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Compile Data Set for Download or QSAR

Found 17 hits from Ben-Gurion University of the Negev   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM50181834
PNG
(2-((2S)-2-isopropyl-5-methylcyclohexyl)-5-(2-methy...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c(C2CC(C)CC[C@H]2C(C)C)c(O)c1
Show InChI InChI=1S/C25H42O2/c1-7-8-9-10-13-25(5,6)19-15-22(26)24(23(27)16-19)21-14-18(4)11-12-20(21)17(2)3/h15-18,20-21,26-27H,7-14H2,1-6H3/t18?,20-,21?/m0/s1
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17n/an/an/an/an/an/an/an/a



Ben-Gurion University of the Negev

Curated by ChEMBL


Assay Description
Displacement of [3H]HU243 from CB1 receptor in Sabra rat brain


J Med Chem 49: 1113-7 (2006)


Article DOI: 10.1021/jm050709m
BindingDB Entry DOI: 10.7270/Q2GT5NZJ
More data for this
Ligand-Target Pair
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM50181830
PNG
(2-((6S)-6-isopropyl-3-methylcyclohex-2-enyl)-5-(2-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c(C2C=C(C)CC[C@H]2C(C)C)c(O)c1
Show InChI InChI=1S/C25H40O2/c1-7-8-9-10-13-25(5,6)19-15-22(26)24(23(27)16-19)21-14-18(4)11-12-20(21)17(2)3/h14-17,20-21,26-27H,7-13H2,1-6H3/t20-,21?/m0/s1
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124n/an/an/an/an/an/an/an/a



Ben-Gurion University of the Negev

Curated by ChEMBL


Assay Description
Displacement of [3H]HU243 from CB1 receptor in Sabra rat brain


J Med Chem 49: 1113-7 (2006)


Article DOI: 10.1021/jm050709m
BindingDB Entry DOI: 10.7270/Q2GT5NZJ
More data for this
Ligand-Target Pair
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM50181831
PNG
(2-((2S)-2-isopropyl-5-methylcyclohexyl)-5-pentylbe...)
Show SMILES CCCCCc1cc(O)c(C2CC(C)CC[C@H]2C(C)C)c(O)c1
Show InChI InChI=1S/C21H34O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-15,17-18,22-23H,5-11H2,1-4H3/t15?,17-,18?/m0/s1
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145n/an/an/an/an/an/an/an/a



Ben-Gurion University of the Negev

Curated by ChEMBL


Assay Description
Displacement of [3H]HU243 from CB1 receptor in Sabra rat brain


J Med Chem 49: 1113-7 (2006)


Article DOI: 10.1021/jm050709m
BindingDB Entry DOI: 10.7270/Q2GT5NZJ
More data for this
Ligand-Target Pair
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM50181833
PNG
(2-((6S)-6-isopropyl-3-methylcyclohex-2-enyl)-5-pen...)
Show SMILES CCCCCc1cc(O)c(C2C=C(C)CC[C@H]2C(C)C)c(O)c1
Show InChI InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-14,17-18,22-23H,5-10H2,1-4H3/t17-,18?/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Ben-Gurion University of the Negev

Curated by ChEMBL


Assay Description
Displacement of [3H]HU243 from CB1 receptor in Sabra rat brain


J Med Chem 49: 1113-7 (2006)


Article DOI: 10.1021/jm050709m
BindingDB Entry DOI: 10.7270/Q2GT5NZJ
More data for this
Ligand-Target Pair
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM50318484
PNG
(2-((1R,6R)-6-Isopropenyl-3-methyl-cyclohex-2-enyl)...)
Show SMILES CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1
Show InChI InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Ben-Gurion University of the Negev

Curated by ChEMBL


Assay Description
Displacement of [3H]HU243 from CB1 receptor in Sabra rat brain


J Med Chem 49: 1113-7 (2006)


Article DOI: 10.1021/jm050709m
BindingDB Entry DOI: 10.7270/Q2GT5NZJ
More data for this
Ligand-Target Pair
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM50181832
PNG
(2-((6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-enyl...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c(C2C=C(C)CC[C@H]2C(C)=C)c(O)c1
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-25(5,6)19-15-22(26)24(23(27)16-19)21-14-18(4)11-12-20(21)17(2)3/h14-16,20-21,26-27H,2,7-13H2,1,3-6H3/t20-,21?/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Ben-Gurion University of the Negev

Curated by ChEMBL


Assay Description
Displacement of [3H]HU243 from CB1 receptor in Sabra rat brain


J Med Chem 49: 1113-7 (2006)


Article DOI: 10.1021/jm050709m
BindingDB Entry DOI: 10.7270/Q2GT5NZJ
More data for this
Ligand-Target Pair
Tryptophanase


(Escherichia coli)
BDBM91686
PNG
(N-acetyl tryptophan)
Show SMILES CC(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
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4.80E+7 -1.80n/an/an/an/an/a7.825



Ben-Gurion University of the Negev



Assay Description
Enzyme inhibition assay using tryptophanase.


