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PubMed code 20005710

Compile data set for download or QSAR
Found 70 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))
BDBM50305990
PNG
(CHEMBL596388 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES CCC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C21H23ClF4N2O6S3/c1-2-20(14-27-37(33,34)21(24,25)26)9-11-28(12-10-20)36(31,32)18-8-7-15(22)13-19(18)35(29,30)17-6-4-3-5-16(17)23/h3-8,13,27H,2,9-12,14H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50305989
PNG
(CHEMBL596387 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES CC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C20H21ClF4N2O6S3/c1-19(13-26-36(32,33)20(23,24)25)8-10-27(11-9-19)35(30,31)17-7-6-14(21)12-18(17)34(28,29)16-5-3-2-4-15(16)22/h2-7,12,26H,8-11,13H2,1H3
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0.390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306002
PNG
(CHEMBL595705 | N-(6-(5-chloro-2-(4-methoxyphenylsu...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C21H22ClF3N2O7S3/c1-34-15-3-5-16(6-4-15)35(28,29)17-7-2-14(22)12-18(17)36(30,31)27-10-8-20(9-11-27)13-19(20)26-37(32,33)21(23,24)25/h2-7,12,19,26H,8-11,13H2,1H3
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0.650n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50211605
PNG
((S)-N-(1-(4-(4-chloro-2-(2-fluorophenylsulfonyl)ph...)
Show SMILES C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C21H16ClF4NO6S3/c1-13(27-36(32,33)21(24,25)26)14-6-9-16(10-7-14)34(28,29)19-11-8-15(22)12-20(19)35(30,31)18-5-3-2-4-17(18)23/h2-13,27H,1H3/t13-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306008
PNG
(1,1,1-trifluoro-N-(6-(2-(pyridin-2-ylsulfonyl)-5-(...)
Show SMILES FC(F)(F)Oc1ccc(c(c1)S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C20H19F6N3O7S3/c21-19(22,23)36-13-4-5-14(37(30,31)17-3-1-2-8-27-17)15(11-13)38(32,33)29-9-6-18(7-10-29)12-16(18)28-39(34,35)20(24,25)26/h1-5,8,11,16,28H,6-7,9-10,12H2
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306000
PNG
(CHEMBL596133 | N-(6-(5-chloro-2-(2-fluorophenylsul...)
Show SMILES CS(=O)(=O)NC1CC11CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C20H22ClFN2O6S3/c1-31(25,26)23-19-13-20(19)8-10-24(11-9-20)33(29,30)18-12-14(21)6-7-17(18)32(27,28)16-5-3-2-4-15(16)22/h2-7,12,19,23H,8-11,13H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306017
PNG
(CHEMBL604704 | N-((1R,5S,6s)-3-(4-chloro-2-(2-fluo...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@@H]2NS(=O)(=O)C(F)(F)F |r|
Show InChI InChI=1S/C18H15ClF4N2O6S3/c19-10-5-6-15(16(7-10)32(26,27)14-4-2-1-3-13(14)20)33(28,29)25-8-11-12(9-25)17(11)24-34(30,31)18(21,22)23/h1-7,11-12,17,24H,8-9H2/t11-,12+,17+
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306007
PNG
(CHEMBL592896 | N-(6-(5-chloro-2-(pyridin-2-ylsulfo...)
Show SMILES FC(F)(F)S(=O)(=O)NC1CC11CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C19H19ClF3N3O6S3/c20-13-4-5-14(33(27,28)17-3-1-2-8-24-17)15(11-13)34(29,30)26-9-6-18(7-10-26)12-16(18)25-35(31,32)19(21,22)23/h1-5,8,11,16,25H,6-7,9-10,12H2
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1.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306016
PNG
(CHEMBL596579 | N-(6-(4-chloro-2-(2-fluorophenylsul...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C20H19ClF4N2O6S3/c21-13-5-6-16(17(11-13)34(28,29)15-4-2-1-3-14(15)22)35(30,31)27-9-7-19(8-10-27)12-18(19)26-36(32,33)20(23,24)25/h1-6,11,18,26H,7-10,12H2
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1.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306003
PNG
(1,1,1-trifluoro-N-(6-(2-(2-fluorophenylsulfonyl)-5...)
Show SMILES Fc1ccccc1S(=O)(=O)c1ccc(cc1S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
Show InChI InChI=1S/C21H19F7N2O6S3/c22-14-3-1-2-4-15(14)37(31,32)16-6-5-13(20(23,24)25)11-17(16)38(33,34)30-9-7-19(8-10-30)12-18(19)29-39(35,36)21(26,27)28/h1-6,11,18,29H,7-10,12H2
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306005
PNG
(1,1,1-trifluoro-N-(6-(2-(2-fluorophenylsulfonyl)-5...)
