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Compile Data Set for Download or QSAR

Found 253 hits with Last Name = 'seltzman' and Initial = 'hh'   
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))
BDBM50176988
PNG
(8-Chloro-1-(2,4-dichloro-phenyl)-1,3a,4,5,6,10b-he...)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NN2CCCCC2)c2CCCc3cc(Cl)ccc3-c12
Show InChI InChI=1S/C24H23Cl3N4O/c25-16-7-9-18-15(13-16)5-4-6-19-22(24(32)29-30-11-2-1-3-12-30)28-31(23(18)19)21-10-8-17(26)14-20(21)27/h7-10,13-14H,1-6,11-12H2,(H,29,32)
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0.000350n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor (unknown origin)


J Med Chem 51: 3526-39 (2008)


Article DOI: 10.1021/jm8000778
BindingDB Entry DOI: 10.7270/Q29K4B0X
More data for this
Ligand-Target Pair
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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0.280n/an/an/an/an/an/an/an/a



Kennesaw State University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against Cannabinoid receptor 2 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand


J Med Chem 41: 5177-87 (1999)


Article DOI: 10.1021/jm9801197
BindingDB Entry DOI: 10.7270/Q2ST7QJJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM192521
PNG
(US9187480, 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl...)
Show SMILES NC(=O)C1(CCC(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)c1ccccc1 |(2.32,2.42,;.83,2.02,;-.25,3.11,;.44,.53,;-.9,1.3,;-2.23,.53,;-2.23,-1.01,;-.9,-1.78,;.44,-1.01,;-3.72,-1.4,;-4.81,-.32,;-6.3,-.71,;-6.69,-2.2,;-5.6,-3.29,;-5.69,-4.83,;-4.25,-5.38,;-3.28,-4.18,;-4.12,-2.89,;-3.85,-6.87,;-4.94,-7.96,;-4.54,-9.44,;-3.05,-9.84,;-1.96,-8.75,;-2.36,-7.27,;-1.27,-6.18,;-7.02,-5.6,;-8.35,-4.83,;-9.69,-5.6,;-9.69,-7.14,;-11.02,-7.91,;-8.35,-7.91,;-7.02,-7.14,;1.92,.13,;2.32,-1.35,;3.81,-1.75,;4.9,-.66,;4.5,.83,;3.01,1.22,)|
Show InChI InChI=1S/C30H25Cl2N5O/c31-21-10-12-22(13-11-21)37-27(23-8-4-5-9-24(23)32)36-26-25(34-18-35-28(26)37)19-14-16-30(17-15-19,29(33)38)20-6-2-1-3-7-20/h1-13,18-19H,14-17H2,(H2,33,38)
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0.280n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50114673
PNG
(5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-meth...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C23H22Cl3N3O/c1-14-21(23(30)27-18-5-3-2-4-6-18)28-29(20-12-11-17(25)13-19(20)26)22(14)15-7-9-16(24)10-8-15/h7-13,18H,2-6H2,1H3,(H,27,30)
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1.07n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity in a competition assay by displacement of [3H]- SR-141,716 from Cannabinoid receptor 1 in rat whole brain membrane preparation


J Med Chem 45: 2708-19 (2002)


BindingDB Entry DOI: 10.7270/Q2TX3DQW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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1.18n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716 from human CB1 receptor expressed in CHO-K1 cells


J Med Chem 51: 3526-39 (2008)


Article DOI: 10.1021/jm8000778
BindingDB Entry DOI: 10.7270/Q29K4B0X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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1.18n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells


J Med Chem 53: 7048-60 (2010)


Article DOI: 10.1021/jm1006676
BindingDB Entry DOI: 10.7270/Q27P8ZMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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1.18n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity in a competition assay by displacement of [3H]- SR-141,716 from Cannabinoid receptor 1 in rat whole brain membrane preparation


J Med Chem 45: 2708-19 (2002)


