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Compile Data Set for Download or QSAR

Found 166 hits with Last Name = 'redinbo' and Initial = 'mr'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cholinesterases


(Homo sapiens (Human))
BDBM8961
PNG
(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)
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PubMed
6.90 -46.1n/an/an/an/an/a7.422



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/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2N014T9
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM24710
PNG
(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)
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49 -41.3n/an/an/an/an/a7.422



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/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2N014T9
More data for this
Ligand-Target Pair
Beta-glucuronidase (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163636
PNG
(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)
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160n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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 (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163637
PNG
(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)
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210n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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
3D Structure (crystal)
Beta-glucuronidase (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163640
PNG
(5,11Dimethyl3(piperazin1yl)8thia4,6diazatricyclo[7...)
Show SMILES CC1CCc2c(C1)sc1nc(C)nc(N3CCNCC3)c21
Show InChI InChI=1/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
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220n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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
Cholinesterases


(Homo sapiens (Human))
BDBM24709
PNG
(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)
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490 -35.7n/an/an/an/an/a7.422



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/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2N014T9
More data for this
Ligand-Target Pair
Beta-glucuronidase (CpGUS)


(Clostridium perfringens (Firmicutes))
BDBM163640
PNG
(5,11Dimethyl3(piperazin1yl)8thia4,6diazatricyclo[7...)
Show SMILES CC1CCc2c(C1)sc1nc(C)nc(N3CCNCC3)c21
Show InChI InChI=1/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
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540n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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 (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163645
PNG
(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)
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610n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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 (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163641
PNG
(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
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670n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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 (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163638
PNG
(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)
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680n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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 (SaGUS)


(Streptococcus agalactiae (Firmicutes))
BDBM163640
PNG
(5,11Dimethyl3(piperazin1yl)8thia4,6diazatricyclo[7...)
Show SMILES CC1CCc2c(C1)sc1nc(C)nc(N3CCNCC3)c21
Show InChI InChI=1/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
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810n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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 (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163643
PNG
(2[4(2H1,3benzodioxol5ylmethyl)piperazin1yl]N(2,5di...)
Show SMILES COC1CCC(OC)C(C1)NC(=O)CN1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1/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)
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960n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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
3D Structure (crystal)
Beta-glucuronidase (CpGUS)


(Clostridium perfringens (Firmicutes))
BDBM163636
PNG
(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)
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970n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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 (CpGUS)


(Clostridium perfringens (Firmicutes))
BDBM163637
PNG
(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)
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1.10E+3n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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 (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163639
PNG
(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)
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1.40E+3n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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 (SaGUS)


(Streptococcus agalactiae (Firmicutes))
BDBM163636
PNG
(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)
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1.40E+3n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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 (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163644
PNG
(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)
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1.90E+3n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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
3D Structure (crystal)
Beta-glucuronidase (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163642
PNG
(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)
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1.90E+3n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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 (SaGUS)


(Streptococcus agalactiae (Firmicutes))
BDBM163641
PNG
(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
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2.80E+3n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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 (SaGUS)


(Streptococcus agalactiae (Firmicutes))
BDBM163637
PNG
(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)
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3.00E+3n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM24710
PNG
(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)
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5.80E+3 -29.6n/an/an/an/an/a7.422



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/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2N014T9
More data for this
Ligand-Target Pair
Beta-glucuronidase (CpGUS)


(Clostridium perfringens (Firmicutes))
BDBM163641
PNG
(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
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6.10E+3n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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 (CpGUS)


(Clostridium perfringens (Firmicutes))
BDBM163638
PNG
(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)
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7.80E+3n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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 (SaGUS)


(Streptococcus agalactiae (Firmicutes))
BDBM163638
PNG
(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)
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1.10E+4n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM24709
PNG
(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)
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1.71E+4 -26.9n/an/an/an/an/a7.422



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/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2N014T9
More data for this
Ligand-Target Pair
Beta-glucuronidase (CpGUS)


