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PubMed code 24831513

Compile data set for download or QSAR
Found 35 hits of Enzyme Inhibition Constant Data   
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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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PubMed
0.450 -54.2n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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PubMed
7.5 -47.2n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50180036
PNG
((6aR,10aR)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetra...)
Show SMILES CCCC(C)(C)c1ccc2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13|
Show InChI InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
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13 -45.8n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM113765
PNG
((E)-N-Allyl-6-((1R,2R)-3,3-dimethyl-2-(3-methylbut...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCC=C
Show InChI InChI=1S/C21H33NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h7,9,11,18-19H,1-2,4,8,10,12-15H2,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
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680 -35.8n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM113764
PNG
((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...)
Show SMILES CCCNC(=O)\C=C\CCC(=C)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=C
Show InChI InChI=1S/C21H35NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h9,11,18-19H,2,4,7-8,10,12-15H2,1,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
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1.01E+3 -34.8n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM113766
PNG
((E)-N-(2-Chloroethyl)-6-((1R,2R)-3,3-dimethyl-2-(3...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCCl
Show InChI InChI=1S/C20H32ClNO/c1-15(2)10-11-18-17(14-20(18,4)5)16(3)8-6-7-9-19(23)22-13-12-21/h7,9,17-18H,1,3,6,8,10-14H2,2,4-5H3,(H,22,23)/b9-7+/t17-,18+/m0/s1
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1.43E+3 -33.9n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM113764
PNG
((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...)
Show SMILES CCCNC(=O)\C=C\CCC(=C)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=C
Show InChI InChI=1S/C21H35NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h9,11,18-19H,2,4,7-8,10,12-15H2,1,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
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3.66E+3 -31.6n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM113766
PNG
((E)-N-(2-Chloroethyl)-6-((1R,2R)-3,3-dimethyl-2-(3...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCCl
Show InChI InChI=1S/C20H32ClNO/c1-15(2)10-11-18-17(14-20(18,4)5)16(3)8-6-7-9-19(23)22-13-12-21/h7,9,17-18H,1,3,6,8,10-14H2,2,4-5H3,(H,22,23)/b9-7+/t17-,18+/m0/s1
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3.83E+3 -31.4n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM113768
PNG
((E)-N-(3,4-Dihydroxyphenethyl)-6-((1R,2R)-3,3-dime...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C26H37NO3/c1-18(2)10-12-22-21(17-26(22,4)5)19(3)8-6-7-9-25(30)27-15-14-20-11-13-23(28)24(29)16-20/h7,9,11,13,16,21-22,28-29H,1,3,6,8,10,12,14-15,17H2,2,4-5H3,(H,27,30)/b9-7+/t21-,22+/m0/s1
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6.50E+3 -30.1n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM113765
PNG
((E)-N-Allyl-6-((1R,2R)-3,3-dimethyl-2-(3-methylbut...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCC=C
Show InChI InChI=1S/C21H33NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h7,9,11,18-19H,1-2,4,8,10,12-15H2,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
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8.64E+3 -29.4n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM113768
PNG
((E)-N-(3,4-Dihydroxyphenethyl)-6-((1R,2R)-3,3-dime...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C26H37NO3/c1-18(2)10-12-22-21(17-26(22,4)5)19(3)8-6-7-9-25(30)27-15-14-20-11-13-23(28)24(29)16-20/h7,9,11,13,16,21-22,28-29H,1,3,6,8,10,12,14-15,17H2,2,4-5H3,(H,27,30)/b9-7+/t21-,22+/m0/s1
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>1.00E+4>-29.0n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM113763
PNG
(β-Caryophyllene (1) | β-humulene | (W...)
Show SMILES C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1 |r,c:1|
Show InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1
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>1.00E+4>-29.0n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM113767
PNG
((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...)
Show SMILES COc1cc(CNC(=O)\C=C\CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CCC(C)=C)ccc1O
Show InChI InChI=1S/C26H37NO3/c1-18(2)11-13-22-21(16-26(22,4)5)19(3)9-7-8-10-25(29)27-17-20-12-14-23(28)24(15-20)30-6/h8,10,12,14-15,21-22,28H,1,3,7,9,11,13,16-17H2,2,4-6H3,(H,27,29)/b10-8+/t21-,22+/m0/s1
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>1.00E+4>-29.0n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM113767
PNG
((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...)
Show SMILES COc1cc(CNC(=O)\C=C\CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CCC(C)=C)ccc1O
Show InChI InChI=1S/C26H37NO3/c1-18(2)11-13-22-21(16-26(22,4)5)19(3)9-7-8-10-25(29)27-17-20-12-14-23(28)24(15-20)30-6/h8,10,12,14-15,21-22,28H,1,3,7,9,11,13,16-17H2,2,4-6H3,(H,27,29)/b10-8+/t21-,22+/m0/s1
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>1.00E+4>-29.0n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26739
PNG
(3-(3-carbamoylphenyl)phenyl N-cyclohexylcarbamate ...)
Show SMILES NC(=O)c1cccc(c1)-c1cccc(OC(=O)NC2CCCCC2)c1
Show InChI InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)
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n/an/a 1.20n/an/an/an/a7.637