Show SMILES Fc1ccccc1S(=O)(=O)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C21H19F7N2O7S3/c22-14-3-1-2-4-15(14)38(31,32)16-6-5-13(37-20(23,24)25)11-17(16)39(33,34)30-9-7-19(8-10-30)12-18(19)29-40(35,36)21(26,27)28/h1-6,11,18,29H,7-10,12H2
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50305993
PNG
(CHEMBL594300 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES OCC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C20H21ClF4N2O7S3/c21-14-5-6-17(18(11-14)35(29,30)16-4-2-1-3-15(16)22)36(31,32)27-9-7-19(13-28,8-10-27)12-26-37(33,34)20(23,24)25/h1-6,11,26,28H,7-10,12-13H2
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306004
PNG
(1,1,1-trifluoro-N-(6-(2-(pyridin-2-ylsulfonyl)-5-(...)
Show SMILES FC(F)(F)c1ccc(c(c1)S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C20H19F6N3O6S3/c21-19(22,23)13-4-5-14(36(30,31)17-3-1-2-8-27-17)15(11-13)37(32,33)29-9-6-18(7-10-29)12-16(18)28-38(34,35)20(24,25)26/h1-5,8,11,16,28H,6-7,9-10,12H2
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50305994
PNG
(CHEMBL593595 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES CC(O)C1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C21H23ClF4N2O7S3/c1-14(29)20(13-27-38(34,35)21(24,25)26)8-10-28(11-9-20)37(32,33)18-7-6-15(22)12-19(18)36(30,31)17-5-3-2-4-16(17)23/h2-7,12,14,27,29H,8-11,13H2,1H3
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5.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50305991
PNG
(CHEMBL595481 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C22H25ClF4N2O6S3/c1-2-9-21(15-28-38(34,35)22(25,26)27)10-12-29(13-11-21)37(32,33)19-8-7-16(23)14-20(19)36(30,31)18-6-4-3-5-17(18)24/h3-8,14,28H,2,9-13,15H2,1H3
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5.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306006
PNG
(CHEMBL603321 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C19H19ClF4N2O6S3/c20-14-5-6-17(18(11-14)33(27,28)16-4-2-1-3-15(16)21)34(29,30)26-9-7-13(8-10-26)12-25-35(31,32)19(22,23)24/h1-6,11,13,25H,7-10,12H2
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5.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306018
PNG
(CHEMBL595460 | N-(((3R,4S)-1-(4-chloro-2-(2-fluoro...)
Show SMILES C[C@H]1CN(CC[C@@H]1CNS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F |r|
Show InChI InChI=1S/C20H21ClF4N2O6S3/c1-13-12-27(9-8-14(13)11-26-36(32,33)20(23,24)25)35(30,31)18-7-6-15(21)10-19(18)34(28,29)17-5-3-2-4-16(17)22/h2-7,10,13-14,26H,8-9,11-12H2,1H3/t13-,14+/m0/s1
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7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50305995
PNG
(CHEMBL593596 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC(F)(CNS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C19H18ClF5N2O6S3/c20-13-5-6-16(17(11-13)34(28,29)15-4-2-1-3-14(15)21)35(30,31)27-9-7-18(22,8-10-27)12-26-36(32,33)19(23,24)25/h1-6,11,26H,7-10,12H2
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7.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306019
PNG
((+/-)-N-(((2S)-1-(4-chloro-2-(2-fluorophenylsulfon...)
Show SMILES C[C@H]1CC(CNS(=O)(=O)C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F |r|
Show InChI InChI=1S/C20H21ClF4N2O6S3/c1-13-10-14(12-26-36(32,33)20(23,24)25)8-9-27(13)35(30,31)18-7-6-15(21)11-19(18)34(28,29)17-5-3-2-4-16(17)22/h2-7,11,13-14,26H,8-10,12H2,1H3/t13-,14?/m0/s1
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306001
PNG
(1,1,1-trifluoro-N-(6-(2-(pyridin-2-ylsulfonyl)phen...)
