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BDBM50402462 CHEMBL2204024

SMILES: CC1(C)O[C@@H]2N3[C@H]1OC(C)(C)[C@@H]3O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3Cc1ccccc1)c45

InChI Key: InChIKey=XQCFLBQQSWNZRE-DYGSONBPSA-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 = 50402462   
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
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50402462
PNG
(CHEMBL2204024)
Show SMILES CC1(C)O[C@@H]2N3[C@H]1OC(C)(C)[C@@H]3O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3Cc1ccccc1)c45 |r|
Show InChI InChI=1S/C32H38N2O6/c1-28(2)25-34-26(29(3,4)38-25)40-31(27(34)39-28)12-13-32(36)21-16-19-10-11-20(35)23-22(19)30(32,24(31)37-23)14-15-33(21)17-18-8-6-5-7-9-18/h5-11,21,24-27,35-36H,12-17H2,1-4H3/t21-,24-,25+,26+,27+,30+,31+,32-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum


Bioorg Med Chem Lett 22: 7551-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.023
BindingDB Entry DOI: 10.7270/Q29P32T1
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50402462
PNG
(CHEMBL2204024)
Show SMILES CC1(C)O[C@@H]2N3[C@H]1OC(C)(C)[C@@H]3O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3Cc1ccccc1)c45 |r|
Show InChI InChI=1S/C32H38N2O6/c1-28(2)25-34-26(29(3,4)38-25)40-31(27(34)39-28)12-13-32(36)21-16-19-10-11-20(35)23-22(19)30(32,24(31)37-23)14-15-33(21)17-18-8-6-5-7-9-18/h5-11,21,24-27,35-36H,12-17H2,1-4H3/t21-,24-,25+,26+,27+,30+,31+,32-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum


Bioorg Med Chem Lett 22: 7551-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.023
BindingDB Entry DOI: 10.7270/Q29P32T1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50402462
PNG
(CHEMBL2204024)
Show SMILES CC1(C)O[C@@H]2N3[C@H]1OC(C)(C)[C@@H]3O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3Cc1ccccc1)c45 |r|
Show InChI InChI=1S/C32H38N2O6/c1-28(2)25-34-26(29(3,4)38-25)40-31(27(34)39-28)12-13-32(36)21-16-19-10-11-20(35)23-22(19)30(32,24(31)37-23)14-15-33(21)17-18-8-6-5-7-9-18/h5-11,21,24-27,35-36H,12-17H2,1-4H3/t21-,24-,25+,26+,27+,30+,31+,32-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum


Bioorg Med Chem Lett 22: 7551-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.023
BindingDB Entry DOI: 10.7270/Q29P32T1
More data for this
Ligand-Target Pair