BindingDB Entry DOI: 10.7270/Q2TX3DQW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM192536
PNG
(US9187480, N-{1-[8-(2-chlorophenyl)-9-(4-chlorophe...)
Show SMILES Clc1ccc(cc1)-n1c(nc2c(ncnc12)N1CCC(CC1)NC(=O)C1CCCC1)-c1ccccc1Cl
Show InChI InChI=1S/C28H28Cl2N6O/c29-19-9-11-21(12-10-19)36-25(22-7-3-4-8-23(22)30)34-24-26(31-17-32-27(24)36)35-15-13-20(14-16-35)33-28(37)18-5-1-2-6-18/h3-4,7-12,17-18,20H,1-2,5-6,13-16H2,(H,33,37)
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1.54n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM192521
PNG
(US9187480, 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl...)
Show SMILES NC(=O)C1(CCC(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)c1ccccc1 |(2.32,2.42,;.83,2.02,;-.25,3.11,;.44,.53,;-.9,1.3,;-2.23,.53,;-2.23,-1.01,;-.9,-1.78,;.44,-1.01,;-3.72,-1.4,;-4.81,-.32,;-6.3,-.71,;-6.69,-2.2,;-5.6,-3.29,;-5.69,-4.83,;-4.25,-5.38,;-3.28,-4.18,;-4.12,-2.89,;-3.85,-6.87,;-4.94,-7.96,;-4.54,-9.44,;-3.05,-9.84,;-1.96,-8.75,;-2.36,-7.27,;-1.27,-6.18,;-7.02,-5.6,;-8.35,-4.83,;-9.69,-5.6,;-9.69,-7.14,;-11.02,-7.91,;-8.35,-7.91,;-7.02,-7.14,;1.92,.13,;2.32,-1.35,;3.81,-1.75,;4.9,-.66,;4.5,.83,;3.01,1.22,)|
Show InChI InChI=1S/C30H25Cl2N5O/c31-21-10-12-22(13-11-21)37-27(23-8-4-5-9-24(23)32)36-26-25(34-18-35-28(26)37)19-14-16-30(17-15-19,29(33)38)20-6-2-1-3-7-20/h1-13,18-19H,14-17H2,(H2,33,38)
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1.79n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM192534
PNG
(US9187480, N-{1-[8-(2-chlorophenyl)-9-(4-chlorophe...)
Show SMILES Clc1ccc(cc1)-n1c(nc2c(ncnc12)N1CCC(CC1)NC(=O)CC1CCCCC1)-c1ccccc1Cl
Show InChI InChI=1S/C30H32Cl2N6O/c31-21-10-12-23(13-11-21)38-28(24-8-4-5-9-25(24)32)36-27-29(33-19-34-30(27)38)37-16-14-22(15-17-37)35-26(39)18-20-6-2-1-3-7-20/h4-5,8-13,19-20,22H,1-3,6-7,14-18H2,(H,35,39)
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1.93n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM192538
PNG
(US9187480, N-{1-[8-(2-chlorophenyl)-9-(4-chlorophe...)
Show SMILES Clc1ccc(cc1)-n1c(nc2c(ncnc12)N1CCC(CC1)NC(=O)CC1CCCC1)-c1ccccc1Cl
Show InChI InChI=1S/C29H30Cl2N6O/c30-20-9-11-22(12-10-20)37-27(23-7-3-4-8-24(23)31)35-26-28(32-18-33-29(26)37)36-15-13-21(14-16-36)34-25(38)17-19-5-1-2-6-19/h3-4,7-12,18-19,21H,1-2,5-6,13-17H2,(H,34,38)
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2.02n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50068669
PNG
(4-(2-{2-Methyl-3-[1-naphthalen-1-yl-meth-(Z)-ylide...)
Show SMILES CC1=C(CCN2CCOCC2)c2ccccc2\C1=C\c1cccc2ccccc12 |c:1|
Show InChI InChI=1S/C27H27NO/c1-20-23(13-14-28-15-17-29-18-16-28)25-11-4-5-12-26(25)27(20)19-22-9-6-8-21-7-2-3-10-24(21)22/h2-12,19H,13-18H2,1H3/b27-19+
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2.10n/an/an/an/an/an/an/an/a



Kennesaw State University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against Cannabinoid receptor 2 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand


J Med Chem 41: 5177-87 (1999)


Article DOI: 10.1021/jm9801197
BindingDB Entry DOI: 10.7270/Q2ST7QJJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50328956
PNG
(CHEMBL1269774 | N-{11-[(11-Aminoundecyl)amino]unde...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NCCCCCCCCCCCNCCCCCCCCCCCN
Show InChI InChI=1S/C39H58Cl3N5O/c1-31-37(46-47(36-25-24-34(41)30-35(36)42)38(31)32-20-22-33(40)23-21-32)39(48)45-29-19-15-11-7-3-6-10-14-18-28-44-27-17-13-9-5-2-4-8-12-16-26-43/h20-25,30,44H,2-19,26-29,43H2,1H3,(H,45,48)
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2.30n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells


J Med Chem 53: 7048-60 (2010)


Article DOI: 10.1021/jm1006676
BindingDB Entry DOI: 10.7270/Q27P8ZMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50114673
PNG
(5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-meth...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C23H22Cl3N3O/c1-14-21(23(30)27-18-5-3-2-4-6-18)28-29(20-12-11-17(25)13-19(20)26)22(14)15-7-9-16(24)10-8-15/h7-13,18H,2-6H2,1H3,(H,27,30)
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2.46n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity in a competition assay by displacement of [3H]- CP 55 940 from Cannabinoid receptor 1 in rat whole brain membrane preparation


J Med Chem 45: 2708-19 (2002)


BindingDB Entry DOI: 10.7270/Q2TX3DQW
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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2.5n/an/an/an/an/an/an/an/a



Kennesaw State University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand


J Med Chem 41: 5177-87 (1999)


Article DOI: 10.1021/jm9801197
BindingDB Entry DOI: 10.7270/Q2ST7QJJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM192530
PNG
(US9187480, N-{1-[8-(2-chlorophenyl)-9-(4-chlorophe...)
Show SMILES Clc1ccc(cc1)-n1c(nc2c(ncnc12)N1CCC(CC1)NC(=O)c1ccccc1)-c1ccccc1Cl
Show InChI InChI=1S/C29H24Cl2N6O/c30-20-10-12-22(13-11-20)37-26(23-8-4-5-9-24(23)31)35-25-27(32-18-33-28(25)37)36-16-14-21(15-17-36)34-29(38)19-6-2-1-3-7-19/h1-13,18,21H,14-17H2,(H,34,38)
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2.55n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM192537
PNG
(US9187480, N-{1-[8-(2-chlorophenyl)-9-(4-chlorophe...)
Show SMILES CC(C)CCC(=O)NC1CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H30Cl2N6O/c1-18(2)7-12-24(37)33-20-13-15-35(16-14-20)27-25-28(32-17-31-27)36(21-10-8-19(29)9-11-21)26(34-25)22-5-3-4-6-23(22)30/h3-6,8-11,17-18,20H,7,12-16H2,1-2H3,(H,33,37)
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2.67n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50068666
PNG
(4-(2-{3-[1-Naphthalen-1-yl-meth-(E)-ylidene]-3H-in...)
Show SMILES C(CC1=C\C(=C/c2cccc3ccccc23)c2ccccc12)N1CCOCC1 |t:2|
Show InChI InChI=1S/C26H25NO/c1-2-9-24-20(6-1)7-5-8-21(24)18-23-19-22(25-10-3-4-11-26(23)25)12-13-27-14-16-28-17-15-27/h1-11,18-19H,12-17H2/b23-18+
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2.70n/an/an/an/an/an/an/an/a



Kennesaw State University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand


J Med Chem 41: 5177-87 (1999)


Article DOI: 10.1021/jm9801197
BindingDB Entry DOI: 10.7270/Q2ST7QJJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50068666
PNG
(4-(2-{3-[1-Naphthalen-1-yl-meth-(E)-ylidene]-3H-in...)
Show SMILES C(CC1=C\C(=C/c2cccc3ccccc23)c2ccccc12)N1CCOCC1 |t:2|
Show InChI InChI=1S/C26H25NO/c1-2-9-24-20(6-1)7-5-8-21(24)18-23-19-22(25-10-3-4-11-26(23)25)12-13-27-14-16-28-17-15-27/h1-11,18-19H,12-17H2/b23-18+
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2.70n/an/an/an/an/an/an/an/a



Kennesaw State University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against Cannabinoid receptor 2 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand


J Med Chem 41: 5177-87 (1999)


