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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50055080'   
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


(Cavia porcellus (domestic guinea pig))
BDBM50055080
PNG
(CHEMBL3323527)
Show SMILES COC(=O)CC(=O)N1CCN(C2C(CCCC12)N1CCC(O)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C24H31Cl2N3O5/c1-34-23(33)13-22(32)28-9-10-29(21(31)12-15-5-6-17(25)18(26)11-15)24-19(3-2-4-20(24)28)27-8-7-16(30)14-27/h5-6,11,16,19-20,24,30H,2-4,7-10,12-14H2,1H3
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
18n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50055080
PNG
(CHEMBL3323527)
Show SMILES COC(=O)CC(=O)N1CCN(C2C(CCCC12)N1CCC(O)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C24H31Cl2N3O5/c1-34-23(33)13-22(32)28-9-10-29(21(31)12-15-5-6-17(25)18(26)11-15)24-19(3-2-4-20(24)28)27-8-7-16(30)14-27/h5-6,11,16,19-20,24,30H,2-4,7-10,12-14H2,1H3
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
180n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50055080
PNG
(CHEMBL3323527)
Show SMILES COC(=O)CC(=O)N1CCN(C2C(CCCC12)N1CCC(O)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C24H31Cl2N3O5/c1-34-23(33)13-22(32)28-9-10-29(21(31)12-15-5-6-17(25)18(26)11-15)24-19(3-2-4-20(24)28)27-8-7-16(30)14-27/h5-6,11,16,19-20,24,30H,2-4,7-10,12-14H2,1H3
PDB

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PC cid
PC sid
UniChem
Article
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n/an/an/an/a 170n/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid...


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair