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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50045067   
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 1


(Homo sapiens (Human))
BDBM50044128
PNG
(CHEMBL3341898)
Show SMILES Cc1c(nn(c1-c1ccc(cc1)C#CCCC#N)-c1ccc(Cl)cc1Cl)C(=O)NN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C26H23Cl2N5O3S/c1-18-24(26(34)31-32-13-15-37(35,36)16-14-32)30-33(23-11-10-21(27)17-22(23)28)25(18)20-8-6-19(7-9-20)5-3-2-4-12-29/h6-11,17H,2,4,13-16H2,1H3,(H,31,34)
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1n/an/an/an/an/an/an/an/a



Jenrin Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CB1 receptor


Bioorg Med Chem Lett 23: 4751-60 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.066
BindingDB Entry DOI: 10.7270/Q2VH5QFZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50044129
PNG
(CHEMBL3341897)
Show SMILES CCc1c(nn(c1-c1ccc(s1)C#Cc1ccc(cc1)C(F)(F)F)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C30H25Cl2F3N4OS/c1-2-23-27(29(40)37-38-16-4-3-5-17-38)36-39(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-8-19-6-9-20(10-7-19)30(33,34)35/h6-7,9-11,13-15,18H,2-5,16-17H2,1H3,(H,37,40)
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3n/an/an/an/an/an/an/an/a



Jenrin Discovery

Curated by ChEMBL


Assay Description
Binding affinity at CB1 receptor (unknown origin)


Bioorg Med Chem Lett 23: 4751-60 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.066
BindingDB Entry DOI: 10.7270/Q2VH5QFZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50044126
PNG
(CHEMBL3341900)
Show SMILES CC1(C)C(Cc2ccc(F)cc2NC(=O)Nc2ccc(cc2)S(N)(=O)=O)C(=O)N(C1=O)c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1/C27H23F5N4O5S/c1-26(2)20(23(37)36(24(26)38)17-7-10-21(29)19(13-17)27(30,31)32)11-14-3-4-15(28)12-22(14)35-25(39)34-16-5-8-18(9-6-16)42(33,40)41/h3-10,12-13,20H,11H2,1-2H3,(H2,33,40,41)(H2,34,35,39)
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9n/an/an/an/an/an/an/an/a



Jenrin Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 23: 4751-60 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.066
BindingDB Entry DOI: 10.7270/Q2VH5QFZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50172899
PNG
(3,4-diarylpyrazoline derivative | CHEMBL195050)
Show SMILES CCN(CC)S(=O)(=O)NC(=NC)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1 |w:10.10,c:15|
Show InChI InChI=1S/C21H26ClN5O2S/c1-4-26(5-2)30(28,29)25-21(23-3)27-15-19(16-9-7-6-8-10-16)20(24-27)17-11-13-18(22)14-12-17/h6-14,19H,4-5,15H2,1-3H3,(H,23,25)
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30n/an/an/an/an/an/an/an/a



Jenrin Discovery

Curated by ChEMBL


Assay Description
Inverse agonist activity at human CB1 receptor


Bioorg Med Chem Lett 23: 4751-60 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.066
BindingDB Entry DOI: 10.7270/Q2VH5QFZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50044129
PNG
(CHEMBL3341897)
Show SMILES CCc1c(nn(c1-c1ccc(s1)C#Cc1ccc(cc1)C(F)(F)F)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C30H25Cl2F3N4OS/c1-2-23-27(29(40)37-38-16-4-3-5-17-38)36-39(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-8-19-6-9-20(10-7-19)30(33,34)35/h6-7,9-11,13-15,18H,2-5,16-17H2,1H3,(H,37,40)
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n/an/a 8.5n/an/an/an/an/an/a



Jenrin Discovery

Curated by ChEMBL


Assay Description
Inverse agonist activity at human CB1 receptor


Bioorg Med Chem Lett 23: 4751-60 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.066
BindingDB Entry DOI: 10.7270/Q2VH5QFZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50044126
PNG
(CHEMBL3341900)
Show SMILES CC1(C)C(Cc2ccc(F)cc2NC(=O)Nc2ccc(cc2)S(N)(=O)=O)C(=O)N(C1=O)c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1/C27H23F5N4O5S/c1-26(2)20(23(37)36(24(26)38)17-7-10-21(29)19(13-17)27(30,31)32)11-14-3-4-15(28)12-22(14)35-25(39)34-16-5-8-18(9-6-16)42(33,40)41/h3-10,12-13,20H,11H2,1-2H3,(H2,33,40,41)(H2,34,35,39)
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n/an/a 10n/an/an/an/an/an/a



Jenrin Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 23: 4751-60 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.066
BindingDB Entry DOI: 10.7270/Q2VH5QFZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50044127
PNG
(CHEMBL3341899)
Show SMILES Cc1c(\C=C\C(=O)NCc2cccc(Cl)c2)nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H19Cl4N3O/c1-16-23(10-12-25(34)31-15-17-3-2-4-20(28)13-17)32-33(24-11-9-21(29)14-22(24)30)26(16)18-5-7-19(27)8-6-18/h2-14H,15H2,1H3,(H,31,34)/b12-10+
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n/an/a 159n/an/an/an/an/an/a



Jenrin Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at rat CB1 receptor


Bioorg Med Chem Lett 23: 4751-60 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.066
BindingDB Entry DOI: 10.7270/Q2VH5QFZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50147009
PNG
(5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-3-hexy...)
Show SMILES CCCCCCc1nc(-c2ccc(Cl)cc2)n(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H20Cl3N3/c1-2-3-4-5-6-19-24-20(14-7-9-15(21)10-8-14)26(25-19)18-12-11-16(22)13-17(18)23/h7-13H,2-6H2,1H3
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n/an/a 631n/an/an/an/an/an/a



Jenrin Discovery

Curated by ChEMBL


Assay Description
Inverse agonist activity at human CB1 receptor


Bioorg Med Chem Lett 23: 4751-60 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.066
BindingDB Entry DOI: 10.7270/Q2VH5QFZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50147009
PNG
(5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-3-hexy...)
Show SMILES CCCCCCc1nc(-c2ccc(Cl)cc2)n(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H20Cl3N3/c1-2-3-4-5-6-19-24-20(14-7-9-15(21)10-8-14)26(25-19)18-12-11-16(22)13-17(18)23/h7-13H,2-6H2,1H3
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n/an/a 690n/an/an/an/an/an/a



Jenrin Discovery

Curated by ChEMBL


Assay Description
Inverse agonist activity at rat CB1 receptor


Bioorg Med Chem Lett 23: 4751-60 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.066
BindingDB Entry DOI: 10.7270/Q2VH5QFZ
More data for this
Ligand-Target Pair