Show SMILES FC(F)(F)S(=O)(=O)NC1CC11CCN(CC1)S(=O)(=O)c1ccccc1S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C19H20F3N3O6S3/c20-19(21,22)34(30,31)24-16-13-18(16)8-11-25(12-9-18)33(28,29)15-6-2-1-5-14(15)32(26,27)17-7-3-4-10-23-17/h1-7,10,16,24H,8-9,11-13H2
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50305992
PNG
(CHEMBL605932 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES CC(C)C1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C22H25ClF4N2O6S3/c1-15(2)21(14-28-38(34,35)22(25,26)27)9-11-29(12-10-21)37(32,33)19-8-7-16(23)13-20(19)36(30,31)18-6-4-3-5-17(18)24/h3-8,13,15,28H,9-12,14H2,1-2H3
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21n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50305996
PNG
(CHEMBL593838 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)(CC1)C#N
Show InChI InChI=1S/C20H18ClF4N3O6S3/c21-14-5-6-17(18(11-14)35(29,30)16-4-2-1-3-15(16)22)36(31,32)28-9-7-19(12-26,8-10-28)13-27-37(33,34)20(23,24)25/h1-6,11,27H,7-10,13H2
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37.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306012
PNG
(CHEMBL604683 | trans-4-chloro-2-(2-fluorophenylsul...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N[C@H]1CC[C@H](CNS(=O)(=O)C(F)(F)F)CC1 |r,wU:24.26,wD:21.22,(.36,-16.33,;-.98,-15.56,;-2.32,-16.33,;-3.65,-15.57,;-3.65,-14.02,;-2.32,-13.24,;-.98,-14.01,;.35,-13.23,;.74,-14.72,;1.83,-13.62,;.34,-11.7,;-.99,-10.94,;-1.01,-9.41,;-2.35,-8.64,;.33,-8.63,;1.67,-9.39,;1.67,-10.93,;3.01,-11.7,;2.6,-13.17,;4.33,-12.46,;3.76,-10.36,;5.3,-10.34,;6.08,-11.66,;7.61,-11.65,;8.37,-10.31,;9.9,-10.3,;10.66,-8.97,;12.19,-8.95,;12.17,-7.39,;13.52,-8.14,;12.99,-10.26,;14.53,-10.24,;12.24,-11.61,;13.77,-11.58,;7.59,-8.98,;6.04,-8.99,)|
Show InChI InChI=1S/C20H21ClF4N2O6S3/c21-14-7-10-18(19(11-14)34(28,29)17-4-2-1-3-16(17)22)35(30,31)27-15-8-5-13(6-9-15)12-26-36(32,33)20(23,24)25/h1-4,7,10-11,13,15,26-27H,5-6,8-9,12H2/t13-,15-
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43n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306014
PNG
(CHEMBL594536 | N-(2-(1-(4-chloro-2-(2-fluorophenyl...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CC(CCNS(=O)(=O)C(F)(F)F)C1
Show InChI InChI=1S/C18H17ClF4N2O6S3/c19-13-5-6-16(17(9-13)32(26,27)15-4-2-1-3-14(15)20)33(28,29)25-10-12(11-25)7-8-24-34(30,31)18(21,22)23/h1-6,9,12,24H,7-8,10-11H2
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92n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306000
PNG
(CHEMBL596133 | N-(6-(5-chloro-2-(2-fluorophenylsul...)
Show SMILES CS(=O)(=O)NC1CC11CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C20H22ClFN2O6S3/c1-31(25,26)23-19-13-20(19)8-10-24(11-9-20)33(29,30)18-12-14(21)6-7-17(18)32(27,28)16-5-3-2-4-15(16)22/h2-7,12,19,23H,8-11,13H2,1H3
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122n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306013
PNG
(4-chloro-2-(2-fluorophenylsulfonyl)-N-(4-(trifluor...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)NCCCCNS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C17H17ClF4N2O6S3/c18-12-7-8-15(16(11-12)31(25,26)14-6-2-1-5-13(14)19)32(27,28)23-9-3-4-10-24-33(29,30)17(20,21)22/h1-2,5-8,11,23-24H,3-4,9-10H2
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180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50305998
PNG
(CHEMBL607032 | N-((4-(aminomethyl)-1-(4-chloro-2-(...)
Show SMILES NCC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C20H22ClF4N3O6S3/c21-14-5-6-17(18(11-14)35(29,30)16-4-2-1-3-15(16)22)36(31,32)28-9-7-19(12-26,8-10-28)13-27-37(33,34)20(23,24)25/h1-6,11,27H,7-10,12-13,26H2
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203n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306011
PNG
(CHEMBL594513 | trans-4-chloro-2-(2-fluorophenylsul...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N[C@H]1CC[C@@H](CC1)NS(=O)(=O)C(F)(F)F |r,wU:21.22,wD:24.29,(14.6,-12.36,;13.26,-11.59,;11.92,-12.36,;10.59,-11.59,;10.59,-10.05,;11.92,-9.28,;13.25,-10.04,;14.59,-9.27,;14.98,-10.75,;16.07,-9.66,;14.58,-7.73,;13.25,-6.98,;13.24,-5.44,;11.9,-4.68,;14.57,-4.66,;15.91,-5.42,;15.91,-6.96,;17.25,-7.73,;16.84,-9.21,;18.57,-8.49,;18.01,-6.39,;19.55,-6.37,;20.29,-5.03,;21.83,-5.02,;22.62,-6.34,;21.85,-7.68,;20.32,-7.7,;24.15,-6.37,;24.95,-5.05,;23.62,-4.25,;24.97,-3.51,;26.49,-5.09,;27.29,-3.77,;27.23,-6.43,;28.02,-5.12,)|
Show InChI InChI=1S/C19H19ClF4N2O6S3/c20-12-5-10-17(18(11-12)33(27,28)16-4-2-1-3-15(16)21)34(29,30)25-13-6-8-14(9-7-13)26-35(31,32)19(22,23)24/h1-5,10-11,13-14,25-26H,6-9H2/t13-,14-
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234n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50305999
PNG
(CHEMBL595913 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)(CC1)c1ccccc1
Show InChI InChI=1S/C25H23ClF4N2O6S3/c26-19-10-11-22(23(16-19)39(33,34)21-9-5-4-8-20(21)27)40(35,36)32-14-12-24(13-15-32,18-6-2-1-3-7-18)17-31-41(37,38)25(28,29)30/h1-11,16,31H,12-15,17H2
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350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50306019
PNG
((+/-)-N-(((2S)-1-(4-chloro-2-(2-fluorophenylsulfon...)
Show SMILES C[C@H]1CC(CNS(=O)(=O)C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F |r|
Show InChI InChI=1S/C20H21ClF4N2O6S3/c1-13-10-14(12-26-36(32,33)20(23,24)25)8-9-27(13)35(30,31)18-7-6-15(21)11-19(18)34(28,29)17-5-3-2-4-16(17)22/h2-7,11,13-14,26H,8-10,12H2,1H3/t13-,14?/m0/s1
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560n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306015
PNG
(8-(4-chloro-2-(2-fluorophenylsulfonyl)phenylsulfon...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC2(CCN(C2)S(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C21H21ClF4N2O6S3/c22-15-5-6-18(19(13-15)35(29,30)17-4-2-1-3-16(17)23)36(31,32)27-10-7-20(8-11-27)9-12-28(14-20)37(33,34)21(24,25)26/h1-6,13H,7-12,14H2
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750n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50306013
PNG
(4-chloro-2-(2-fluorophenylsulfonyl)-N-(4-(trifluor...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)NCCCCNS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C17H17ClF4N2O6S3/c18-12-7-8-15(16(11-12)31(25,26)14-6-2-1-5-13(14)19)32(27,28)23-9-3-4-10-24-33(29,30)17(20,21)22/h1-2,5-8,11,23-24H,3-4,9-10H2
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900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306010
PNG
(CHEMBL595452 | cis-4-chloro-2-(2-fluorophenylsulfo...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N[C@H]1CC[C@H](CC1)NS(=O)(=O)C(F)(F)F |r,wU:21.22,24.29,(-5.42,-13.01,;-6.76,-12.25,;-8.1,-13.02,;-9.43,-12.25,;-9.43,-10.7,;-8.1,-9.93,;-6.77,-10.7,;-5.43,-9.92,;-5.04,-11.4,;-3.95,-10.31,;-5.44,-8.38,;-6.77,-7.63,;-6.78,-6.09,;-8.12,-5.33,;-5.45,-5.31,;-4.11,-6.08,;-4.11,-7.61,;-2.77,-8.38,;-3.18,-9.86,;-1.45,-9.15,;-2.01,-7.04,;-.47,-7.02,;.27,-5.68,;1.81,-5.67,;2.6,-7,;1.83,-8.34,;.3,-8.35,;4.13,-7.03,;4.93,-5.71,;3.6,-4.9,;4.95,-4.16,;6.47,-5.74,;7.27,-4.42,;7.21,-7.09,;8,-5.77,)|
Show InChI InChI=1S/C19H19ClF4N2O6S3/c20-12-5-10-17(18(11-12)33(27,28)16-4-2-1-3-15(16)21)34(29,30)25-13-6-8-14(9-7-13)26-35(31,32)19(22,23)24/h1-5,10-11,13-14,25-26H,6-9H2/t13-,14+
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1.29E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50211605
PNG
((S)-N-(1-(4-(4-chloro-2-(2-fluorophenylsulfonyl)ph...)
