new BindingDB logo
myBDB logout

BDBM50269283 (2S,4aS,6aR,7R,9S,10aS,10bR)-9-(Pentanoyloxy)-2-(3-furanyl)-dodecahydro-6a,10b-dimethyl-4,10-dioxo-2H-naphtho[2,1-c]pyran-7-carboxylic Acid Methyl Ester::CHEMBL498442

SMILES: CCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1

InChI Key: InChIKey=YGRSMNBLJITOFR-CGPRNCPCSA-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 = 50269283   
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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50269283
PNG
((2S,4aS,6aR,7R,9S,10aS,10bR)-9-(Pentanoyloxy)-2-(3...)
Show SMILES CCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1 |r|
Show InChI InChI=1S/C26H34O8/c1-5-6-7-20(27)33-18-12-17(23(29)31-4)25(2)10-8-16-24(30)34-19(15-9-11-32-14-15)13-26(16,3)22(25)21(18)28/h9,11,14,16-19,22H,5-8,10,12-13H2,1-4H3/t16-,17-,18-,19-,22-,25-,26-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
15n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125]OXY from kappa opioid receptor


J Nat Prod 69: 914-8 (2006)


Article DOI: 10.1021/np060094b
BindingDB Entry DOI: 10.7270/Q28W3D22
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50269283
PNG
((2S,4aS,6aR,7R,9S,10aS,10bR)-9-(Pentanoyloxy)-2-(3...)
Show SMILES CCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1 |r|
Show InChI InChI=1S/C26H34O8/c1-5-6-7-20(27)33-18-12-17(23(29)31-4)25(2)10-8-16-24(30)34-19(15-9-11-32-14-15)13-26(16,3)22(25)21(18)28/h9,11,14,16-19,22H,5-8,10,12-13H2,1-4H3/t16-,17-,18-,19-,22-,25-,26-/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
310n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125]OXY from mu opioid receptor


J Nat Prod 69: 914-8 (2006)


Article DOI: 10.1021/np060094b
BindingDB Entry DOI: 10.7270/Q28W3D22
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50269283
PNG
((2S,4aS,6aR,7R,9S,10aS,10bR)-9-(Pentanoyloxy)-2-(3...)
Show SMILES CCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1 |r|
Show InChI InChI=1S/C26H34O8/c1-5-6-7-20(27)33-18-12-17(23(29)31-4)25(2)10-8-16-24(30)34-19(15-9-11-32-14-15)13-26(16,3)22(25)21(18)28/h9,11,14,16-19,22H,5-8,10,12-13H2,1-4H3/t16-,17-,18-,19-,22-,25-,26-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.97E+3n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125]OXY from delta opioid receptor


J Nat Prod 69: 914-8 (2006)


Article DOI: 10.1021/np060094b
BindingDB Entry DOI: 10.7270/Q28W3D22
More data for this
Ligand-Target Pair