(Clostridium perfringens (Firmicutes))
BDBM163639
PNG
(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)
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2.40E+4n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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 (SaGUS)


(Streptococcus agalactiae (Firmicutes))
BDBM163639
PNG
(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)
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3.60E+4n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 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
Factor XIIa


(Homo sapiens (Human))
BDBM24710
PNG
(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)
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>1.00E+5>-22.6n/an/an/an/an/a7.422



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/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2N014T9
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM8961
PNG
(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)
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>1.00E+5>-22.6n/an/an/an/an/a7.422



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/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2N014T9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Factor XIIa


(Homo sapiens (Human))
BDBM8961
PNG
(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)
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>1.00E+5>-22.6n/an/an/an/an/a7.422



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/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2N014T9
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM24709
PNG
(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)
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>1.00E+5>-22.6n/an/an/an/an/a7.422



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/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2N014T9
More data for this
Ligand-Target Pair
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM229595
PNG
(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
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n/an/a 0.984n/an/an/an/an/an/a



The University of North Carolina at Chapel Hill

US Patent


Assay Description
PheG Assay: Two -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 (β-glucuronidase)


(Homo sapiens (Human))
BDBM316366
PNG
(US9617239, BRITE-354972)
Show SMILES Cc1ccc(Oc2ccc(s2)S(=O)(=O)NCc2cccc3ccccc23)cc1
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n/an/a<1n/an/an/an/an/an/a



North Carolina Central University; The University of North Carolina at Chapel Hill

US Patent




US Patent US9617239 (2017)


BindingDB Entry DOI: 10.7270/Q22B913V
More data for this
Ligand-Target Pair
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM229595
PNG
(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
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n/an/a 1.17n/an/an/an/an/an/a



The University of North Carolina at Chapel Hill

US Patent


Assay Description
PNPG Assay: Two -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
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM21673
PNG
(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
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n/an/a 20n/a 10n/an/a8.022



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
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM21670
PNG
(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
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n/an/a 25n/a 3n/an/a8.022



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 (β-glucuronidase)


(Homo sapiens (Human))
BDBM316459
PNG
(US9617239, BRITE-492802)
Show SMILES Clc1cc(sc1Oc1cccc(c1)N1CCNCC1)S(=O)(=O)NCc1ccc(Cl)cc1
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n/an/a 30n/an/an/an/an/an/a



North Carolina Central University; The University of North Carolina at Chapel Hill

US Patent




US Patent US9617239 (2017)


BindingDB Entry DOI: 10.7270/Q22B913V
More data for this
Ligand-Target Pair
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM316467
PNG
(US9617239, BRITE-492808)
Show SMILES Cc1cccc(CNS(=O)(=O)c2cc(Cl)c(Oc3cccc(c3)N3CCNCC3)s2)c1
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n/an/a 30n/an/an/an/an/an/a



North Carolina Central University; The University of North Carolina at Chapel Hill

US Patent




US Patent US9617239 (2017)


BindingDB Entry DOI: 10.7270/Q22B913V
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM19993
PNG
(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
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n/an/a 40n/a 13n/an/a8.022



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
3D Structure (crystal)
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM316468
PNG
(US9617239, BRITE-492809)
Show SMILES Fc1cccc(CNS(=O)(=O)c2cc(Cl)c(Oc3cccc(c3)N3CCNCC3)s2)c1
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North Carolina Central University; The University of North Carolina at Chapel Hill

US Patent




US Patent US9617239 (2017)


BindingDB Entry DOI: 10.7270/Q22B913V
More data for this
Ligand-Target Pair
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM316461
PNG
(US9617239, BRITE-492805)
Show SMILES Clc1cc(sc1Oc1cccc(c1)N1CCNCC1)S(=O)(=O)NCc1ccccc1Cl
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North Carolina Central University; The University of North Carolina at Chapel Hill

US Patent




US Patent US9617239 (2017)


BindingDB Entry DOI: 10.7270/Q22B913V
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM21671
PNG
(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

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Article
PubMed
n/an/a 63n/a 16n/an/a8.022



