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BDBM50174955 (S)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2,3-dihydrobenzofuran-2-carboxamide::CHEMBL380991

SMILES: CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)[C@@H]1Cc2ccccc2O1

InChI Key: InChIKey=PWERZIHXAWNERU-ZVDOUQERSA-N

Data: 2 KI  1 IC50

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 = 50174955   
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))
BDBM50174955
PNG
((S)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phen...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)[C@@H]1Cc2ccccc2O1
Show InChI InChI=1S/C22H26N2O3/c1-23(22(26)21-13-17-9-5-6-10-20(17)27-21)19(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24/h2-10,18-19,21,25H,11-15H2,1H3/t18-,19+,21-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor


Bioorg Med Chem Lett 15: 5114-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.094
BindingDB Entry DOI: 10.7270/Q23F4P6H
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50174955
PNG
((S)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phen...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)[C@@H]1Cc2ccccc2O1
Show InChI InChI=1S/C22H26N2O3/c1-23(22(26)21-13-17-9-5-6-10-20(17)27-21)19(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24/h2-10,18-19,21,25H,11-15H2,1H3/t18-,19+,21-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonistic activity at mu opioid receptor


Bioorg Med Chem Lett 15: 5114-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.094
BindingDB Entry DOI: 10.7270/Q23F4P6H
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50174955
PNG
((S)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phen...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)[C@@H]1Cc2ccccc2O1
Show InChI InChI=1S/C22H26N2O3/c1-23(22(26)21-13-17-9-5-6-10-20(17)27-21)19(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24/h2-10,18-19,21,25H,11-15H2,1H3/t18-,19+,21-/m0/s1
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UniChem

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Article
PubMed
n/an/a 760n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against CYP2D6


Bioorg Med Chem Lett 15: 5114-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.094
BindingDB Entry DOI: 10.7270/Q23F4P6H
More data for this
Ligand-Target Pair