Article DOI: 10.1021/jm9801197
BindingDB Entry DOI: 10.7270/Q2ST7QJJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50068669
PNG
(4-(2-{2-Methyl-3-[1-naphthalen-1-yl-meth-(Z)-ylide...)
Show SMILES CC1=C(CCN2CCOCC2)c2ccccc2\C1=C\c1cccc2ccccc12 |c:1|
Show InChI InChI=1S/C27H27NO/c1-20-23(13-14-28-15-17-29-18-16-28)25-11-4-5-12-26(25)27(20)19-22-9-6-8-21-7-2-3-10-24(21)22/h2-12,19H,13-18H2,1H3/b27-19+
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2.90n/an/an/an/an/an/an/an/a



Kennesaw State University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand


J Med Chem 41: 5177-87 (1999)


Article DOI: 10.1021/jm9801197
BindingDB Entry DOI: 10.7270/Q2ST7QJJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM192532
PNG
(US9187480, N-{1-[8-(2-chlorophenyl)-9-(4-chlorophe...)
Show SMILES Clc1ccc(cc1)-n1c(nc2c(ncnc12)N1CCC(CC1)NC(=O)C1CCCCC1)-c1ccccc1Cl
Show InChI InChI=1S/C29H30Cl2N6O/c30-20-10-12-22(13-11-20)37-26(23-8-4-5-9-24(23)31)35-25-27(32-18-33-28(25)37)36-16-14-21(15-17-36)34-29(38)19-6-2-1-3-7-19/h4-5,8-13,18-19,21H,1-3,6-7,14-17H2,(H,34,38)
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3.35n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM192529
PNG
(US9187480, ethyl N-{1-[8-(2-chlorophenyl)-9-(4-chl...)
Show SMILES CCOC(=O)NC1CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H24Cl2N6O2/c1-2-35-25(34)30-17-11-13-32(14-12-17)23-21-24(29-15-28-23)33(18-9-7-16(26)8-10-18)22(31-21)19-5-3-4-6-20(19)27/h3-10,15,17H,2,11-14H2,1H3,(H,30,34)
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3.57n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM192535
PNG
(US9187480, N-{1-[8-(2-chlorophenyl)-9-(4-chlorophe...)
Show SMILES CC(C)CC(=O)NC1CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H28Cl2N6O/c1-17(2)15-23(36)32-19-11-13-34(14-12-19)26-24-27(31-16-30-26)35(20-9-7-18(28)8-10-20)25(33-24)21-5-3-4-6-22(21)29/h3-10,16-17,19H,11-15H2,1-2H3,(H,32,36)
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4.01n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM192528
PNG
(US9187480, N-tert-butyl-1-[8-(2-chlorophenyl)-9-(4...)
Show SMILES CC(C)(C)NC(=O)C1(CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C33H32Cl2N6O/c1-32(2,3)39-31(42)33(22-9-5-4-6-10-22)17-19-40(20-18-33)29-27-30(37-21-36-29)41(24-15-13-23(34)14-16-24)28(38-27)25-11-7-8-12-26(25)35/h4-16,21H,17-20H2,1-3H3,(H,39,42)
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4.08n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50328952
PNG
(CHEMBL1269766 | N,N'-(Iminodiheptane-7,1-diyl)bis[...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NCCCCCCCNCCCCCCCNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C48H51Cl6N7O2/c1-31-43(58-60(41-23-21-37(51)29-39(41)53)45(31)33-13-17-35(49)18-14-33)47(62)56-27-11-7-3-5-9-25-55-26-10-6-4-8-12-28-57-48(63)44-32(2)46(34-15-19-36(50)20-16-34)61(59-44)42-24-22-38(52)30-40(42)54/h13-24,29-30,55H,3-12,25-28H2,1-2H3,(H,56,62)(H,57,63)
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4.41n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells


J Med Chem 53: 7048-60 (2010)


Article DOI: 10.1021/jm1006676
BindingDB Entry DOI: 10.7270/Q27P8ZMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50328956
PNG
(CHEMBL1269774 | N-{11-[(11-Aminoundecyl)amino]unde...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NCCCCCCCCCCCNCCCCCCCCCCCN
Show InChI InChI=1S/C39H58Cl3N5O/c1-31-37(46-47(36-25-24-34(41)30-35(36)42)38(31)32-20-22-33(40)23-21-32)39(48)45-29-19-15-11-7-3-6-10-14-18-28-44-27-17-13-9-5-2-4-8-12-16-26-43/h20-25,30,44H,2-19,26-29,43H2,1H3,(H,45,48)
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4.56n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells


J Med Chem 53: 7048-60 (2010)