Show SMILES C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C21H16ClF4NO6S3/c1-13(27-36(32,33)21(24,25)26)14-6-9-16(10-7-14)34(28,29)19-11-8-15(22)12-20(19)35(30,31)18-5-3-2-4-17(18)23/h2-13,27H,1H3/t13-/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50306011
PNG
(CHEMBL594513 | trans-4-chloro-2-(2-fluorophenylsul...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N[C@H]1CC[C@@H](CC1)NS(=O)(=O)C(F)(F)F |r,wU:21.22,wD:24.29,(14.6,-12.36,;13.26,-11.59,;11.92,-12.36,;10.59,-11.59,;10.59,-10.05,;11.92,-9.28,;13.25,-10.04,;14.59,-9.27,;14.98,-10.75,;16.07,-9.66,;14.58,-7.73,;13.25,-6.98,;13.24,-5.44,;11.9,-4.68,;14.57,-4.66,;15.91,-5.42,;15.91,-6.96,;17.25,-7.73,;16.84,-9.21,;18.57,-8.49,;18.01,-6.39,;19.55,-6.37,;20.29,-5.03,;21.83,-5.02,;22.62,-6.34,;21.85,-7.68,;20.32,-7.7,;24.15,-6.37,;24.95,-5.05,;23.62,-4.25,;24.97,-3.51,;26.49,-5.09,;27.29,-3.77,;27.23,-6.43,;28.02,-5.12,)|
Show InChI InChI=1S/C19H19ClF4N2O6S3/c20-12-5-10-17(18(11-12)33(27,28)16-4-2-1-3-15(16)21)34(29,30)25-13-6-8-14(9-7-13)26-35(31,32)19(22,23)24/h1-5,10-11,13-14,25-26H,6-9H2/t13-,14-
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1.62E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50306017
PNG
(CHEMBL604704 | N-((1R,5S,6s)-3-(4-chloro-2-(2-fluo...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@@H]2NS(=O)(=O)C(F)(F)F |r|
Show InChI InChI=1S/C18H15ClF4N2O6S3/c19-10-5-6-15(16(7-10)32(26,27)14-4-2-1-3-13(14)20)33(28,29)25-8-11-12(9-25)17(11)24-34(30,31)18(21,22)23/h1-7,11-12,17,24H,8-9H2/t11-,12+,17+
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2.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50305997
PNG
(CHEMBL593823 | allyl(1-(4-chloro-2-(2-fluorophenyl...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CNC(=O)OCC=C)(CNS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C24H26ClF4N3O8S3/c1-2-13-40-22(33)30-15-23(16-31-43(38,39)24(27,28)29)9-11-32(12-10-23)42(36,37)20-8-7-17(25)14-21(20)41(34,35)19-6-4-3-5-18(19)26/h2-8,14,31H,1,9-13,15-16H2,(H,30,33)
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2.46E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50306014
PNG
(CHEMBL594536 | N-(2-(1-(4-chloro-2-(2-fluorophenyl...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CC(CCNS(=O)(=O)C(F)(F)F)C1
Show InChI InChI=1S/C18H17ClF4N2O6S3/c19-13-5-6-16(17(9-13)32(26,27)15-4-2-1-3-14(15)20)33(28,29)25-10-12(11-25)7-8-24-34(30,31)18(21,22)23/h1-6,9,12,24H,7-8,10-11H2
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2.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50306018
PNG
(CHEMBL595460 | N-(((3R,4S)-1-(4-chloro-2-(2-fluoro...)
Show SMILES C[C@H]1CN(CC[C@@H]1CNS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F |r|
Show InChI InChI=1S/C20H21ClF4N2O6S3/c1-13-12-27(9-8-14(13)11-26-36(32,33)20(23,24)25)35(30,31)18-7-6-15(21)10-19(18)34(28,29)17-5-3-2-4-16(17)22/h2-7,10,13-14,26H,8-9,11-12H2,1H3/t13-,14+/m0/s1
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2.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50306016
PNG
(CHEMBL596579 | N-(6-(4-chloro-2-(2-fluorophenylsul...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C20H19ClF4N2O6S3/c21-13-5-6-16(17(11-13)34(28,29)15-4-2-1-3-14(15)22)35(30,31)27-9-7-19(8-10-27)12-18(19)26-36(32,33)20(23,24)25/h1-6,11,18,26H,7-10,12H2
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2.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306009
PNG
(CHEMBL595451 | N-(1-(4-chloro-2-(2-fluorophenylsul...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC(C1)NS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C17H15ClF4N2O6S3/c18-11-5-6-15(16(9-11)31(25,26)14-4-2-1-3-13(14)19)32(27,28)24-8-7-12(10-24)23-33(29,30)17(20,21)22/h1-6,9,12,23H,7-8,10H2
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2.95E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50305989
PNG
(CHEMBL596387 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES CC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C20H21ClF4N2O6S3/c1-19(13-26-36(32,33)20(23,24)25)8-10-27(11-9-19)35(30,31)17-7-6-14(21)12-18(17)34(28,29)16-5-3-2-4-15(16)22/h2-7,12,26H,8-11,13H2,1H3
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4.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50306006
PNG
