-chloro-2-methoxyacridin-9-amine | 9-Amino-6-Chlo...) Show SMILES COc1ccc2nc3cc(Cl)ccc3c(N)c2c1 Show InChI InChI=1S/C14H11ClN2O/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3,(H2,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.4	22
University of North Carolina at Chapel Hill					Assay Description Inhibition constants were calculated by assessment of the reduction in the formation of o-nitrophenol, as monitored by a spectrophotometric assay at ...				Chem Biol 10: 341-9 (2003) Article DOI: 10.1016/s1074-5521(03)00071-1 BindingDB Entry DOI: 10.7270/Q2N014T9
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM24709 (6,9-Diamino-2-Ethoxyacridine | 7-ethoxyacridine-3,...) Show SMILES CCOc1ccc2nc3cc(N)ccc3c(N)c2c1 Show InChI InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.4	22
University of North Carolina at Chapel Hill					Assay Description Inhibition constants were calculated by assessment of the reduction in the formation of o-nitrophenol, as monitored by a spectrophotometric assay at ...				Chem Biol 10: 341-9 (2003) Article DOI: 10.1016/s1074-5521(03)00071-1 BindingDB Entry DOI: 10.7270/Q2N014T9
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.4	22
University of North Carolina at Chapel Hill					Assay Description Inhibition constants were calculated by assessment of the reduction in the formation of o-nitrophenol, as monitored by a spectrophotometric assay at ...				Chem Biol 10: 341-9 (2003) Article DOI: 10.1016/s1074-5521(03)00071-1 BindingDB Entry DOI: 10.7270/Q2N014T9
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.4	22
University of North Carolina at Chapel Hill					Assay Description Inhibition constants were calculated by assessment of the reduction in the formation of o-nitrophenol, as monitored by a spectrophotometric assay at ...				Chem Biol 10: 341-9 (2003) Article DOI: 10.1016/s1074-5521(03)00071-1 BindingDB Entry DOI: 10.7270/Q2N014T9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-glucuronidase (Homo sapiens (Human))	BDBM229595 (US9334288, 9) Show SMILES C1CCc2c(C1)c(nc1sc3c(nnnc3c21)N1CCNCC1)N1CCOCC1 Show InChI InChI=1S/C20H25N7OS/c1-2-4-14-13(3-1)15-16-17(19(24-25-23-16)26-7-5-21-6-8-26)29-20(15)22-18(14)27-9-11-28-12-10-27/h21H,1-12H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	US Patent	n/a	n/a	0.984	n/a	n/a	n/a	n/a	n/a	n/a
The University of North Carolina at Chapel Hill US Patent					Assay Description PheG Assay: Two ß-glucuronidase activity assays were employed to examine the potency of inhibitors both in vitro and in cell-based studies. An absorb...				US Patent US9334288 (2016) BindingDB Entry DOI: 10.7270/Q270809V
					More data for this Ligand-Target Pair
Beta-glucuronidase (Homo sapiens (Human))	BDBM316366 (US9617239, BRITE-354972) Show SMILES Cc1ccc(Oc2ccc(s2)S(=O)(=O)NCc2cccc3ccccc23)cc1 Show InChI InChI=1S/C22H19NO3S2/c1-16-9-11-19(12-10-16)26-21-13-14-22(27-21)28(24,25)23-15-18-7-4-6-17-5-2-3-8-20(17)18/h2-14,23H,15H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
North Carolina Central University; The University of North Carolina at Chapel Hill US Patent					Assay Description The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by t...				US Patent US9617239 (2017) BindingDB Entry DOI: 10.7270/Q22B913V
					More data for this Ligand-Target Pair
Beta-glucuronidase (Homo sapiens (Human))	BDBM229595 (US9334288, 9) Show SMILES C1CCc2c(C1)c(nc1sc3c(nnnc3c21)N1CCNCC1)N1CCOCC1 Show InChI InChI=1S/C20H25N7OS/c1-2-4-14-13(3-1)15-16-17(19(24-25-23-16)26-7-5-21-6-8-26)29-20(15)22-18(14)27-9-11-28-12-10-27/h21H,1-12H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	US Patent	n/a	n/a	1.17	n/a	n/a	n/a	n/a	n/a	n/a