Article DOI: 10.1021/jm1006676
BindingDB Entry DOI: 10.7270/Q27P8ZMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50328957
PNG
(CHEMBL1269773 | N-{9-[(9-Aminononyl)amino]nonyl}-5...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NCCCCCCCCCNCCCCCCCCCN
Show InChI InChI=1S/C35H50Cl3N5O/c1-27-33(42-43(32-21-20-30(37)26-31(32)38)34(27)28-16-18-29(36)19-17-28)35(44)41-25-15-11-7-3-6-10-14-24-40-23-13-9-5-2-4-8-12-22-39/h16-21,26,40H,2-15,22-25,39H2,1H3,(H,41,44)
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5.44n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells


J Med Chem 53: 7048-60 (2010)


Article DOI: 10.1021/jm1006676
BindingDB Entry DOI: 10.7270/Q27P8ZMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50328967
PNG
(CHEMBL1269776 | N-{11-[(11-Aminoundecyl)(methyl)am...)
Show SMILES CN(CCCCCCCCCCCN)CCCCCCCCCCCNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C40H60Cl3N5O/c1-32-38(46-48(37-26-25-35(42)31-36(37)43)39(32)33-21-23-34(41)24-22-33)40(49)45-28-18-14-10-6-4-8-12-16-20-30-47(2)29-19-15-11-7-3-5-9-13-17-27-44/h21-26,31H,3-20,27-30,44H2,1-2H3,(H,45,49)
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5.51n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells


J Med Chem 53: 7048-60 (2010)


Article DOI: 10.1021/jm1006676
BindingDB Entry DOI: 10.7270/Q27P8ZMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50176988
PNG
(8-Chloro-1-(2,4-dichloro-phenyl)-1,3a,4,5,6,10b-he...)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NN2CCCCC2)c2CCCc3cc(Cl)ccc3-c12
Show InChI InChI=1S/C24H23Cl3N4O/c25-16-7-9-18-15(13-16)5-4-6-19-22(24(32)29-30-11-2-1-3-12-30)28-31(23(18)19)21-10-8-17(26)14-20(21)27/h7-10,13-14H,1-6,11-12H2,(H,29,32)
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5.55n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716 from human CB1 receptor expressed in CHO-K1 cells


J Med Chem 51: 3526-39 (2008)


Article DOI: 10.1021/jm8000778
BindingDB Entry DOI: 10.7270/Q29K4B0X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50271287
PNG
(5-(4-Chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1C)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 |(23.68,.56,;24.82,-.46,;26.33,-.13,;27.11,-1.46,;26.08,-2.61,;24.67,-1.99,;23.34,-2.76,;23.35,-4.32,;22,-5.09,;20.67,-4.32,;19.34,-5.08,;20.68,-2.77,;22,-2,;21.99,-.46,;26.41,-4.12,;25.27,-5.15,;25.59,-6.65,;27.06,-7.12,;27.39,-8.63,;28.2,-6.08,;27.87,-4.58,;29.01,-3.54,;26.95,1.28,;26.04,2.52,;28.48,1.44,;29.1,2.85,;30.64,3.02,;31.26,4.41,;30.35,5.66,;28.82,5.5,;28.19,4.09,)|
Show InChI InChI=1S/C23H23Cl3N4O/c1-14-12-16(24)6-8-18(14)22-15(2)21(23(31)28-29-10-4-3-5-11-29)27-30(22)20-9-7-17(25)13-19(20)26/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,28,31)
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5.83n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716 from human CB1 receptor expressed in CHO-K1 cells


J Med Chem 51: 3526-39 (2008)


