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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 = 'BDBM50130602'   
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))
BDBM50130602
PNG
(3-hydroxy-4-methoxy-17-methyl-18-[1-phenyl-(E)-met...)
Show SMILES COc1ccc2CC3N(C)CC[C@@]4([C@@H]5\C(C[C@]34CCC5=O)=C\c3ccccc3)c2c1O |TLB:4:5:16:8.11.10,29:28:16:8.11.10,THB:21:14:12:17.19.18|
Show InChI InChI=1S/C27H29NO3/c1-28-13-12-27-23-19(14-17-6-4-3-5-7-17)16-26(27,11-10-20(23)29)22(28)15-18-8-9-21(31-2)25(30)24(18)27/h3-9,14,22-23,30H,10-13,15-16H2,1-2H3/b19-14+/t22?,23-,26-,27-/m1/s1
PDB

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KEGG

UniProtKB/SwissProt

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DrugBank
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.200n/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))
BDBM50130602
PNG
(3-hydroxy-4-methoxy-17-methyl-18-[1-phenyl-(E)-met...)
Show SMILES COc1ccc2CC3N(C)CC[C@@]4([C@@H]5\C(C[C@]34CCC5=O)=C\c3ccccc3)c2c1O |TLB:4:5:16:8.11.10,29:28:16:8.11.10,THB:21:14:12:17.19.18|
Show InChI InChI=1S/C27H29NO3/c1-28-13-12-27-23-19(14-17-6-4-3-5-7-17)16-26(27,11-10-20(23)29)22(28)15-18-8-9-21(31-2)25(30)24(18)27/h3-9,14,22-23,30H,10-13,15-16H2,1-2H3/b19-14+/t22?,23-,26-,27-/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 18n/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