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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Mu-type opioid receptor' and Ligand = 'BDBM438945'   
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM438945
PNG
(US10604489, Compound 106 | US11180455, Compound 10...)
Show SMILES COC1(C2CCCC1CN(C2)C12CC(C1)(C2)c1ccccc1)c1ccnc(c1)C(N)=O |TLB:22:2:5.4.6:8.10.9,THB:1:2:5.4.6:8.10.9|
Show InChI InChI=1S/C26H31N3O2/c1-31-26(19-10-11-28-22(12-19)23(27)30)20-8-5-9-21(26)14-29(13-20)25-15-24(16-25,17-25)18-6-3-2-4-7-18/h2-4,6-7,10-12,20-21H,5,8-9,13-17H2,1H3,(H2,27,30)
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PC cid
PC sid
UniChem
US Patent
<1n/an/an/an/an/an/an/an/a


TBA

Assay Description
The Ki (binding affinity) for μ-receptor was determined with a previously described method using a competitive displacement assay (Neumeyer et a...


Citation and Details

BindingDB Entry DOI: 10.7270/Q24J0J91
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM438945
PNG
(US10604489, Compound 106 | US11180455, Compound 10...)
Show SMILES COC1(C2CCCC1CN(C2)C12CC(C1)(C2)c1ccccc1)c1ccnc(c1)C(N)=O |TLB:22:2:5.4.6:8.10.9,THB:1:2:5.4.6:8.10.9|
Show InChI InChI=1S/C26H31N3O2/c1-31-26(19-10-11-28-22(12-19)23(27)30)20-8-5-9-21(26)14-29(13-20)25-15-24(16-25,17-25)18-6-3-2-4-7-18/h2-4,6-7,10-12,20-21H,5,8-9,13-17H2,1H3,(H2,27,30)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
<1n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed one type of the cloned human opioid receptor were incubated with 12 d...


US Patent US10604489 (2020)


BindingDB Entry DOI: 10.7270/Q2RN3BWX
More data for this
Ligand-Target Pair