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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 1/Mu-type opioid receptor' and Ligand = 'BDBM50101099'   
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/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50101099
PNG
(CHEMBL3326228)
Show SMILES Cl.CN(C)[C@]1(CC[C@@]2(CC1)NCCc1c2[nH]c2ccccc12)c1ccccc1 |r,wU:4.2,wD:7.9,(19.24,-9.37,;10.32,-12.36,;8.84,-12.77,;7.74,-11.68,;8.44,-14.27,;7.67,-15.59,;6.14,-15.59,;5.38,-14.26,;6.14,-12.93,;7.68,-12.94,;4.47,-15.52,;2.93,-15.35,;2.3,-13.94,;3.21,-12.69,;4.75,-12.85,;5.38,-11.44,;4.23,-10.41,;4.23,-8.85,;2.89,-8.09,;1.56,-8.86,;1.56,-10.41,;2.89,-11.18,;9.98,-14.28,;10.74,-15.62,;12.28,-15.63,;13.06,-14.29,;12.29,-12.95,;10.75,-12.95,)|
Show InChI InChI=1/C24H29N3.ClH/c1-27(2)24(18-8-4-3-5-9-18)15-13-23(14-16-24)22-20(12-17-25-23)19-10-6-7-11-21(19)26-22;/h3-11,25-26H,12-17H2,1-2H3;1H/t23-,24-;
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.390n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay


ACS Med Chem Lett 5: 857-62 (2014)


Article DOI: 10.1021/ml500117c
BindingDB Entry DOI: 10.7270/Q25140ZK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50101099
PNG
(CHEMBL3326228)
Show SMILES Cl.CN(C)[C@]1(CC[C@@]2(CC1)NCCc1c2[nH]c2ccccc12)c1ccccc1 |r,wU:4.2,wD:7.9,(19.24,-9.37,;10.32,-12.36,;8.84,-12.77,;7.74,-11.68,;8.44,-14.27,;7.67,-15.59,;6.14,-15.59,;5.38,-14.26,;6.14,-12.93,;7.68,-12.94,;4.47,-15.52,;2.93,-15.35,;2.3,-13.94,;3.21,-12.69,;4.75,-12.85,;5.38,-11.44,;4.23,-10.41,;4.23,-8.85,;2.89,-8.09,;1.56,-8.86,;1.56,-10.41,;2.89,-11.18,;9.98,-14.28,;10.74,-15.62,;12.28,-15.63,;13.06,-14.29,;12.29,-12.95,;10.75,-12.95,)|
Show InChI InChI=1/C24H29N3.ClH/c1-27(2)24(18-8-4-3-5-9-18)15-13-23(14-16-24)22-20(12-17-25-23)19-10-6-7-11-21(19)26-22;/h3-11,25-26H,12-17H2,1-2H3;1H/t23-,24-;
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.200n/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant MOP receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by scintillation proxi...


ACS Med Chem Lett 5: 857-62 (2014)


Article DOI: 10.1021/ml500117c
BindingDB Entry DOI: 10.7270/Q25140ZK
More data for this
Ligand-Target Pair