Article DOI: 10.1021/jm8000778
BindingDB Entry DOI: 10.7270/Q29K4B0X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM192527
PNG
(US9187480, N-{1-[8-(2-chlorophenyl)-9-(4-chlorophe...)
Show SMILES CC(=O)NC1(CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C30H26Cl2N6O/c1-20(39)36-30(21-7-3-2-4-8-21)15-17-37(18-16-30)28-26-29(34-19-33-28)38(23-13-11-22(31)12-14-23)27(35-26)24-9-5-6-10-25(24)32/h2-14,19H,15-18H2,1H3,(H,36,39)
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6n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM192531
PNG
(US9187480, 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6...)
Show SMILES FC(F)(F)S(=O)(=O)NC1CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H19Cl2F3N6O2S/c24-14-5-7-16(8-6-14)34-20(17-3-1-2-4-18(17)25)31-19-21(29-13-30-22(19)34)33-11-9-15(10-12-33)32-37(35,36)23(26,27)28/h1-8,13,15,32H,9-12H2
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6.10n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50328960
PNG
(CHEMBL1269775 | N-{9-[(9-Aminononyl)(methyl)amino]...)
Show SMILES CN(CCCCCCCCCN)CCCCCCCCCNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C36H52Cl3N5O/c1-28-34(42-44(33-22-21-31(38)27-32(33)39)35(28)29-17-19-30(37)20-18-29)36(45)41-24-14-10-6-4-8-12-16-26-43(2)25-15-11-7-3-5-9-13-23-40/h17-22,27H,3-16,23-26,40H2,1-2H3,(H,41,45)
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6.12n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells


J Med Chem 53: 7048-60 (2010)


Article DOI: 10.1021/jm1006676
BindingDB Entry DOI: 10.7270/Q27P8ZMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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6.18n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity in a competition assay by displacement of [3H]- CP 55 940 from Cannabinoid receptor 1 in rat whole brain membrane preparation


J Med Chem 45: 2708-19 (2002)


BindingDB Entry DOI: 10.7270/Q2TX3DQW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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6.18n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells


J Med Chem 53: 7048-60 (2010)


Article DOI: 10.1021/jm1006676
BindingDB Entry DOI: 10.7270/Q27P8ZMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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6.18n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells


J Med Chem 51: 3526-39 (2008)


Article DOI: 10.1021/jm8000778
BindingDB Entry DOI: 10.7270/Q29K4B0X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM192526
PNG
(US9187480, N-{4-[8-(2-chlorophenyl)-9-(4-chlorophe...)
Show SMILES CS(=O)(=O)NC1(CCC(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)c1ccccc1 |(3.5,1.51,;2.17,2.28,;2.94,3.62,;1.4,3.62,;.83,1.51,;.44,.03,;-.9,.8,;-2.23,.03,;-2.23,-1.51,;-.9,-2.28,;.44,-1.51,;-3.56,-2.28,;-4.9,-1.51,;-6.23,-2.28,;-6.23,-3.82,;-4.9,-4.59,;-4.58,-6.1,;-3.05,-6.26,;-2.42,-4.85,;-3.56,-3.82,;-2.28,-7.59,;-3.05,-8.93,;-2.28,-10.26,;-.74,-10.26,;.03,-8.93,;-.74,-7.59,;.03,-6.26,;-5.67,-7.19,;-7.15,-6.79,;-8.24,-7.88,;-7.85,-9.37,;-8.93,-10.46,;-6.36,-9.77,;-5.27,-8.68,;1.92,-.37,;2.32,-1.86,;3.81,-2.26,;4.9,-1.17,;4.5,.32,;3.01,.72,)|
Show InChI InChI=1S/C30H27Cl2N5O2S/c1-40(38,39)36-30(21-7-3-2-4-8-21)17-15-20(16-18-30)26-27-29(34-19-33-26)37(23-13-11-22(31)12-14-23)28(35-27)24-9-5-6-10-25(24)32/h2-14,19-20,36H,15-18H2,1H3
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6.21n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50328966
PNG
(CHEMBL1269769 | N,N'-[(Methylimino)dipentane-5,1-d...)
Show SMILES CN(CCCCCNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)CCCCCNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C45H45Cl6N7O2/c1-28-40(54-57(38-20-18-34(48)26-36(38)50)42(28)30-10-14-32(46)15-11-30)44(59)52-22-6-4-8-24-56(3)25-9-5-7-23-53-45(60)41-29(2)43(31-12-16-33(47)17-13-31)58(55-41)39-21-19-35(49)27-37(39)51/h10-21,26-27H,4-9,22-25H2,1-3H3,(H,52,59)(H,53,60)
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6.35n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells


J Med Chem 53: 7048-60 (2010)


