new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 580 hits with Last Name = 'schaeffer' and Initial = 'mt'   
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))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at cannabinoid CB1 receptor (unknown origin)


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259222
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES CC(C)(C)c1nc(-c2ccc(F)cc2)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C29H22Cl2FN3/c1-29(2,3)28-34-25(18-10-14-20(32)15-11-18)23-16-22(17-8-12-19(30)13-9-17)26(33-27(23)35-28)21-6-4-5-7-24(21)31/h4-16H,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.630n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50204183
PNG
(5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-(3,5-d...)
Show SMILES Fc1cc(F)cc(Oc2nc(-c3ccc(Cl)cc3Cl)c(cc2C#N)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C24H11Cl3F2N2O/c25-15-3-1-13(2-4-15)21-7-14(12-30)24(32-19-10-17(28)9-18(29)11-19)31-23(21)20-6-5-16(26)8-22(20)27/h1-11H
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.910n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at CB1 receptor


Bioorg Med Chem Lett 17: 2031-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.005
BindingDB Entry DOI: 10.7270/Q27944BJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259391
PNG
(4-(5-tert-butyl-9-(4-chlorophenyl)-3-oxo-2,3-dihyd...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccc(cc3Cl)C#N)c(cc2c2n[nH]c(=O)n12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H18Cl2N6O/c1-25(2,3)23-30-21-18(22-31-32-24(34)33(22)23)11-17(14-5-7-15(26)8-6-14)20(29-21)16-9-4-13(12-28)10-19(16)27/h4-11H,1-3H3,(H,32,34)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259337
PNG
(3-((7-(2-chlorophenyl)-6-(4-chlorophenyl)-2-isopro...)
Show SMILES CC(C)c1nc(OCc2ncon2)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C25H19Cl2N5O2/c1-14(2)23-30-24-19(25(31-23)33-12-21-28-13-34-32-21)11-18(15-7-9-16(26)10-8-15)22(29-24)17-5-3-4-6-20(17)27/h3-11,13-14H,12H2,1-2H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259492
PNG
(5-tert-butyl-8-(2-chlorophenyl)-9-(4-(trifluoromet...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(cc2c2n[nH]c(=O)n12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H19ClF3N5O/c1-24(2,3)22-31-20-17(21-32-33-23(35)34(21)22)12-16(13-8-10-14(11-9-13)25(27,28)29)19(30-20)15-6-4-5-7-18(15)26/h4-12H,1-3H3,(H,33,35)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160100
PNG
(2-(3,4-difluorobenzyloxy)-5-(4-chlorophenyl)-6-(2,...)
Show SMILES Fc1ccc(COc2nc(-c3ccc(Cl)cc3Cl)c(cc2C#N)-c2ccc(Cl)cc2)cc1F
Show InChI InChI=1S/C25H13Cl3F2N2O/c26-17-4-2-15(3-5-17)20-10-16(12-31)25(33-13-14-1-8-22(29)23(30)9-14)32-24(20)19-7-6-18(27)11-21(19)28/h1-11H,13H2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160100
PNG
(2-(3,4-difluorobenzyloxy)-5-(4-chlorophenyl)-6-(2,...)
Show SMILES Fc1ccc(COc2nc(-c3ccc(Cl)cc3Cl)c(cc2C#N)-c2ccc(Cl)cc2)cc1F
Show InChI InChI=1S/C25H13Cl3F2N2O/c26-17-4-2-15(3-5-17)20-10-16(12-31)25(33-13-14-1-8-22(29)23(30)9-14)32-24(20)19-7-6-18(27)11-21(19)28/h1-11H,13H2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at CB1 receptor


