new BindingDB logo
myBDB logout

BDBM50381666 CHEMBL2022307

SMILES: COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccco1

InChI Key: InChIKey=BTVVVOJWIIFSJS-GRTRAUACSA-N

Data: 3 KI  2 EC50

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 5 hits for monomerid = 50381666   
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


(Homo sapiens (Human))
BDBM50381666
PNG
(CHEMBL2022307)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccco1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-10-14(20(26)28-4)22(2)8-7-13-21(27)31-17(15-6-5-9-29-15)11-23(13,3)19(22)18(16)25/h5-6,9,13-14,16-17,19H,7-8,10-11H2,1-4H3/t13-,14-,16-,17-,19-,22-,23-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
30n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 20: 3100-10 (2012)


Article DOI: 10.1016/j.bmc.2012.02.040
BindingDB Entry DOI: 10.7270/Q27H1KK0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50381666
PNG
(CHEMBL2022307)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccco1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-10-14(20(26)28-4)22(2)8-7-13-21(27)31-17(15-6-5-9-29-15)11-23(13,3)19(22)18(16)25/h5-6,9,13-14,16-17,19H,7-8,10-11H2,1-4H3/t13-,14-,16-,17-,19-,22-,23-/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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



The University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 20: 3100-10 (2012)


Article DOI: 10.1016/j.bmc.2012.02.040
BindingDB Entry DOI: 10.7270/Q27H1KK0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50381666
PNG
(CHEMBL2022307)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccco1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-10-14(20(26)28-4)22(2)8-7-13-21(27)31-17(15-6-5-9-29-15)11-23(13,3)19(22)18(16)25/h5-6,9,13-14,16-17,19H,7-8,10-11H2,1-4H3/t13-,14-,16-,17-,19-,22-,23-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 20: 3100-10 (2012)


Article DOI: 10.1016/j.bmc.2012.02.040
BindingDB Entry DOI: 10.7270/Q27H1KK0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50381666
PNG
(CHEMBL2022307)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccco1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-10-14(20(26)28-4)22(2)8-7-13-21(27)31-17(15-6-5-9-29-15)11-23(13,3)19(22)18(16)25/h5-6,9,13-14,16-17,19H,7-8,10-11H2,1-4H3/t13-,14-,16-,17-,19-,22-,23-/m0/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 12n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as caclium mobilization after 1 hrs by fluorescence analy...


Bioorg Med Chem 20: 3100-10 (2012)


Article DOI: 10.1016/j.bmc.2012.02.040
BindingDB Entry DOI: 10.7270/Q27H1KK0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50381666
PNG
(CHEMBL2022307)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccco1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-10-14(20(26)28-4)22(2)8-7-13-21(27)31-17(15-6-5-9-29-15)11-23(13,3)19(22)18(16)25/h5-6,9,13-14,16-17,19H,7-8,10-11H2,1-4H3/t13-,14-,16-,17-,19-,22-,23-/m0/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 140n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as [35S]GTP-gamma-S binding after 3 hrs by liquid scintil...


Bioorg Med Chem 20: 3100-10 (2012)


Article DOI: 10.1016/j.bmc.2012.02.040
BindingDB Entry DOI: 10.7270/Q27H1KK0
More data for this
Ligand-Target Pair