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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 = 'BDBM50531913'   
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))
BDBM50531913
PNG
(CHEMBL4584410 | US10676469, Compound 253 | US11124...)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)NC3CCOCC3)c(cc2c1)-c1nc(C)no1
Show InChI InChI=1S/C24H30FN5O2/c1-3-16-12-17-14-20(24-26-15(2)29-32-24)23(28-22(17)21(25)13-16)30-8-4-18(5-9-30)27-19-6-10-31-11-7-19/h12-14,18-19,27H,3-11H2,1-2H3
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PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+3n/an/an/an/an/an/a



BLACKTHORN THERAPEUTICS, INC.; THE SCRIPPS RESEARCH INSTITUTE

US Patent


Assay Description
The purpose of this assay is to confirm the potency and selectivity of compounds synthesized to be OPRK1 Antagonists. This assay monitors the OPRMu1 ...


US Patent US10676469 (2020)


BindingDB Entry DOI: 10.7270/Q26W9F41
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50531913
PNG
(CHEMBL4584410 | US10676469, Compound 253 | US11124...)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)NC3CCOCC3)c(cc2c1)-c1nc(C)no1
Show InChI InChI=1S/C24H30FN5O2/c1-3-16-12-17-14-20(24-26-15(2)29-32-24)23(28-22(17)21(25)13-16)30-8-4-18(5-9-30)27-19-6-10-31-11-7-19/h12-14,18-19,27H,3-11H2,1-2H3
PDB

NCI pathway
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UniProtKB/SwissProt

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antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migra...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair