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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50531920'   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531920
PNG
(CHEMBL4434885 | US10676469, Compound A)
Show SMILES CCc1ccc2nc(N3CCC(CC3)NCC3(C)COC3)c(cc2c1)-c1nc(C)no1
Show InChI InChI=1S/C24H31N5O2/c1-4-17-5-6-21-18(11-17)12-20(23-26-16(2)28-31-23)22(27-21)29-9-7-19(8-10-29)25-13-24(3)14-30-15-24/h5-6,11-12,19,25H,4,7-10,13-15H2,1-3H3
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531920
PNG
(CHEMBL4434885 | US10676469, Compound A)
Show SMILES CCc1ccc2nc(N3CCC(CC3)NCC3(C)COC3)c(cc2c1)-c1nc(C)no1
Show InChI InChI=1S/C24H31N5O2/c1-4-17-5-6-21-18(11-17)12-20(23-26-16(2)28-31-23)22(27-21)29-9-7-19(8-10-29)25-13-24(3)14-30-15-24/h5-6,11-12,19,25H,4,7-10,13-15H2,1-3H3
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PC cid
PC sid
UniChem
US Patent
n/an/a 5.5n/an/an/an/an/an/a



BLACKTHORN THERAPEUTICS, INC.; THE SCRIPPS RESEARCH INSTITUTE

US Patent


Assay Description
The cell line for the OPRK1 antagonist assay stably expresses the following elements: The carboxy terminus of the OPRK1 receptor has a 7-amino acid l...


US Patent US10676469 (2020)


BindingDB Entry DOI: 10.7270/Q26W9F41
More data for this
Ligand-Target Pair