(CHEMBL603321 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C19H19ClF4N2O6S3/c20-14-5-6-17(18(11-14)33(27,28)16-4-2-1-3-15(16)21)34(29,30)26-9-7-13(8-10-26)12-25-35(31,32)19(22,23)24/h1-6,11,13,25H,7-10,12H2
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>5.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50306010
PNG
(CHEMBL595452 | cis-4-chloro-2-(2-fluorophenylsulfo...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N[C@H]1CC[C@H](CC1)NS(=O)(=O)C(F)(F)F |r,wU:21.22,24.29,(-5.42,-13.01,;-6.76,-12.25,;-8.1,-13.02,;-9.43,-12.25,;-9.43,-10.7,;-8.1,-9.93,;-6.77,-10.7,;-5.43,-9.92,;-5.04,-11.4,;-3.95,-10.31,;-5.44,-8.38,;-6.77,-7.63,;-6.78,-6.09,;-8.12,-5.33,;-5.45,-5.31,;-4.11,-6.08,;-4.11,-7.61,;-2.77,-8.38,;-3.18,-9.86,;-1.45,-9.15,;-2.01,-7.04,;-.47,-7.02,;.27,-5.68,;1.81,-5.67,;2.6,-7,;1.83,-8.34,;.3,-8.35,;4.13,-7.03,;4.93,-5.71,;3.6,-4.9,;4.95,-4.16,;6.47,-5.74,;7.27,-4.42,;7.21,-7.09,;8,-5.77,)|
Show InChI InChI=1S/C19H19ClF4N2O6S3/c20-12-5-10-17(18(11-12)33(27,28)16-4-2-1-3-15(16)21)34(29,30)25-13-6-8-14(9-7-13)26-35(31,32)19(22,23)24/h1-5,10-11,13-14,25-26H,6-9H2/t13-,14+
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6.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50306009
PNG
(CHEMBL595451 | N-(1-(4-chloro-2-(2-fluorophenylsul...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC(C1)NS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C17H15ClF4N2O6S3/c18-11-5-6-15(16(9-11)31(25,26)14-4-2-1-3-13(14)19)32(27,28)24-8-7-12(10-24)23-33(29,30)17(20,21)22/h1-6,9,12,23H,7-8,10H2
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9.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50306012
PNG
(CHEMBL604683 | trans-4-chloro-2-(2-fluorophenylsul...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N[C@H]1CC[C@H](CNS(=O)(=O)C(F)(F)F)CC1 |r,wU:24.26,wD:21.22,(.36,-16.33,;-.98,-15.56,;-2.32,-16.33,;-3.65,-15.57,;-3.65,-14.02,;-2.32,-13.24,;-.98,-14.01,;.35,-13.23,;.74,-14.72,;1.83,-13.62,;.34,-11.7,;-.99,-10.94,;-1.01,-9.41,;-2.35,-8.64,;.33,-8.63,;1.67,-9.39,;1.67,-10.93,;3.01,-11.7,;2.6,-13.17,;4.33,-12.46,;3.76,-10.36,;5.3,-10.34,;6.08,-11.66,;7.61,-11.65,;8.37,-10.31,;9.9,-10.3,;10.66,-8.97,;12.19,-8.95,;12.17,-7.39,;13.52,-8.14,;12.99,-10.26,;14.53,-10.24,;12.24,-11.61,;13.77,-11.58,;7.59,-8.98,;6.04,-8.99,)|
Show InChI InChI=1S/C20H21ClF4N2O6S3/c21-14-7-10-18(19(11-14)34(28,29)17-4-2-1-3-16(17)22)35(30,31)27-15-8-5-13(6-9-15)12-26-36(32,33)20(23,24)25/h1-4,7,10-11,13,15,26-27H,5-6,8-9,12H2/t13-,15-
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50306015
PNG
(8-(4-chloro-2-(2-fluorophenylsulfonyl)phenylsulfon...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC2(CCN(C2)S(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C21H21ClF4N2O6S3/c22-15-5-6-18(19(13-15)35(29,30)17-4-2-1-3-16(17)23)36(31,32)27-10-7-20(8-11-27)9-12-28(14-20)37(33,34)21(24,25)26/h1-6,13H,7-12,14H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50305999
PNG
(CHEMBL595913 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)(CC1)c1ccccc1
Show InChI InChI=1S/C25H23ClF4N2O6S3/c26-19-10-11-22(23(16-19)39(33,34)21-9-5-4-8-20(21)27)40(35,36)32-14-12-24(13-15-32,18-6-2-1-3-7-18)17-31-41(37,38)25(28,29)30/h1-11,16,31H,12-15,17H2
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n/an/a 300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50305996
PNG
(CHEMBL593838 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)(CC1)C#N
Show InChI InChI=1S/C20H18ClF4N3O6S3/c21-14-5-6-17(18(11-14)35(29,30)16-4-2-1-3-15(16)22)36(31,32)28-9-7-19(12-26,8-10-28)13-27-37(33,34)20(23,24)25/h1-6,11,27H,7-10,13H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50305993
PNG
(CHEMBL594300 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES OCC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C20H21ClF4N2O7S3/c21-14-5-6-17(18(11-14)35(29,30)16-4-2-1-3-15(16)22)36(31,32)27-9-7-19(13-28,8-10-27)12-26-37(33,34)20(23,24)25/h1-6,11,26,28H,7-10,12-13H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50305994
PNG
(CHEMBL593595 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES CC(O)C1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C21H23ClF4N2O7S3/c1-14(29)20(13-27-38(34,35)21(24,25)26)8-10-28(11-9-20)37(32,33)18-7-6-15(22)12-19(18)36(30,31)17-5-3-2-4-16(17)23/h2-7,12,14,27,29H,8-11,13H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50306003
PNG
(1,1,1-trifluoro-N-(6-(2-(2-fluorophenylsulfonyl)-5...)
