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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 = 'BDBM50130601'   
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))
BDBM50130601
PNG
(26-[(E)-ethylidene]-19-methoxy-24-methyl-4,24-diaz...)
Show SMILES COc1ccc2CC3N(C)CC[C@@]4([C@@H]5\C(C[C@]34Cc3c5[nH]c4ccccc34)=C\C)c2c1O |TLB:30:29:16:8.11.10,4:5:16:8.11.10|
Show InChI InChI=1S/C28H30N2O2/c1-4-16-14-27-15-19-18-7-5-6-8-20(18)29-25(19)23(16)28(27)11-12-30(2)22(27)13-17-9-10-21(32-3)26(31)24(17)28/h4-10,22-23,29,31H,11-15H2,1-3H3/b16-4+/t22?,23-,27+,28-/m1/s1
PDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
239n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity in recombinant human Opioid receptor kappa 1 transfected into chinese hamster ovary cells by displacing [3H]U-69593 radioligand


J Med Chem 46: 3174-7 (2003)


Article DOI: 10.1021/jm030801n
BindingDB Entry DOI: 10.7270/Q2TH8NGD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50130601
PNG
(26-[(E)-ethylidene]-19-methoxy-24-methyl-4,24-diaz...)
Show SMILES COc1ccc2CC3N(C)CC[C@@]4([C@@H]5\C(C[C@]34Cc3c5[nH]c4ccccc34)=C\C)c2c1O |TLB:30:29:16:8.11.10,4:5:16:8.11.10|
Show InChI InChI=1S/C28H30N2O2/c1-4-16-14-27-15-19-18-7-5-6-8-20(18)29-25(19)23(16)28(27)11-12-30(2)22(27)13-17-9-10-21(32-3)26(31)24(17)28/h4-10,22-23,29,31H,11-15H2,1-3H3/b16-4+/t22?,23-,27+,28-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 2.21E+3n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonistic activity towards opioid receptor kappa 1


J Med Chem 46: 3174-7 (2003)


Article DOI: 10.1021/jm030801n
BindingDB Entry DOI: 10.7270/Q2TH8NGD
More data for this
Ligand-Target Pair