Bioorg Med Chem Lett 17: 2031-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.005
BindingDB Entry DOI: 10.7270/Q27944BJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160115
PNG
(5-(4-Chloro-phenyl)-6-(2,4-dichloro-phenyl)-2-(3,4...)
Show SMILES COC(=O)c1cc(-c2ccc(Cl)cc2)c(nc1OCc1ccc(F)c(F)c1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H16Cl3F2NO3/c1-34-26(33)20-12-19(15-3-5-16(27)6-4-15)24(18-8-7-17(28)11-21(18)29)32-25(20)35-13-14-2-9-22(30)23(31)10-14/h2-12H,13H2,1H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160137
PNG
(2-Benzyloxy-5-(4-chloro-phenyl)-6-(2,4-dichloro-ph...)
Show SMILES CCNC(=O)c1cc(-c2ccc(Cl)cc2)c(nc1OCc1ccccc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C27H21Cl3N2O2/c1-2-31-26(33)23-15-22(18-8-10-19(28)11-9-18)25(21-13-12-20(29)14-24(21)30)32-27(23)34-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,31,33)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160131
PNG
(5-(4-Chloro-phenyl)-6-(2,4-dichloro-phenyl)-2-(3,4...)
Show SMILES FCCNC(=O)c1cc(-c2ccc(Cl)cc2)c(nc1OCc1ccc(F)c(F)c1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C27H18Cl3F3N2O2/c28-17-4-2-16(3-5-17)20-13-21(26(36)34-10-9-31)27(37-14-15-1-8-23(32)24(33)11-15)35-25(20)19-7-6-18(29)12-22(19)30/h1-8,11-13H,9-10,14H2,(H,34,36)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160095
PNG
(5-(4-Chloro-phenyl)-6-(2,4-dichloro-phenyl)-2-(3,4...)
Show SMILES CCCNC(=O)c1cc(-c2ccc(Cl)cc2)c(nc1OCc1ccc(F)c(F)c1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C28H21Cl3F2N2O2/c1-2-11-34-27(36)22-14-21(17-4-6-18(29)7-5-17)26(20-9-8-19(30)13-23(20)31)35-28(22)37-15-16-3-10-24(32)25(33)12-16/h3-10,12-14H,2,11,15H2,1H3,(H,34,36)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160132
PNG
(5-(4-Chloro-phenyl)-6-(2,4-dichloro-phenyl)-2-(3,4...)
Show SMILES CC(C)NC(=O)c1cc(-c2ccc(Cl)cc2)c(nc1OCc1ccc(F)c(F)c1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C28H21Cl3F2N2O2/c1-15(2)34-27(36)22-13-21(17-4-6-18(29)7-5-17)26(20-9-8-19(30)12-23(20)31)35-28(22)37-14-16-3-10-24(32)25(33)11-16/h3-13,15H,14H2,1-2H3,(H,34,36)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160143
PNG
(5-(4-Chloro-phenyl)-6-(2,4-dichloro-phenyl)-2-(3,5...)
Show SMILES Fc1cc(F)cc(COc2nc(-c3ccc(Cl)cc3Cl)c(cc2C#N)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C25H13Cl3F2N2O/c26-17-3-1-15(2-4-17)22-9-16(12-31)25(33-13-14-7-19(29)11-20(30)8-14)32-24(22)21-6-5-18(27)10-23(21)28/h1-11H,13H2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259223
