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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 = 'BDBM50012152'   
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))
BDBM50012152
PNG
(CHEMBL3264441)
Show SMILES CCOC(=O)C(CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)OC(=O)[C@H]1Cc2ccc(O)cc2CN1 |r|
Show InChI InChI=1S/C28H36N2O6/c1-4-35-27(34)25(36-26(33)24-13-19-8-9-23(32)12-20(19)15-29-24)17-30-11-10-28(3,18(2)16-30)21-6-5-7-22(31)14-21/h5-9,12,14,18,24-25,29,31-32H,4,10-11,13,15-17H2,1-3H3/t18-,24+,25?,28+/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
1.70n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from kappa opioid receptor (unknown origin) expressed in CHO cells membranes


Bioorg Med Chem Lett 24: 2021-32 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.040
BindingDB Entry DOI: 10.7270/Q2222WBX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50012152
PNG
(CHEMBL3264441)
Show SMILES CCOC(=O)C(CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)OC(=O)[C@H]1Cc2ccc(O)cc2CN1 |r|
Show InChI InChI=1S/C28H36N2O6/c1-4-35-27(34)25(36-26(33)24-13-19-8-9-23(32)12-20(19)15-29-24)17-30-11-10-28(3,18(2)16-30)21-6-5-7-22(31)14-21/h5-9,12,14,18,24-25,29,31-32H,4,10-11,13,15-17H2,1-3H3/t18-,24+,25?,28+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.40n/an/an/an/an/an/an/an/a



University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr


Eur J Med Chem 141: 632-647 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.012
BindingDB Entry DOI: 10.7270/Q2V98BQ2
More data for this
Ligand-Target Pair