Article DOI: 10.1021/jm1006676
BindingDB Entry DOI: 10.7270/Q27P8ZMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50110942
PNG
(5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-meth...)
Show SMILES CCCCCNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H22Cl3N3O/c1-3-4-5-12-26-22(29)20-14(2)21(15-6-8-16(23)9-7-15)28(27-20)19-11-10-17(24)13-18(19)25/h6-11,13H,3-5,12H2,1-2H3,(H,26,29)
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6.83n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity in a competition assay by displacement of [3H]- SR-141,716 from Cannabinoid receptor 1 in rat whole brain membrane preparation


J Med Chem 45: 2708-19 (2002)


BindingDB Entry DOI: 10.7270/Q2TX3DQW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50399533
PNG
(CHEMBL2180216 | US9187480, tert-butyl N-{1-[8-(2-c...)
Show SMILES CC(C)(C)OC(=O)NC1(CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C33H32Cl2N6O2/c1-32(2,3)43-31(42)39-33(22-9-5-4-6-10-22)17-19-40(20-18-33)29-27-30(37-21-36-29)41(24-15-13-23(34)14-16-24)28(38-27)25-11-7-8-12-26(25)35/h4-16,21H,17-20H2,1-3H3,(H,39,42)
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7.12n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50114674
PNG
(5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-meth...)
Show SMILES CC(C)CNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H20Cl3N3O/c1-12(2)11-25-21(28)19-13(3)20(14-4-6-15(22)7-5-14)27(26-19)18-9-8-16(23)10-17(18)24/h4-10,12H,11H2,1-3H3,(H,25,28)
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9.22n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity in a competition assay by displacement of [3H]- SR-141,716 from Cannabinoid receptor 1 in rat whole brain membrane preparation


J Med Chem 45: 2708-19 (2002)


BindingDB Entry DOI: 10.7270/Q2TX3DQW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50068669
PNG
(4-(2-{2-Methyl-3-[1-naphthalen-1-yl-meth-(Z)-ylide...)
Show SMILES CC1=C(CCN2CCOCC2)c2ccccc2\C1=C\c1cccc2ccccc12 |c:1|
Show InChI InChI=1S/C27H27NO/c1-20-23(13-14-28-15-17-29-18-16-28)25-11-4-5-12-26(25)27(20)19-22-9-6-8-21-7-2-3-10-24(21)22/h2-12,19H,13-18H2,1H3/b27-19+
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9.40n/an/an/an/an/an/an/an/a



Kennesaw State University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]SR-141,716A ligand


J Med Chem 41: 5177-87 (1999)


Article DOI: 10.1021/jm9801197
BindingDB Entry DOI: 10.7270/Q2ST7QJJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50328960
PNG
(CHEMBL1269775 | N-{9-[(9-Aminononyl)(methyl)amino]...)
Show SMILES CN(CCCCCCCCCN)CCCCCCCCCNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C36H52Cl3N5O/c1-28-34(42-44(33-22-21-31(38)27-32(33)39)35(28)29-17-19-30(37)20-18-29)36(45)41-24-14-10-6-4-8-12-16-26-43(2)25-15-11-7-3-5-9-13-23-40/h17-22,27H,3-16,23-26,40H2,1-2H3,(H,41,45)
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10n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells


J Med Chem 53: 7048-60 (2010)


Article DOI: 10.1021/jm1006676
BindingDB Entry DOI: 10.7270/Q27P8ZMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50114682
PNG
(5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-meth...)
Show SMILES CCCCCCNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H24Cl3N3O/c1-3-4-5-6-13-27-23(30)21-15(2)22(16-7-9-17(24)10-8-16)29(28-21)20-12-11-18(25)14-19(20)26/h7-12,14H,3-6,13H2,1-2H3,(H,27,30)
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10.7n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity in a competition assay by displacement of [3H]- SR-141,716 from Cannabinoid receptor 1 in rat whole brain membrane preparation


J Med Chem 45: 2708-19 (2002)