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES CC(C)(C)c1nc(N2CCNCC2)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C27H27Cl2N5/c1-27(2,3)26-32-24-21(25(33-26)34-14-12-30-13-15-34)16-20(17-8-10-18(28)11-9-17)23(31-24)19-6-4-5-7-22(19)29/h4-11,16,30H,12-15H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160145
PNG
(2-Butoxy-5-(4-chloro-phenyl)-6-(2,4-dichloro-pheny...)
Show SMILES CCCCOc1nc(-c2ccc(Cl)cc2Cl)c(cc1C(=O)OC)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H20Cl3NO3/c1-3-4-11-30-22-19(23(28)29-2)13-18(14-5-7-15(24)8-6-14)21(27-22)17-10-9-16(25)12-20(17)26/h5-10,12-13H,3-4,11H2,1-2H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160097
PNG
(5-(4-Chloro-phenyl)-6-(2,4-dichloro-phenyl)-2-(3,4...)
Show SMILES CCNC(=O)c1cc(-c2ccc(Cl)cc2)c(nc1OCc1ccc(F)c(F)c1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C27H19Cl3F2N2O2/c1-2-33-26(35)21-13-20(16-4-6-17(28)7-5-16)25(19-9-8-18(29)12-22(19)30)34-27(21)36-14-15-3-10-23(31)24(32)11-15/h3-13H,2,14H2,1H3,(H,33,35)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259339
PNG
(5-tert-butyl-8-(2-chlorophenyl)-9-(4-chlorophenyl)...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(cc2c2n[nH]c(=O)n12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H19Cl2N5O/c1-24(2,3)22-28-20-17(21-29-30-23(32)31(21)22)12-16(13-8-10-14(25)11-9-13)19(27-20)15-6-4-5-7-18(15)26/h4-12H,1-3H3,(H,30,32)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259224
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES CCN(CC)c1nc(nc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C27H28Cl2N4/c1-6-33(7-2)25-21-16-20(17-12-14-18(28)15-13-17)23(19-10-8-9-11-22(19)29)30-24(21)31-26(32-25)27(3,4)5/h8-16H,6-7H2,1-5H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50176420
PNG
(CHEMBL202169 | N-(3-acetyl-1-benzyl-6-(4-chlorophe...)
Show SMILES CC(=O)Nc1c(C(C)=O)c(=O)n(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3Cl)c(cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C31H22Cl3N3O3/c1-17(38)27-29(35-18(2)39)25-15-24(20-8-10-21(32)11-9-20)28(23-13-12-22(33)14-26(23)34)36-30(25)37(31(27)40)16-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3,(H,35,39)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at the CB1 receptor