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 (β-glucuronidase)


(Homo sapiens (Human))
BDBM316457
PNG
(US9617239, BRITE-492800)
Show SMILES Clc1cc(sc1Oc1cccc(c1)N1CCNCC1)S(=O)(=O)Nc1cccc(Cl)c1
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n/an/a 70n/an/an/an/an/an/a



North Carolina Central University; The University of North Carolina at Chapel Hill

US Patent




US Patent US9617239 (2017)


BindingDB Entry DOI: 10.7270/Q22B913V
More data for this
Ligand-Target Pair
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM316456
PNG
(US9617239, BRITE-492799)
Show SMILES COc1cccc(NS(=O)(=O)c2cc(Cl)c(Oc3cccc(c3)N3CCNCC3)s2)c1
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n/an/a 70n/an/an/an/an/an/a



North Carolina Central University; The University of North Carolina at Chapel Hill

US Patent




US Patent US9617239 (2017)


BindingDB Entry DOI: 10.7270/Q22B913V
More data for this
Ligand-Target Pair
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM316367
PNG
(US9617239, BRITE-355123)
Show SMILES Clc1cc(sc1Oc1cccc(c1)N1CCNCC1)S(=O)(=O)NCc1cccc(Cl)c1
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n/an/a 90n/an/an/an/an/an/a



North Carolina Central University; The University of North Carolina at Chapel Hill

US Patent




US Patent US9617239 (2017)


BindingDB Entry DOI: 10.7270/Q22B913V
More data for this
Ligand-Target Pair
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM316454
PNG
(US9617239, BRITE-492797)
Show SMILES O=S(=O)(NCc1cccc2ccccc12)c1ccc(Oc2cccc(c2)N2CCNCC2)s1
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n/an/a 90n/an/an/an/an/an/a



North Carolina Central University; The University of North Carolina at Chapel Hill

US Patent




US Patent US9617239 (2017)


BindingDB Entry DOI: 10.7270/Q22B913V
More data for this
Ligand-Target Pair
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM316368
PNG
(US9617239, BRITE-355252)
Show SMILES Clc1cc(sc1Oc1cccc(c1)N1CCNCC1)S(=O)(=O)NCc1cccc2ccccc12
PDB

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n/an/a 90n/an/an/an/an/an/a



North Carolina Central University; The University of North Carolina at Chapel Hill

US Patent




US Patent US9617239 (2017)


BindingDB Entry DOI: 10.7270/Q22B913V
More data for this
Ligand-Target Pair
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM316460
PNG
(US9617239, BRITE-492803)
Show SMILES COc1ccc(CNS(=O)(=O)c2cc(Cl)c(Oc3cccc(c3)N3CCNCC3)s2)cc1
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n/an/a 100n/an/an/an/an/an/a



North Carolina Central University; The University of North Carolina at Chapel Hill

US Patent




US Patent US9617239 (2017)


BindingDB Entry DOI: 10.7270/Q22B913V
More data for this
Ligand-Target Pair
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM316369
PNG
(US9617239, BRITE-354975)
Show SMILES O=S(=O)(NCCN1CCCC1)c1ccc(Oc2cccc(c2)N2CCNCC2)s1
PDB

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n/an/a 120n/an/an/an/an/an/a



North Carolina Central University; The University of North Carolina at Chapel Hill

US Patent




US Patent US9617239 (2017)


BindingDB Entry DOI: 10.7270/Q22B913V
More data for this
Ligand-Target Pair
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM316453
PNG
(US9617239, BRITE-492796)
Show SMILES CN(Cc1cccc2ccccc12)S(=O)(=O)c1cc(Cl)c(Oc2cccc(c2)N2CCNCC2)s1
PDB

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n/an/a 120n/an/an/an/an/an/a



North Carolina Central University; The University of North Carolina at Chapel Hill

US Patent




US Patent US9617239 (2017)


BindingDB Entry DOI: 10.7270/Q22B913V
More data for this
Ligand-Target Pair
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