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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 1/Mu-type opioid receptor' and Ligand = 'BDBM50238620'   
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))
BDBM50238620
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(4-Bromobenzoyloxy)...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(Br)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C28H29BrO8/c1-27-10-8-18-26(33)37-21(16-9-11-35-14-16)13-28(18,2)23(27)22(30)20(12-19(27)25(32)34-3)36-24(31)15-4-6-17(29)7-5-15/h4-7,9,11,14,18-21,23H,8,10,12-13H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
10n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 51: 2421-31 (2008)


Article DOI: 10.1021/jm701162g
BindingDB Entry DOI: 10.7270/Q2DV1KR7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50238620
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(4-Bromobenzoyloxy)...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(Br)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C28H29BrO8/c1-27-10-8-18-26(33)37-21(16-9-11-35-14-16)13-28(18,2)23(27)22(30)20(12-19(27)25(32)34-3)36-24(31)15-4-6-17(29)7-5-15/h4-7,9,11,14,18-21,23H,8,10,12-13H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
10n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125]OXY from mu opioid receptor


J Nat Prod 69: 914-8 (2006)


Article DOI: 10.1021/np060094b
BindingDB Entry DOI: 10.7270/Q28W3D22
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50238620
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(4-Bromobenzoyloxy)...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(Br)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C28H29BrO8/c1-27-10-8-18-26(33)37-21(16-9-11-35-14-16)13-28(18,2)23(27)22(30)20(12-19(27)25(32)34-3)36-24(31)15-4-6-17(29)7-5-15/h4-7,9,11,14,18-21,23H,8,10,12-13H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1
PDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 4.89E+3n/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay


J Med Chem 51: 2421-31 (2008)


Article DOI: 10.1021/jm701162g
BindingDB Entry DOI: 10.7270/Q2DV1KR7
More data for this
Ligand-Target Pair