Bioorg Med Chem Lett 16: 681-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.028
BindingDB Entry DOI: 10.7270/Q2PZ58CM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50176424
PNG
(CHEMBL201388 | N-(3-acetyl-6-(4-chlorophenyl)-7-(2...)
Show SMILES CC(C)Cn1c2nc(-c3ccc(Cl)cc3Cl)c(cc2c(NC(C)=O)c(C(C)=O)c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H24Cl3N3O3/c1-14(2)13-34-27-22(26(32-16(4)36)24(15(3)35)28(34)37)12-21(17-5-7-18(29)8-6-17)25(33-27)20-10-9-19(30)11-23(20)31/h5-12,14H,13H2,1-4H3,(H,32,36)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at the CB1 receptor


Bioorg Med Chem Lett 16: 681-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.028
BindingDB Entry DOI: 10.7270/Q2PZ58CM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259225
PNG
(CHEMBL513648 | N,2-di-tert-butyl-7-(2-chlorophenyl...)
Show SMILES CC(C)(C)Nc1nc(nc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C27H28Cl2N4/c1-26(2,3)25-31-23-20(24(32-25)33-27(4,5)6)15-19(16-11-13-17(28)14-12-16)22(30-23)18-9-7-8-10-21(18)29/h7-15H,1-6H3,(H,30,31,32,33)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160103
PNG
(5-(4-Chloro-phenyl)-6-(2,4-dichloro-phenyl)-2-(2,4...)
Show SMILES Fc1ccc(COc2nc(-c3ccc(Cl)cc3Cl)c(cc2C#N)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C25H13Cl3F2N2O/c26-17-4-1-14(2-5-17)21-9-16(12-31)25(33-13-15-3-7-19(29)11-23(15)30)32-24(21)20-8-6-18(27)10-22(20)28/h1-11H,13H2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160136
PNG
(5-(4-Chloro-phenyl)-2-cyclohexylmethoxy-6-(2,4-dic...)
Show SMILES COC(=O)c1cc(-c2ccc(Cl)cc2)c(nc1OCC1CCCCC1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H24Cl3NO3/c1-32-26(31)22-14-21(17-7-9-18(27)10-8-17)24(20-12-11-19(28)13-23(20)29)30-25(22)33-15-16-5-3-2-4-6-16/h7-14,16H,2-6,15H2,1H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 2.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259491
PNG
(5-tert-butyl-8-(2-chlorophenyl)-9-(4-methoxyphenyl...)
Show SMILES COc1ccc(cc1)-c1cc2c3n[nH]c(=O)n3c(nc2nc1-c1ccccc1Cl)C(C)(C)C
Show InChI InChI=1S/C25H22ClN5O2/c1-25(2,3)23-28-21-18(22-29-30-24(32)31(22)23)13-17(14-9-11-15(33-4)12-10-14)20(27-21)16-7-5-6-8-19(16)26/h5-13H,1-4H3,(H,30,32)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160099
PNG
(5-(4-Chloro-phenyl)-6-(2,4-dichloro-phenyl)-2-(4-f...)
Show SMILES Fc1ccc(COc2nc(-c3ccc(Cl)cc3Cl)c(cc2C#N)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C25H14Cl3FN2O/c26-18-5-3-16(4-6-18)22-11-17(13-30)25(32-14-15-1-8-20(29)9-2-15)31-24(22)21-10-7-19(27)12-23(21)28/h1-12H,14H2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160125
PNG
(5-(4-Chloro-phenyl)-6-(2,4-dichloro-phenyl)-2-(3,4...)
Show SMILES CNC(=O)c1cc(-c2ccc(Cl)cc2)c(nc1OCc1ccc(F)c(F)c1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H17Cl3F2N2O2/c1-32-25(34)20-12-19(15-3-5-16(27)6-4-15)24(18-8-7-17(28)11-21(18)29)33-26(20)35-13-14-2-9-22(30)23(31)10-14/h2-12H,13H2,1H3,(H,32,34)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259392
PNG
(2-(5-tert-butyl-9-(4-chlorophenyl)-3-oxo-2,3-dihyd...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccccc3C#N)c(cc2c2n[nH]c(=O)n12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H19ClN6O/c1-25(2,3)23-29-21-19(22-30-31-24(33)32(22)23)12-18(14-8-10-16(26)11-9-14)20(28-21)17-7-5-4-6-15(17)13-27/h4-12H,1-3H3,(H,31,33)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160108
PNG
(5-(4-Chloro-phenyl)-6-(2,4-dichloro-phenyl)-2-(4-t...)
Show SMILES FC(F)(F)c1ccc(COc2nc(-c3ccc(Cl)cc3Cl)c(cc2C#N)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C26H14Cl3F3N2O/c27-19-7-3-16(4-8-19)22-11-17(13-33)25(34-24(22)21-10-9-20(28)12-23(21)29)35-14-15-1-5-18(6-2-15)26(30,31)32/h1-12H,14H2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160117
PNG
(5-(4-Chloro-phenyl)-2-cyclohexylmethoxy-6-(2,4-dic...)
Show SMILES CNC(=O)c1cc(-c2ccc(Cl)cc2)c(nc1OCC1CCCCC1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H25Cl3N2O2/c1-30-25(32)22-14-21(17-7-9-18(27)10-8-17)24(20-12-11-19(28)13-23(20)29)31-26(22)33-15-16-5-3-2-4-6-16/h7-14,16H,2-6,15H2,1H3,(H,30,32)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50204178
PNG
(5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-(3,4-d...)
Show SMILES CC(C)NC(=O)c1cc(-c2ccc(Cl)cc2)c(nc1Oc1ccc(F)c(F)c1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C27H19Cl3F2N2O2/c1-14(2)33-26(35)21-13-20(15-3-5-16(28)6-4-15)25(19-9-7-17(29)11-22(19)30)34-27(21)36-18-8-10-23(31)24(32)12-18/h3-14H,1-2H3,(H,33,35)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at CB1 receptor