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 0.05 Units of hFAAH was pre-incubated for 30 min at 37 C with 2 uL of 11a, 11b, 11f at different concentrations (0.01 - 100 uM) or veh...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50029600
PNG
(5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
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n/an/a 68n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50029600
PNG
(5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
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n/an/a 71n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM113768
PNG
((E)-N-(3,4-Dihydroxyphenethyl)-6-((1R,2R)-3,3-dime...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C26H37NO3/c1-18(2)10-12-22-21(17-26(22,4)5)19(3)8-6-7-9-25(30)27-15-14-20-11-13-23(28)24(29)16-20/h7,9,11,13,16,21-22,28-29H,1,3,6,8,10,12,14-15,17H2,2,4-5H3,(H,27,30)/b9-7+/t21-,22+/m0/s1
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n/an/a 800n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM113767
PNG
((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...)
Show SMILES COc1cc(CNC(=O)\C=C\CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CCC(C)=C)ccc1O
Show InChI InChI=1S/C26H37NO3/c1-18(2)11-13-22-21(16-26(22,4)5)19(3)9-7-8-10-25(29)27-17-20-12-14-23(28)24(15-20)30-6/h8,10,12,14-15,21-22,28H,1,3,7,9,11,13,16-17H2,2,4-6H3,(H,27,29)/b10-8+/t21-,22+/m0/s1
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n/an/a 2.20E+3n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM113765
PNG
((E)-N-Allyl-6-((1R,2R)-3,3-dimethyl-2-(3-methylbut...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCC=C
Show InChI InChI=1S/C21H33NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h7,9,11,18-19H,1-2,4,8,10,12-15H2,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
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n/an/a 2.70E+3n/an/an/an/a7.637



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 0.05 Units of hFAAH was pre-incubated for 30 min at 37 C with 2 uL of 11a, 11b, 11f at different concentrations (0.01 - 100 uM) or veh...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM113764
PNG
((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...)
Show SMILES CCCNC(=O)\C=C\CCC(=C)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=C
Show InChI InChI=1S/C21H35NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h9,11,18-19H,2,4,7-8,10,12-15H2,1,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
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n/an/a 6.30E+3n/an/an/an/a7.637



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 0.05 Units of hFAAH was pre-incubated for 30 min at 37 C with 2 uL of 11a, 11b, 11f at different concentrations (0.01 - 100 uM) or veh...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM113767
PNG
((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...)
Show SMILES COc1cc(CNC(=O)\C=C\CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CCC(C)=C)ccc1O
Show InChI InChI=1S/C26H37NO3/c1-18(2)11-13-22-21(16-26(22,4)5)19(3)9-7-8-10-25(29)27-17-20-12-14-23(28)24(15-20)30-6/h8,10,12,14-15,21-22,28H,1,3,7,9,11,13,16-17H2,2,4-6H3,(H,27,29)/b10-8+/t21-,22+/m0/s1
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n/an/a 7.10E+3n/an/an/an/a7.637



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 0.05 Units of hFAAH was pre-incubated for 30 min at 37 C with 2 uL of 11a, 11b, 11f at different concentrations (0.01 - 100 uM) or veh...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM113768
PNG
((E)-N-(3,4-Dihydroxyphenethyl)-6-((1R,2R)-3,3-dime...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C26H37NO3/c1-18(2)10-12-22-21(17-26(22,4)5)19(3)8-6-7-9-25(30)27-15-14-20-11-13-23(28)24(29)16-20/h7,9,11,13,16,21-22,28-29H,1,3,6,8,10,12,14-15,17H2,2,4-5H3,(H,27,30)/b9-7+/t21-,22+/m0/s1
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n/an/a 8.90E+3n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM113768
PNG
((E)-N-(3,4-Dihydroxyphenethyl)-6-((1R,2R)-3,3-dime...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C26H37NO3/c1-18(2)10-12-22-21(17-26(22,4)5)19(3)8-6-7-9-25(30)27-15-14-20-11-13-23(28)24(29)16-20/h7,9,11,13,16,21-22,28-29H,1,3,6,8,10,12,14-15,17H2,2,4-5H3,(H,27,30)/b9-7+/t21-,22+/m0/s1
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n/an/a>1.00E+4n/an/an/an/a7.637