BindingDB Entry DOI: 10.7270/Q2TX3DQW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM192525
PNG
(US9187480, 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl...)
Show SMILES NC1(CCC(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)c1ccccc1 |(.83,2.57,;.44,1.08,;-.9,1.85,;-2.23,1.08,;-2.23,-.46,;-.9,-1.23,;.44,-.46,;-3.56,-1.23,;-4.9,-.46,;-6.23,-1.23,;-6.23,-2.77,;-4.9,-3.54,;-4.58,-5.05,;-3.05,-5.21,;-2.42,-3.8,;-3.56,-2.77,;-2.28,-6.54,;-3.05,-7.88,;-2.28,-9.21,;-.74,-9.21,;.03,-7.88,;-.74,-6.54,;.03,-5.21,;-5.67,-6.14,;-7.15,-5.74,;-8.24,-6.83,;-7.85,-8.32,;-8.93,-9.4,;-6.36,-8.71,;-5.27,-7.62,;1.92,.68,;2.32,-.81,;3.81,-1.21,;4.9,-.12,;4.5,1.37,;3.01,1.77,)|
Show InChI InChI=1S/C29H25Cl2N5/c30-21-10-12-22(13-11-21)36-27(23-8-4-5-9-24(23)31)35-26-25(33-18-34-28(26)36)19-14-16-29(32,17-15-19)20-6-2-1-3-7-20/h1-13,18-19H,14-17,32H2
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11n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50068666
PNG
(4-(2-{3-[1-Naphthalen-1-yl-meth-(E)-ylidene]-3H-in...)
Show SMILES C(CC1=C\C(=C/c2cccc3ccccc23)c2ccccc12)N1CCOCC1 |t:2|
Show InChI InChI=1S/C26H25NO/c1-2-9-24-20(6-1)7-5-8-21(24)18-23-19-22(25-10-3-4-11-26(23)25)12-13-27-14-16-28-17-15-27/h1-11,18-19H,12-17H2/b23-18+
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11n/an/an/an/an/an/an/an/a



Kennesaw State University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]SR-141,716A ligand at site 1


J Med Chem 41: 5177-87 (1999)


Article DOI: 10.1021/jm9801197
BindingDB Entry DOI: 10.7270/Q2ST7QJJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50110942
PNG
(5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-meth...)
Show SMILES CCCCCNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H22Cl3N3O/c1-3-4-5-12-26-22(29)20-14(2)21(15-6-8-16(23)9-7-15)28(27-20)19-11-10-17(24)13-18(19)25/h6-11,13H,3-5,12H2,1-2H3,(H,26,29)
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11.4n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity in a competition assay by displacement of [3H]- CP 55 940 from Cannabinoid receptor 1 in rat whole brain membrane preparation


J Med Chem 45: 2708-19 (2002)


BindingDB Entry DOI: 10.7270/Q2TX3DQW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50114674
PNG
(5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-meth...)
Show SMILES CC(C)CNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H20Cl3N3O/c1-12(2)11-25-21(28)19-13(3)20(14-4-6-15(22)7-5-14)27(26-19)18-9-8-16(23)10-17(18)24/h4-10,12H,11H2,1-3H3,(H,25,28)
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11.5n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity in a competition assay by displacement of [3H]- CP 55 940 from Cannabinoid receptor 1 in rat whole brain membrane preparation


J Med Chem 45: 2708-19 (2002)


BindingDB Entry DOI: 10.7270/Q2TX3DQW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50328952
PNG
(CHEMBL1269766 | N,N'-(Iminodiheptane-7,1-diyl)bis[...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NCCCCCCCNCCCCCCCNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C48H51Cl6N7O2/c1-31-43(58-60(41-23-21-37(51)29-39(41)53)45(31)33-13-17-35(49)18-14-33)47(62)56-27-11-7-3-5-9-25-55-26-10-6-4-8-12-28-57-48(63)44-32(2)46(34-15-19-36(50)20-16-34)61(59-44)42-24-22-38(52)30-40(42)54/h13-24,29-30,55H,3-12,25-28H2,1-2H3,(H,56,62)(H,57,63)
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12.3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells


J Med Chem 53: 7048-60 (2010)


Article DOI: 10.1021/jm1006676
BindingDB Entry DOI: 10.7270/Q27P8ZMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50114685
PNG
(5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-meth...)
Show SMILES CCCCNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H20Cl3N3O/c1-3-4-11-25-21(28)19-13(2)20(14-5-7-15(22)8-6-14)27(26-19)18-10-9-16(23)12-17(18)24/h5-10,12H,3-4,11H2,1-2H3,(H,25,28)
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12.8n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity in a competition assay by displacement of [3H]- SR-141,716 from Cannabinoid receptor 1 in rat whole brain membrane preparation


J Med Chem 45: 2708-19 (2002)


BindingDB Entry DOI: 10.7270/Q2TX3DQW
More data for this
Ligand-Target Pair
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