Bioorg Med Chem Lett 17: 2031-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.005
BindingDB Entry DOI: 10.7270/Q27944BJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160113
PNG
(2-Benzyloxy-5-(4-chloro-phenyl)-6-(2,4-dichloro-ph...)
Show SMILES COC(=O)c1cc(-c2ccc(Cl)cc2)c(nc1OCc1ccccc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H18Cl3NO3/c1-32-26(31)22-14-21(17-7-9-18(27)10-8-17)24(20-12-11-19(28)13-23(20)29)30-25(22)33-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50176431
PNG
(CHEMBL371252 | N-(3-acetyl-6-(4-chlorophenyl)-7-(2...)
Show SMILES COCCn1c2nc(-c3ccc(Cl)cc3Cl)c(cc2c(NC(C)=O)c(C(C)=O)c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H22Cl3N3O4/c1-14(34)23-25(31-15(2)35)21-13-20(16-4-6-17(28)7-5-16)24(19-9-8-18(29)12-22(19)30)32-26(21)33(27(23)36)10-11-37-3/h4-9,12-13H,10-11H2,1-3H3,(H,31,35)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at the CB1 receptor


Bioorg Med Chem Lett 16: 681-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.028
BindingDB Entry DOI: 10.7270/Q2PZ58CM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50204174
PNG
(5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-(3,4-d...)
Show SMILES Fc1ccc(Oc2nc(-c3ccc(Cl)cc3Cl)c(cc2C#N)-c2ccc(Cl)cc2)cc1F
Show InChI InChI=1S/C24H11Cl3F2N2O/c25-15-3-1-13(2-4-15)19-9-14(12-30)24(32-17-6-8-21(28)22(29)11-17)31-23(19)18-7-5-16(26)10-20(18)27/h1-11H
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at CB1 receptor


Bioorg Med Chem Lett 17: 2031-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.005
BindingDB Entry DOI: 10.7270/Q27944BJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50204174
PNG
(5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-(3,4-d...)
Show SMILES Fc1ccc(Oc2nc(-c3ccc(Cl)cc3Cl)c(cc2C#N)-c2ccc(Cl)cc2)cc1F
Show InChI InChI=1S/C24H11Cl3F2N2O/c25-15-3-1-13(2-4-15)19-9-14(12-30)24(32-17-6-8-21(28)22(29)11-17)31-23(19)18-7-5-16(26)10-20(18)27/h1-11H
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at cannabinoid CB1 receptor (unknown origin)


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50204180
PNG
(6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(4-(3,5-di...)
Show SMILES Fc1cc(F)cc(c1)S(=O)(=O)N1CCN(CC1)c1nc(-c2ccccc2Cl)c(cc1C#N)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H20Cl2F2N4O2S/c29-20-7-5-18(6-8-20)25-13-19(17-33)28(34-27(25)24-3-1-2-4-26(24)30)35-9-11-36(12-10-35)39(37,38)23-15-21(31)14-22(32)16-23/h1-8,13-16H,9-12H2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at CB1 receptor


Bioorg Med Chem Lett 17: 2031-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.005
BindingDB Entry DOI: 10.7270/Q27944BJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50204179
PNG
(5-(4-chlorophenyl)-2-(3,5-dichlorophenoxy)-6-(2,4-...)
Show SMILES Clc1ccc(cc1)-c1cc(C#N)c(Oc2cc(Cl)cc(Cl)c2)nc1-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C24H11Cl5N2O/c25-15-3-1-13(2-4-15)21-7-14(12-30)24(32-19-9-17(27)8-18(28)10-19)31-23(21)20-6-5-16(26)11-22(20)29/h1-11H
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at CB1 receptor


Bioorg Med Chem Lett 17: 2031-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.005
BindingDB Entry DOI: 10.7270/Q27944BJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50204185
PNG
(2-(3-chlorophenoxy)-5-(4-chlorophenyl)-6-(2,4-dich...)
Show SMILES Clc1ccc(cc1)-c1cc(C#N)c(Oc2cccc(Cl)c2)nc1-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C24H12Cl4N2O/c25-16-6-4-14(5-7-16)21-10-15(13-29)24(31-19-3-1-2-17(26)11-19)30-23(21)20-9-8-18(27)12-22(20)28/h1-12H
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at CB1 receptor