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 0.05 Units of hFAAH was pre-incubated for 30 min at 37 C with 2 uL of 11a, 11b, 11f at different concentrations (0.01 - 100 uM) or veh...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM113763
PNG
(β-Caryophyllene (1) | β-humulene | (W...)
Show SMILES C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1 |r,c:1|
Show InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1
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n/an/a>1.00E+4n/an/an/an/a7.637



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 0.05 Units of hFAAH was pre-incubated for 30 min at 37 C with 2 uL of 11a, 11b, 11f at different concentrations (0.01 - 100 uM) or veh...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM113766
PNG
((E)-N-(2-Chloroethyl)-6-((1R,2R)-3,3-dimethyl-2-(3...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCCl
Show InChI InChI=1S/C20H32ClNO/c1-15(2)10-11-18-17(14-20(18,4)5)16(3)8-6-7-9-19(23)22-13-12-21/h7,9,17-18H,1,3,6,8,10-14H2,2,4-5H3,(H,22,23)/b9-7+/t17-,18+/m0/s1
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n/an/a>1.00E+4n/an/an/an/a7.637



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 0.05 Units of hFAAH was pre-incubated for 30 min at 37 C with 2 uL of 11a, 11b, 11f at different concentrations (0.01 - 100 uM) or veh...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM113767
PNG
((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...)
Show SMILES COc1cc(CNC(=O)\C=C\CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CCC(C)=C)ccc1O
Show InChI InChI=1S/C26H37NO3/c1-18(2)11-13-22-21(16-26(22,4)5)19(3)9-7-8-10-25(29)27-17-20-12-14-23(28)24(15-20)30-6/h8,10,12,14-15,21-22,28H,1,3,7,9,11,13,16-17H2,2,4-6H3,(H,27,29)/b10-8+/t21-,22+/m0/s1
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n/an/a 1.45E+4n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM113765
PNG
((E)-N-Allyl-6-((1R,2R)-3,3-dimethyl-2-(3-methylbut...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCC=C
Show InChI InChI=1S/C21H33NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h7,9,11,18-19H,1-2,4,8,10,12-15H2,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
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n/an/a>5.00E+4n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM113764
PNG
((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...)
Show SMILES CCCNC(=O)\C=C\CCC(=C)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=C
Show InChI InChI=1S/C21H35NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h9,11,18-19H,2,4,7-8,10,12-15H2,1,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
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n/an/a>5.00E+4n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM113763
PNG
(β-Caryophyllene (1) | β-humulene | (W...)
Show SMILES C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1 |r,c:1|
Show InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1
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n/an/a>5.00E+4n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM113763
PNG
(β-Caryophyllene (1) | β-humulene | (W...)
Show SMILES C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1 |r,c:1|
Show InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1
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n/an/a>5.00E+4n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM113766
PNG
((E)-N-(2-Chloroethyl)-6-((1R,2R)-3,3-dimethyl-2-(3...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCCl
Show InChI InChI=1S/C20H32ClNO/c1-15(2)10-11-18-17(14-20(18,4)5)16(3)8-6-7-9-19(23)22-13-12-21/h7,9,17-18H,1,3,6,8,10-14H2,2,4-5H3,(H,22,23)/b9-7+/t17-,18+/m0/s1
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n/an/a>5.00E+4n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM113766
PNG
((E)-N-(2-Chloroethyl)-6-((1R,2R)-3,3-dimethyl-2-(3...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCCl
Show InChI InChI=1S/C20H32ClNO/c1-15(2)10-11-18-17(14-20(18,4)5)16(3)8-6-7-9-19(23)22-13-12-21/h7,9,17-18H,1,3,6,8,10-14H2,2,4-5H3,(H,22,23)/b9-7+/t17-,18+/m0/s1
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n/an/a>5.00E+4n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM113764
PNG
((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...)
Show SMILES CCCNC(=O)\C=C\CCC(=C)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=C
Show InChI InChI=1S/C21H35NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h9,11,18-19H,2,4,7-8,10,12-15H2,1,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
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n/an/a>5.00E+4n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM113765
PNG
((E)-N-Allyl-6-((1R,2R)-3,3-dimethyl-2-(3-methylbut...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCC=C
Show InChI InChI=1S/C21H33NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h7,9,11,18-19H,1-2,4,8,10,12-15H2,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
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n/an/a>5.00E+4n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%