The University of North Carolina at Chapel Hill US Patent					Assay Description PNPG Assay: Two ß-glucuronidase activity assays were employed to examine the potency of inhibitors both in vitro and in cell-based studies. An absorb...				US Patent US9334288 (2016) BindingDB Entry DOI: 10.7270/Q270809V
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM21673 (N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypent...) Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F Show InChI InChI=1S/C19H12F13NO3S/c20-14(21,22)10-33(37(35,36)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(34,18(27,28)29)16(23,24)17(25,26)19(30,31)32/h1-9,34H,10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	10	n/a	n/a	8.0	22
University of North Carolina at Chapel Hill					Assay Description Polylysine YiO imaging beads (Amersham, GE Healthcare) were coated with histidine-tagged WT PXR LBD. Nonspecific binding sites were blocked with BSA....				Bioorg Med Chem 15: 2156-66 (2007) Article DOI: 10.1016/j.bmc.2006.12.026 BindingDB Entry DOI: 10.7270/Q2PG1Q15
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM21670 (N-[4-(1-cyclohexyl-2,2,2-trifluoro-1-hydroxyethyl)...) Show SMILES OC(C1CCCCC1)(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F Show InChI InChI=1S/C22H23F6NO3S/c23-20(24,25)15-29(33(31,32)19-9-5-2-6-10-19)18-13-11-17(12-14-18)21(30,22(26,27)28)16-7-3-1-4-8-16/h2,5-6,9-14,16,30H,1,3-4,7-8,15H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	3	n/a	n/a	8.0	22
University of North Carolina at Chapel Hill					Assay Description Polylysine YiO imaging beads (Amersham, GE Healthcare) were coated with histidine-tagged WT PXR LBD. Nonspecific binding sites were blocked with BSA....				Bioorg Med Chem 15: 2156-66 (2007) Article DOI: 10.1016/j.bmc.2006.12.026 BindingDB Entry DOI: 10.7270/Q2PG1Q15
					More data for this Ligand-Target Pair
Beta-glucuronidase (Homo sapiens (Human))	BDBM316467 (US9617239, BRITE-492808) Show SMILES Cc1cccc(CNS(=O)(=O)c2cc(Cl)c(Oc3cccc(c3)N3CCNCC3)s2)c1 Show InChI InChI=1S/C22H24ClN3O3S2/c1-16-4-2-5-17(12-16)15-25-31(27,28)21-14-20(23)22(30-21)29-19-7-3-6-18(13-19)26-10-8-24-9-11-26/h2-7,12-14,24-25H,8-11,15H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
North Carolina Central University; The University of North Carolina at Chapel Hill US Patent					Assay Description The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by t...				US Patent US9617239 (2017) BindingDB Entry DOI: 10.7270/Q22B913V
					More data for this Ligand-Target Pair
Beta-glucuronidase (Homo sapiens (Human))	BDBM316459 (US9617239, BRITE-492802) Show SMILES Clc1cc(sc1Oc1cccc(c1)N1CCNCC1)S(=O)(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C21H21Cl2N3O3S2/c22-16-6-4-15(5-7-16)14-25-31(27,28)20-13-19(23)21(30-20)29-18-3-1-2-17(12-18)26-10-8-24-9-11-26/h1-7,12-13,24-25H,8-11,14H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
North Carolina Central University; The University of North Carolina at Chapel Hill US Patent					Assay Description The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by t...				US Patent US9617239 (2017) BindingDB Entry DOI: 10.7270/Q22B913V
					More data for this Ligand-Target Pair
Beta-glucuronidase (Homo sapiens (Human))	BDBM316468 (US9617239, BRITE-492809) Show SMILES Fc1cccc(CNS(=O)(=O)c2cc(Cl)c(Oc3cccc(c3)N3CCNCC3)s2)c1 Show InChI InChI=1S/C21H21ClFN3O3S2/c22-19-13-20(31(27,28)25-14-15-3-1-4-16(23)11-15)30-21(19)29-18-6-2-5-17(12-18)26-9-7-24-8-10-26/h1-6,11-13,24-25H,7-10,14H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
North Carolina Central University; The University of North Carolina at Chapel Hill US Patent					Assay Description The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by t...				US Patent US9617239 (2017) BindingDB Entry DOI: 10.7270/Q22B913V
					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	40	n/a	13	n/a	n/a	8.0	22
University of North Carolina at Chapel Hill					Assay Description Polylysine YiO imaging beads (Amersham, GE Healthcare) were coated with histidine-tagged WT PXR LBD. Nonspecific binding sites were blocked with BSA....				Bioorg Med Chem 15: 2156-66 (2007) Article DOI: 10.1016/j.bmc.2006.12.026 BindingDB Entry DOI: 10.7270/Q2PG1Q15
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-glucuronidase (Homo sapiens (Human))	BDBM316461 (US9617239, BRITE-492805) Show SMILES Clc1cc(sc1Oc1cccc(c1)N1CCNCC1)S(=O)(=O)NCc1ccccc1Cl Show InChI InChI=1S/C21H21Cl2N3O3S2/c22-18-7-2-1-4-15(18)14-25-31(27,28)20-13-19(23)21(30-20)29-17-6-3-5-16(12-17)26-10-8-24-9-11-26/h1-7,12-13,24-25H,8-11,14H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
North Carolina Central University; The University of North Carolina at Chapel Hill US Patent					Assay Description The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by t...				US Patent US9617239 (2017) BindingDB Entry DOI: 10.7270/Q22B913V
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM21671 (N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phen...) Show SMILES OC(c1ccccc1)(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F Show InChI InChI=1S/C22H17F6NO3S/c23-20(24,25)15-29(33(31,32)19-9-5-2-6-10-19)18-13-11-17(12-14-18)21(30,22(26,27)28)16-7-3-1-4-8-16/h1-14,30H,15H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	63	n/a	16	n/a	n/a	8.0	22
University of North Carolina at Chapel Hill					Assay Description Polylysine YiO imaging beads (Amersham, GE Healthcare) were coated with histidine-tagged WT PXR LBD. Nonspecific binding sites were blocked with BSA....				Bioorg Med Chem 15: 2156-66 (2007) Article DOI: 10.1016/j.bmc.2006.12.026 BindingDB Entry DOI: 10.7270/Q2PG1Q15
					More data for this Ligand-Target Pair
Beta-glucuronidase (Homo sapiens (Human))	BDBM316456 (US9617239, BRITE-492799) Show SMILES COc1cccc(NS(=O)(=O)c2cc(Cl)c(Oc3cccc(c3)N3CCNCC3)s2)c1 Show InChI InChI=1S/C21H22ClN3O4S2/c1-28-17-6-2-4-15(12-17)24-31(26,27)20-14-19(22)21(30-20)29-18-7-3-5-16(13-18)25-10-8-23-9-11-25/h2-7,12-14,23-24H,8-11H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
North Carolina Central University; The University of North Carolina at Chapel Hill US Patent					Assay Description The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by t...				US Patent US9617239 (2017) BindingDB Entry DOI: 10.7270/Q22B913V
					More data for this Ligand-Target Pair
Beta-glucuronidase (Homo sapiens (Human))	BDBM316457 (US9617239, BRITE-492800) Show SMILES Clc1cc(sc1Oc1cccc(c1)N1CCNCC1)S(=O)(=O)Nc1cccc(Cl)c1 Show InChI InChI=1S/C20H19Cl2N3O3S2/c21-14-3-1-4-15(11-14)24-30(26,27)19-13-18(22)20(29-19)28-17-6-2-5-16(12-17)25-9-7-23-8-10-25/h1-6,11-13,23-24H,7-10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
North Carolina Central University; The University of North Carolina at Chapel Hill US Patent					Assay Description The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by t...				US Patent US9617239 (2017) BindingDB Entry DOI: 10.7270/Q22B913V
					More data for this Ligand-Target Pair
Beta-glucuronidase (Homo sapiens (Human))	BDBM316367 (US9617239, BRITE-355123) Show SMILES Clc1cc(sc1Oc1cccc(c1)N1CCNCC1)S(=O)(=O)NCc1cccc(Cl)c1 Show InChI InChI=1S/C21H21Cl2N3O3S2/c22-16-4-1-3-15(11-16)14-25-31(27,28)20-13-19(23)21(30-20)29-18-6-2-5-17(12-18)26-9-7-24-8-10-26/h1-6,11-13,24-25H,7-10,14H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
North Carolina Central University; The University of North Carolina at Chapel Hill US Patent					Assay Description The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by t...				US Patent US9617239 (2017) BindingDB Entry DOI: 10.7270/Q22B913V
					More data for this Ligand-Target Pair

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