Bioorg Med Chem Lett 17: 2031-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.005
BindingDB Entry DOI: 10.7270/Q27944BJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50161572
PNG
(5-(4-Chloro-phenyl)-4-(2,4-dichloro-phenyl)-1-meth...)
Show SMILES Cn1c(nc(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C23H22Cl3N3O/c1-29-21(14-7-9-15(24)10-8-14)20(18-12-11-16(25)13-19(18)26)28-22(29)23(30)27-17-5-3-2-4-6-17/h7-13,17H,2-6H2,1H3,(H,27,30)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells


Bioorg Med Chem Lett 15: 1441-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.078
BindingDB Entry DOI: 10.7270/Q2F18Z7R
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50161569
PNG
(5-(4-Chloro-phenyl)-4-(2,4-dichloro-phenyl)-1-ethy...)
Show SMILES CCn1c(nc(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C24H24Cl3N3O/c1-2-30-22(15-8-10-16(25)11-9-15)21(19-13-12-17(26)14-20(19)27)29-23(30)24(31)28-18-6-4-3-5-7-18/h8-14,18H,2-7H2,1H3,(H,28,31)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 4.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells


Bioorg Med Chem Lett 15: 1441-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.078
BindingDB Entry DOI: 10.7270/Q2F18Z7R
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259269
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES CC(C)Nc1nc(nc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C26H26Cl2N4/c1-15(2)29-23-20-14-19(16-10-12-17(27)13-11-16)22(18-8-6-7-9-21(18)28)30-24(20)32-25(31-23)26(3,4)5/h6-15H,1-5H3,(H,29,30,31,32)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 4.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160092
PNG
(5-(4-Chloro-phenyl)-2-cyclohexylmethoxy-6-(2,4-dic...)
Show SMILES CCCNC(=O)c1cc(-c2ccc(Cl)cc2)c(nc1OCC1CCCCC1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C28H29Cl3N2O2/c1-2-14-32-27(34)24-16-23(19-8-10-20(29)11-9-19)26(22-13-12-21(30)15-25(22)31)33-28(24)35-17-18-6-4-3-5-7-18/h8-13,15-16,18H,2-7,14,17H2,1H3,(H,32,34)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 5.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50176423
PNG
(CHEMBL202064 | N-(3-acetyl-6-(4-chlorophenyl)-7-(2...)
Show SMILES CC(=O)Nc1c(C(C)=O)c(=O)n(CC2CCCO2)c2nc(-c3ccc(Cl)cc3Cl)c(cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H24Cl3N3O4/c1-15(36)25-27(33-16(2)37)23-13-22(17-5-7-18(30)8-6-17)26(21-10-9-19(31)12-24(21)32)34-28(23)35(29(25)38)14-20-4-3-11-39-20/h5-10,12-13,20H,3-4,11,14H2,1-2H3,(H,33,37)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 5.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at the CB1 receptor


Bioorg Med Chem Lett 16: 681-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.028
BindingDB Entry DOI: 10.7270/Q2PZ58CM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50161585
PNG
(4,5-Bis-(2,4-dichloro-phenyl)-1-methyl-1H-imidazol...)
Show SMILES Cn1c(nc(c1-c1ccc(Cl)cc1Cl)-c1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1 |(-3.45,1.69,;-2.24,1.1,;-.74,2.18,;.54,1.31,;.09,-.17,;-1.45,-.22,;-2.19,-1.57,;-1.4,-2.88,;-2.15,-4.24,;-3.68,-4.27,;-4.45,-5.61,;-4.48,-2.94,;-3.73,-1.59,;-4.52,-.28,;.89,-1.5,;.15,-2.85,;.96,-4.17,;2.5,-4.14,;3.3,-5.46,;3.24,-2.78,;2.43,-1.45,;3.17,-.1,;-.77,3.73,;-2.12,4.47,;.56,4.52,;1.9,3.82,;1.9,5.33,;3.22,6.1,;4.55,5.33,;4.55,3.82,;3.22,3.03,)|
Show InChI InChI=1S/C23H21Cl4N3O/c1-30-21(17-10-8-14(25)12-19(17)27)20(16-9-7-13(24)11-18(16)26)29-22(30)23(31)28-15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,28,31)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 5.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells


