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BDBM50380908 CHEMBL2016677

SMILES: Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@]1(O)CC[C@@]35N(C1)C(=O)C1CC1

InChI Key: InChIKey=FDYFRFFIRKUZRA-HMXZAHMDSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50380908   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mu-type opioid receptor


(MOUSE)
BDBM50380908
PNG
(CHEMBL2016677)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@]1(O)CC[C@@]35N(C1)C(=O)C1CC1 |r,THB:26:24:22.21:14.15|
Show InChI InChI=1S/C25H30N2O4/c28-17-6-5-16-11-18-25-8-7-23(30,13-27(25)21(29)15-3-4-15)22-24(25,19(16)20(17)31-22)9-10-26(18)12-14-1-2-14/h5-6,14-15,18,22,28,30H,1-4,7-13H2/t18-,22+,23-,24+,25-/m1/s1
PDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.450n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mouse brain mu opioid receptor


Bioorg Med Chem Lett 22: 2689-92 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.001
BindingDB Entry DOI: 10.7270/Q24X58T4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50380908
PNG
(CHEMBL2016677)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@]1(O)CC[C@@]35N(C1)C(=O)C1CC1 |r,THB:26:24:22.21:14.15|
Show InChI InChI=1S/C25H30N2O4/c28-17-6-5-16-11-18-25-8-7-23(30,13-27(25)21(29)15-3-4-15)22-24(25,19(16)20(17)31-22)9-10-26(18)12-14-1-2-14/h5-6,14-15,18,22,28,30H,1-4,7-13H2/t18-,22+,23-,24+,25-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
9.91n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from kappa opioid receptor in guinea pig cerebellum membrane


Bioorg Med Chem Lett 22: 2689-92 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.001
BindingDB Entry DOI: 10.7270/Q24X58T4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50380908
PNG
(CHEMBL2016677)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@]1(O)CC[C@@]35N(C1)C(=O)C1CC1 |r,THB:26:24:22.21:14.15|
Show InChI InChI=1S/C25H30N2O4/c28-17-6-5-16-11-18-25-8-7-23(30,13-27(25)21(29)15-3-4-15)22-24(25,19(16)20(17)31-22)9-10-26(18)12-14-1-2-14/h5-6,14-15,18,22,28,30H,1-4,7-13H2/t18-,22+,23-,24+,25-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
12.1n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69,593 from mouse brain delta opioid receptor


Bioorg Med Chem Lett 22: 2689-92 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.001
BindingDB Entry DOI: 10.7270/Q24X58T4
More data for this
Ligand-Target Pair