Show SMILES Fc1ccccc1S(=O)(=O)c1ccc(cc1S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
Show InChI InChI=1S/C21H19F7N2O6S3/c22-14-3-1-2-4-15(14)37(31,32)16-6-5-13(20(23,24)25)11-17(16)38(33,34)30-9-7-19(8-10-30)12-18(19)29-39(35,36)21(26,27)28/h1-6,11,18,29H,7-10,12H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50306004
PNG
(1,1,1-trifluoro-N-(6-(2-(pyridin-2-ylsulfonyl)-5-(...)
Show SMILES FC(F)(F)c1ccc(c(c1)S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C20H19F6N3O6S3/c21-19(22,23)13-4-5-14(36(30,31)17-3-1-2-8-27-17)15(11-13)37(32,33)29-9-6-18(7-10-29)12-16(18)28-38(34,35)20(24,25)26/h1-5,8,11,16,28H,6-7,9-10,12H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50306002
PNG
(CHEMBL595705 | N-(6-(5-chloro-2-(4-methoxyphenylsu...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C21H22ClF3N2O7S3/c1-34-15-3-5-16(6-4-15)35(28,29)17-7-2-14(22)12-18(17)36(30,31)27-10-8-20(9-11-27)13-19(20)26-37(32,33)21(23,24)25/h2-7,12,19,26H,8-11,13H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50305989
PNG
(CHEMBL596387 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES CC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C20H21ClF4N2O6S3/c1-19(13-26-36(32,33)20(23,24)25)8-10-27(11-9-19)35(30,31)17-7-6-14(21)12-18(17)34(28,29)16-5-3-2-4-15(16)22/h2-7,12,26H,8-11,13H2,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50306016
PNG
(CHEMBL596579 | N-(6-(4-chloro-2-(2-fluorophenylsul...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C20H19ClF4N2O6S3/c21-13-5-6-16(17(11-13)34(28,29)15-4-2-1-3-14(15)22)35(30,31)27-9-7-19(8-10-27)12-18(19)26-36(32,33)20(23,24)25/h1-6,11,18,26H,7-10,12H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50305991
PNG
(CHEMBL595481 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C22H25ClF4N2O6S3/c1-2-9-21(15-28-38(34,35)22(25,26)27)10-12-29(13-11-21)37(32,33)19-8-7-16(23)14-20(19)36(30,31)18-6-4-3-5-17(18)24/h3-8,14,28H,2,9-13,15H2,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50305992
PNG
(CHEMBL605932 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES CC(C)C1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C22H25ClF4N2O6S3/c1-15(2)21(14-28-38(34,35)22(25,26)27)9-11-29(12-10-21)37(32,33)19-8-7-16(23)13-20(19)36(30,31)18-6-4-3-5-17(18)24/h3-8,13,15,28H,9-12,14H2,1-2H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50305990
PNG
(CHEMBL596388 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES CCC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C21H23ClF4N2O6S3/c1-2-20(14-27-37(33,34)21(24,25)26)9-11-28(12-10-20)36(31,32)18-8-7-15(22)13-19(18)35(29,30)17-6-4-3-5-16(17)23/h3-8,13,27H,2,9-12,14H2,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50211605
PNG
((S)-N-(1-(4-(4-chloro-2-(2-fluorophenylsulfonyl)ph...)
Show SMILES C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C21H16ClF4NO6S3/c1-13(27-36(32,33)21(24,25)26)14-6-9-16(10-7-14)34(28,29)19-11-8-15(22)12-20(19)35(30,31)18-5-3-2-4-17(18)23/h2-13,27H,1H3/t13-/m0/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50305995
PNG
(CHEMBL593596 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC(F)(CNS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C19H18ClF5N2O6S3/c20-13-5-6-16(17(11-13)34(28,29)15-4-2-1-3-14(15)21)35(30,31)27-9-7-18(22,8-10-27)12-26-36(32,33)19(23,24)25/h1-6,11,26H,7-10,12H2
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n/an/a 7.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50306000
PNG
(CHEMBL596133 | N-(6-(5-chloro-2-(2-fluorophenylsul...)