Bioorg Med Chem Lett 15: 1441-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.078
BindingDB Entry DOI: 10.7270/Q2F18Z7R
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50204194
PNG
(5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-(3,4-d...)
Show SMILES CN(C)NC(=O)c1cc(-c2ccc(Cl)cc2)c(nc1Oc1ccc(F)c(F)c1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H18Cl3F2N3O2/c1-34(2)33-25(35)20-13-19(14-3-5-15(27)6-4-14)24(18-9-7-16(28)11-21(18)29)32-26(20)36-17-8-10-22(30)23(31)12-17/h3-13H,1-2H3,(H,33,35)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 5.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at CB1 receptor


Bioorg Med Chem Lett 17: 2031-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.005
BindingDB Entry DOI: 10.7270/Q27944BJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50204187
PNG
(2-(1H-benzo[d][1,2,3]triazol-1-yl)-5-(4-chlorophen...)
Show SMILES Clc1ccc(cc1)-c1cc(C#N)c(nc1-c1ccc(Cl)cc1Cl)-n1nnc2ccccc12
Show InChI InChI=1S/C24H12Cl3N5/c25-16-7-5-14(6-8-16)19-11-15(13-28)24(32-22-4-2-1-3-21(22)30-31-32)29-23(19)18-10-9-17(26)12-20(18)27/h1-12H
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at CB1 receptor


Bioorg Med Chem Lett 17: 2031-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.005
BindingDB Entry DOI: 10.7270/Q27944BJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50204176
PNG
(CHEMBL247910 | N-(2-(5-(4-chlorophenyl)-3-cyano-6-...)
Show SMILES Clc1ccc(cc1)-c1cc(C#N)c(OCCNC(=O)C2CCC2)nc1-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C25H20Cl3N3O2/c26-18-6-4-15(5-7-18)21-12-17(14-29)25(33-11-10-30-24(32)16-2-1-3-16)31-23(21)20-9-8-19(27)13-22(20)28/h4-9,12-13,16H,1-3,10-11H2,(H,30,32)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 5.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at CB1 receptor


Bioorg Med Chem Lett 17: 2031-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.005
BindingDB Entry DOI: 10.7270/Q27944BJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50204173
PNG
(6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(3,3-dimet...)
Show SMILES CC(C)(C)C#Cc1nc(-c2ccccc2Cl)c(cc1C#N)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H18Cl2N2/c1-24(2,3)13-12-22-17(15-27)14-20(16-8-10-18(25)11-9-16)23(28-22)19-6-4-5-7-21(19)26/h4-11,14H,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at CB1 receptor


Bioorg Med Chem Lett 17: 2031-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.005
BindingDB Entry DOI: 10.7270/Q27944BJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259390
PNG
(4-(5-tert-butyl-8-(2-chlorophenyl)-3-oxo-2,3-dihyd...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(cc2c2n[nH]c(=O)n12)-c1ccc(cc1)C#N
Show InChI InChI=1S/C25H19ClN6O/c1-25(2,3)23-29-21-18(22-30-31-24(33)32(22)23)12-17(15-10-8-14(13-27)9-11-15)20(28-21)16-6-4-5-7-19(16)26/h4-12H,1-3H3,(H,31,33)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 5.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259140
PNG
(2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophe...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccc(Cl)cc3Cl)c(cc2c(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H18Cl3N3O/c1-23(2,3)22-28-20-17(21(30)29-22)11-16(12-4-6-13(24)7-5-12)19(27-20)15-9-8-14(25)10-18(15)26/h4-11H,1-3H3,(H,27,28,29,30)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 580 total )  |  Next  |  Last  >>
Jump to: