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BDBM50376849 CHEMBL438561

SMILES: COC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1

InChI Key: InChIKey=YYSNCTVQAHLFAK-DJGQEPPCSA-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 = 50376849   
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))
BDBM50376849
PNG
(CHEMBL438561)
Show SMILES COC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C27H31NO8S/c1-26-11-9-18-25(31)36-21(16-10-12-35-15-16)14-27(18,2)23(26)22(29)20(13-19(26)24(30)34-3)28-37(32,33)17-7-5-4-6-8-17/h4-8,10,12,15,18-21,23,28H,9,11,13-14H2,1-3H3/t18-,19-,20-,21-,23-,26-,27-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
1.40E+3n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay


J Med Chem 51: 2421-31 (2008)


Article DOI: 10.1021/jm701162g
BindingDB Entry DOI: 10.7270/Q2DV1KR7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50376849
PNG
(CHEMBL438561)
Show SMILES COC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C27H31NO8S/c1-26-11-9-18-25(31)36-21(16-10-12-35-15-16)14-27(18,2)23(26)22(29)20(13-19(26)24(30)34-3)28-37(32,33)17-7-5-4-6-8-17/h4-8,10,12,15,18-21,23,28H,9,11,13-14H2,1-3H3/t18-,19-,20-,21-,23-,26-,27-/m0/s1
PDB

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UniProtKB/SwissProt

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



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 51: 2421-31 (2008)


Article DOI: 10.1021/jm701162g
BindingDB Entry DOI: 10.7270/Q2DV1KR7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50376849
PNG
(CHEMBL438561)
Show SMILES COC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C27H31NO8S/c1-26-11-9-18-25(31)36-21(16-10-12-35-15-16)14-27(18,2)23(26)22(29)20(13-19(26)24(30)34-3)28-37(32,33)17-7-5-4-6-8-17/h4-8,10,12,15,18-21,23,28H,9,11,13-14H2,1-3H3/t18-,19-,20-,21-,23-,26-,27-/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+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 51: 2421-31 (2008)


Article DOI: 10.1021/jm701162g
BindingDB Entry DOI: 10.7270/Q2DV1KR7
More data for this
Ligand-Target Pair