Show SMILES CS(=O)(=O)NC1CC11CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C20H22ClFN2O6S3/c1-31(25,26)23-19-13-20(19)8-10-24(11-9-20)33(29,30)18-12-14(21)6-7-17(18)32(27,28)16-5-3-2-4-15(16)22/h2-7,12,19,23H,8-11,13H2,1H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50305997
PNG
(CHEMBL593823 | allyl(1-(4-chloro-2-(2-fluorophenyl...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CNC(=O)OCC=C)(CNS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C24H26ClF4N3O8S3/c1-2-13-40-22(33)30-15-23(16-31-43(38,39)24(27,28)29)9-11-32(12-10-23)42(36,37)20-8-7-17(25)14-21(20)41(34,35)19-6-4-3-5-18(19)26/h2-8,14,31H,1,9-13,15-16H2,(H,30,33)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50306000
PNG
(CHEMBL596133 | N-(6-(5-chloro-2-(2-fluorophenylsul...)
Show SMILES CS(=O)(=O)NC1CC11CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C20H22ClFN2O6S3/c1-31(25,26)23-19-13-20(19)8-10-24(11-9-20)33(29,30)18-12-14(21)6-7-17(18)32(27,28)16-5-3-2-4-15(16)22/h2-7,12,19,23H,8-11,13H2,1H3
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n/an/a 1.30E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50306006
PNG
(CHEMBL603321 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C19H19ClF4N2O6S3/c20-14-5-6-17(18(11-14)33(27,28)16-4-2-1-3-15(16)21)34(29,30)26-9-7-13(8-10-26)12-25-35(31,32)19(22,23)24/h1-6,11,13,25H,7-10,12H2
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n/an/a 1.40E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50306007
PNG
(CHEMBL592896 | N-(6-(5-chloro-2-(pyridin-2-ylsulfo...)
Show SMILES FC(F)(F)S(=O)(=O)NC1CC11CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C19H19ClF3N3O6S3/c20-13-4-5-14(33(27,28)17-3-1-2-8-24-17)15(11-13)34(29,30)26-9-6-18(7-10-26)12-16(18)25-35(31,32)19(21,22)23/h1-5,8,11,16,25H,6-7,9-10,12H2
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n/an/a 1.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50305998
PNG
(CHEMBL607032 | N-((4-(aminomethyl)-1-(4-chloro-2-(...)
Show SMILES NCC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C20H22ClF4N3O6S3/c21-14-5-6-17(18(11-14)35(29,30)16-4-2-1-3-15(16)22)36(31,32)28-9-7-19(12-26,8-10-28)13-27-37(33,34)20(23,24)25/h1-6,11,27H,7-10,12-13,26H2
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n/an/a 2.30E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50306005
PNG
(1,1,1-trifluoro-N-(6-(2-(2-fluorophenylsulfonyl)-5...)
Show SMILES Fc1ccccc1S(=O)(=O)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C21H19F7N2O7S3/c22-14-3-1-2-4-15(14)38(31,32)16-6-5-13(37-20(23,24)25)11-17(16)39(33,34)30-9-7-19(8-10-30)12-18(19)29-40(35,36)21(26,27)28/h1-6,11,18,29H,7-10,12H2
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n/an/a 3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50306001
PNG
(1,1,1-trifluoro-N-(6-(2-(pyridin-2-ylsulfonyl)phen...)
Show SMILES FC(F)(F)S(=O)(=O)NC1CC11CCN(CC1)S(=O)(=O)c1ccccc1S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C19H20F3N3O6S3/c20-19(21,22)34(30,31)24-16-13-18(16)8-11-25(12-9-18)33(28,29)15-6-2-1-5-14(15)32(26,27)17-7-3-4-10-23-17/h1-7,10,16,24H,8-9,11-13H2
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n/an/a 3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50306008
PNG
(1,1,1-trifluoro-N-(6-(2-(pyridin-2-ylsulfonyl)-5-(...)
Show SMILES FC(F)(F)Oc1ccc(c(c1)S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C20H19F6N3O7S3/c21-19(22,23)36-13-4-5-14(37(30,31)17-3-1-2-8-27-17)15(11-13)38(32,33)29-9-6-18(7-10-29)12-16(18)28-39(34,35)20(24,25)26/h1-5,8,11,16,28H,6-7,9-10,12H2
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n/an/a 3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%