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SMILES: COCCN[C@H]1[C@@H](CCc2ccccc12)c1ccsc1

InChI Key: InChIKey=XFZOACPROGGFGC-DLBZAZTESA-N

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 = 50276409   
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


(Homo sapiens (Human))
BDBM50276409
PNG
((1S,2S)-N-(2-methoxyethyl)-2-(thiophen-3-yl)-1,2,3...)
Show SMILES COCCN[C@H]1[C@@H](CCc2ccccc12)c1ccsc1 |r|
Show InChI InChI=1S/C17H21NOS/c1-19-10-9-18-17-15-5-3-2-4-13(15)6-7-16(17)14-8-11-20-12-14/h2-5,8,11-12,16-18H,6-7,9-10H2,1H3/t16-,17+/m0/s1
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Article
PubMed
n/an/a 5.30n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Displacement of [125I]FK33824 from human cloned mu opioid receptor


Bioorg Med Chem Lett 19: 1228-32 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.095
BindingDB Entry DOI: 10.7270/Q2GT5N2W
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50276409
PNG
((1S,2S)-N-(2-methoxyethyl)-2-(thiophen-3-yl)-1,2,3...)
Show SMILES COCCN[C@H]1[C@@H](CCc2ccccc12)c1ccsc1 |r|
Show InChI InChI=1S/C17H21NOS/c1-19-10-9-18-17-15-5-3-2-4-13(15)6-7-16(17)14-8-11-20-12-14/h2-5,8,11-12,16-18H,6-7,9-10H2,1H3/t16-,17+/m0/s1
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Article
PubMed
n/an/a 3.80E+3n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Displacement of [125I]deltorphin 2 from human cloned delta opioid receptor


Bioorg Med Chem Lett 19: 1228-32 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.095
BindingDB Entry DOI: 10.7270/Q2GT5N2W
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50276409
PNG
((1S,2S)-N-(2-methoxyethyl)-2-(thiophen-3-yl)-1,2,3...)
Show SMILES COCCN[C@H]1[C@@H](CCc2ccccc12)c1ccsc1 |r|
Show InChI InChI=1S/C17H21NOS/c1-19-10-9-18-17-15-5-3-2-4-13(15)6-7-16(17)14-8-11-20-12-14/h2-5,8,11-12,16-18H,6-7,9-10H2,1H3/t16-,17+/m0/s1
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Article
PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Activity at human cloned mu opioid receptor assessed as reversal of DAMGO-induced [35S]GTPgammaS binding


Bioorg Med Chem Lett 19: 1228-32 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.095
BindingDB Entry DOI: 10.7270/Q2GT5N2W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50276409
PNG
((1S,2S)-N-(2-methoxyethyl)-2-(thiophen-3-yl)-1,2,3...)
Show SMILES COCCN[C@H]1[C@@H](CCc2ccccc12)c1ccsc1 |r|
Show InChI InChI=1S/C17H21NOS/c1-19-10-9-18-17-15-5-3-2-4-13(15)6-7-16(17)14-8-11-20-12-14/h2-5,8,11-12,16-18H,6-7,9-10H2,1H3/t16-,17+/m0/s1
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PubMed
n/an/a 707n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Displacement of [125I]U69593 from human cloned kappa opioid receptor


Bioorg Med Chem Lett 19: 1228-32 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.095
BindingDB Entry DOI: 10.7270/Q2GT5N2W
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50276409
PNG
((1S,2S)-N-(2-methoxyethyl)-2-(thiophen-3-yl)-1,2,3...)
Show SMILES COCCN[C@H]1[C@@H](CCc2ccccc12)c1ccsc1 |r|
Show InChI InChI=1S/C17H21NOS/c1-19-10-9-18-17-15-5-3-2-4-13(15)6-7-16(17)14-8-11-20-12-14/h2-5,8,11-12,16-18H,6-7,9-10H2,1H3/t16-,17+/m0/s1
PDB

NCI pathway
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.60E+3n/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Agonist activity at human cloned mu opioid receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 19: 1228-32 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.095
BindingDB Entry DOI: 10.7270/Q2GT5N2W
More data for this
Ligand-Target Pair