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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 1' and Ligand = 'BDBM50301042'   
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))
BDBM50301042
PNG
(CHEMBL572097 | N-((2S,3S)-4-(4-chlorophenyl)-3-(3-...)
Show SMILES C[C@H](NC(=O)C(C)(C)Nc1cc2ccccc2cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C30H29ClN4O/c1-20(27(16-21-11-13-26(31)14-12-21)24-10-6-7-22(15-24)18-32)34-29(36)30(2,3)35-28-17-23-8-4-5-9-25(23)19-33-28/h4-15,17,19-20,27H,16H2,1-3H3,(H,33,35)(H,34,36)/t20-,27+/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 10.1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 5195-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.046
BindingDB Entry DOI: 10.7270/Q2028RMH
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50301042
PNG
(CHEMBL572097 | N-((2S,3S)-4-(4-chlorophenyl)-3-(3-...)
Show SMILES C[C@H](NC(=O)C(C)(C)Nc1cc2ccccc2cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C30H29ClN4O/c1-20(27(16-21-11-13-26(31)14-12-21)24-10-6-7-22(15-24)18-32)34-29(36)30(2,3)35-28-17-23-8-4-5-9-25(23)19-33-28/h4-15,17,19-20,27H,16H2,1-3H3,(H,33,35)(H,34,36)/t20-,27+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.90n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human CB1 receptor assessed as forskolin-induced cAMP level by adenylyl cyclase activation flash plate assay


Bioorg Med Chem Lett 19: 5195-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.046
BindingDB Entry DOI: 10.7270/Q2028RMH
More data for this
Ligand-Target Pair