J Enzyme Inhib Med Chem 24: 350-5 (2009)


Article DOI: 10.1080/14756360802187612
BindingDB Entry DOI: 10.7270/Q2N878DM
More data for this
Ligand-Target Pair
Tryptophanase


(Escherichia coli)
BDBM91687
PNG
(L-tryptophan-ethylester (p-toluene sulfuric acid s...)
Show SMILES CCOC(=O)C([NH3+])Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3/p+1
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5.20E+7 -1.75n/an/an/an/an/a7.825



Ben-Gurion University of the Negev



Assay Description
Enzyme inhibition assay using tryptophanase.


J Enzyme Inhib Med Chem 24: 350-5 (2009)


Article DOI: 10.1080/14756360802187612
BindingDB Entry DOI: 10.7270/Q2N878DM
More data for this
Ligand-Target Pair
Tryptophanase


(Escherichia coli)
BDBM91688
PNG
(S-phenylbenzoquinone tryptophan)
Show SMILES OC(=O)C(Cc1c[nH]c2ccccc12)=Nc1cc(O)c(Sc2ccccc2)cc1O
Show InChI InChI=1S/C23H18N2O4S/c26-20-12-22(30-15-6-2-1-3-7-15)21(27)11-18(20)25-19(23(28)29)10-14-13-24-17-9-5-4-8-16(14)17/h1-9,11-13,24,26-27H,10H2,(H,28,29)/b25-19-
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1.01E+8 -1.36n/an/an/an/an/a7.825



Ben-Gurion University of the Negev



Assay Description
Enzyme inhibition assay using tryptophanase.


J Enzyme Inhib Med Chem 24: 350-5 (2009)


Article DOI: 10.1080/14756360802187612
BindingDB Entry DOI: 10.7270/Q2N878DM
More data for this
Ligand-Target Pair
Tryptophanase


(Escherichia coli)
BDBM91689
PNG
(Alpha-amino-2-(9,10-anthraquinone)-popanoic acid)
Show SMILES NC(Cc1ccc2C(=O)c3ccccc3C(=O)c2c1)C(O)=O
Show InChI InChI=1S/C17H13NO4/c18-14(17(21)22)8-9-5-6-12-13(7-9)16(20)11-4-2-1-3-10(11)15(12)19/h1-7,14H,8,18H2,(H,21,22)
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1.74E+8 -1.04n/an/an/an/an/a7.825



Ben-Gurion University of the Negev



Assay Description
Enzyme inhibition assay using tryptophanase.


J Enzyme Inhib Med Chem 24: 350-5 (2009)


Article DOI: 10.1080/14756360802187612
BindingDB Entry DOI: 10.7270/Q2N878DM
More data for this
Ligand-Target Pair
Autoinducer 2-binding periplasmic protein luxP


(Vibrio harveyi)
BDBM50297525
PNG
((S)-1,2-dihydroxyundecane-3,4-dione | CHEMBL540164)
Show SMILES CCCCCCCC(O)C(=O)C(=O)CO
Show InChI InChI=1S/C11H20O4/c1-2-3-4-5-6-7-9(13)11(15)10(14)8-12/h9,12-13H,2-8H2,1H3
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n/an/an/an/a 1.81E+3n/an/an/an/a



Ben-Gurion University of the Negev

Curated by ChEMBL


Assay Description
Agonist activity at Vibrio harveyi BB170 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing after 5 hrs by luminescence assay


Bioorg Med Chem Lett 19: 3941-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.163
BindingDB Entry DOI: 10.7270/Q2X63N02
More data for this
Ligand-Target Pair
Autoinducer 2-binding periplasmic protein luxP


(Vibrio harveyi)
BDBM50297521
PNG
((S)-1,2-dihydroxyheptane-3,4-dione | CHEMBL539221)
Show SMILES CCCC(O)C(=O)C(=O)CO
Show InChI InChI=1S/C7H12O4/c1-2-3-5(9)7(11)6(10)4-8/h5,8-9H,2-4H2,1H3
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n/an/an/an/a 750n/an/an/an/a



Ben-Gurion University of the Negev

Curated by ChEMBL


Assay Description
Agonist activity at Vibrio harveyi BB170 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing after 5 hrs by luminescence assay


Bioorg Med Chem Lett 19: 3941-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.163
BindingDB Entry DOI: 10.7270/Q2X63N02
More data for this
Ligand-Target Pair
Autoinducer 2-binding periplasmic protein luxP


(Vibrio harveyi)
BDBM50297522
PNG
((S)-1,2-dihydroxyoctane-3,4-dione | CHEMBL539143)
Show SMILES CCCCC(O)C(=O)C(=O)CO
Show InChI InChI=1S/C8H14O4/c1-2-3-4-6(10)8(12)7(11)5-9/h6,9-10H,2-5H2,1H3
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n/an/an/an/a 1.01E+3n/an/an/an/a



Ben-Gurion University of the Negev

Curated by ChEMBL


Assay Description
Agonist activity at Vibrio harveyi BB170 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing after 5 hrs by luminescence assay


Bioorg Med Chem Lett 19: 3941-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.163
BindingDB Entry DOI: 10.7270/Q2X63N02
More data for this
Ligand-Target Pair
Autoinducer 2-binding periplasmic protein luxP


(Vibrio harveyi)
BDBM50165862
PNG
((4S)-4,5-dihydroxypentane-2,3-dione | (S)-4,5-dihy...)
Show SMILES CC(O)C(=O)C(=O)CO
Show InChI InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h3,6-7H,2H2,1H3
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n/an/an/an/a 150n/an/an/an/a



Ben-Gurion University of the Negev

Curated by ChEMBL


Assay Description
Agonist activity at Vibrio harveyi BB170 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing after 5 hrs by luminescence assay


Bioorg Med Chem Lett 19: 3941-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.163
BindingDB Entry DOI: 10.7270/Q2X63N02
More data for this
Ligand-Target Pair
Autoinducer 2-binding periplasmic protein luxP


(Vibrio harveyi)
BDBM50297524
PNG
((S)-1,2-dihydroxydecane-3,4-dione | CHEMBL550518)
Show SMILES CCCCCCC(O)C(=O)C(=O)CO
Show InChI InChI=1S/C10H18O4/c1-2-3-4-5-6-8(12)10(14)9(13)7-11/h8,11-12H,2-7H2,1H3
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n/an/an/an/a 1.52E+3n/an/an/an/a



Ben-Gurion University of the Negev

Curated by ChEMBL


Assay Description
Agonist activity at Vibrio harveyi BB170 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing after 5 hrs by luminescence assay


Bioorg Med Chem Lett 19: 3941-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.163
BindingDB Entry DOI: 10.7270/Q2X63N02
More data for this
Ligand-Target Pair
Autoinducer 2-binding periplasmic protein luxP


(Vibrio harveyi)
BDBM50297523
PNG
((S)-1,2-dihydroxynonane-3,4-dione | CHEMBL562281)
Show SMILES CCCCCC(O)C(=O)C(=O)CO
Show InChI InChI=1S/C9H16O4/c1-2-3-4-5-7(11)9(13)8(12)6-10/h7,10-11H,2-6H2,1H3
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n/an/an/an/a 1.35E+3n/an/an/an/a



Ben-Gurion University of the Negev

Curated by ChEMBL


Assay Description
Agonist activity at Vibrio harveyi BB170 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing after 5 hrs by luminescence assay


Bioorg Med Chem Lett 19: 3941-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.163
BindingDB Entry DOI: 10.7270/Q2X63N02
More data for this
Ligand-Target Pair
Autoinducer 2-binding periplasmic protein luxP


(Vibrio harveyi)
BDBM50297520
PNG
((S)-1,2-dihydroxyhexane-3,4-dione | CHEMBL560745)
Show SMILES CCC(O)C(=O)C(=O)CO
Show InChI InChI=1S/C6H10O4/c1-2-4(8)6(10)5(9)3-7/h4,7-8H,2-3H2,1H3
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n/an/an/an/a 580n/an/an/an/a



Ben-Gurion University of the Negev

Curated by ChEMBL


Assay Description
Agonist activity at Vibrio harveyi BB170 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing after 5 hrs by luminescence assay


Bioorg Med Chem Lett 19: 3941-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.163
BindingDB Entry DOI: 10.7270/Q2X63N02
More data for this
Ligand-Target Pair