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BDBM50199943 3-((3S,7R,8R,9alphaR)-7,8-dimethyl-3-phenyl-octahydro-1H-pyrido[1,2-R]pyrazin-8-yl)phenol::CHEMBL219319::US8580788, 63

SMILES: C[C@H]1CN2C[C@@H](NC[C@H]2C[C@@]1(C)c1cccc(O)c1)c1ccccc1

InChI Key: InChIKey=HUPDWIIWCCBRMP-ZHODDXKCSA-N

Data: 6 KI  4 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 9 hits for monomerid = 50199943   
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))
BDBM50199943
PNG
(3-((3S,7R,8R,9alphaR)-7,8-dimethyl-3-phenyl-octahy...)
Show SMILES C[C@H]1CN2C[C@@H](NC[C@H]2C[C@@]1(C)c1cccc(O)c1)c1ccccc1 |r|
Show InChI InChI=1S/C22H28N2O/c1-16-14-24-15-21(17-7-4-3-5-8-17)23-13-19(24)12-22(16,2)18-9-6-10-20(25)11-18/h3-11,16,19,21,23,25H,12-15H2,1-2H3/t16-,19+,21+,22+/m0/s1
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Article
PubMed
3.60n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells


J Med Chem 49: 7290-306 (2006)


Article DOI: 10.1021/jm0604878
BindingDB Entry DOI: 10.7270/Q2CF9QW8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50199943
PNG
(3-((3S,7R,8R,9alphaR)-7,8-dimethyl-3-phenyl-octahy...)
Show SMILES C[C@H]1CN2C[C@@H](NC[C@H]2C[C@@]1(C)c1cccc(O)c1)c1ccccc1 |r|
Show InChI InChI=1S/C22H28N2O/c1-16-14-24-15-21(17-7-4-3-5-8-17)23-13-19(24)12-22(16,2)18-9-6-10-20(25)11-18/h3-11,16,19,21,23,25H,12-15H2,1-2H3/t16-,19+,21+,22+/m0/s1
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US Patent
3.60 -11.5 12n/an/an/an/a7.825



Adolor Corporation

US Patent


Assay Description
The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).


US Patent US8580788 (2013)


BindingDB Entry DOI: 10.7270/Q2N29VKK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50199943
PNG
(3-((3S,7R,8R,9alphaR)-7,8-dimethyl-3-phenyl-octahy...)
Show SMILES C[C@H]1CN2C[C@@H](NC[C@H]2C[C@@]1(C)c1cccc(O)c1)c1ccccc1 |r|
Show InChI InChI=1S/C22H28N2O/c1-16-14-24-15-21(17-7-4-3-5-8-17)23-13-19(24)12-22(16,2)18-9-6-10-20(25)11-18/h3-11,16,19,21,23,25H,12-15H2,1-2H3/t16-,19+,21+,22+/m0/s1
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18n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Antagonist activity assessed as inhibition of U50488-stimulated [35S]GTP-gamma-S binding to human kappa opioid receptor expressed in CHO cells


J Med Chem 49: 7290-306 (2006)


Article DOI: 10.1021/jm0604878
BindingDB Entry DOI: 10.7270/Q2CF9QW8
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50199943
PNG
(3-((3S,7R,8R,9alphaR)-7,8-dimethyl-3-phenyl-octahy...)
Show SMILES C[C@H]1CN2C[C@@H](NC[C@H]2C[C@@]1(C)c1cccc(O)c1)c1ccccc1 |r|
Show InChI InChI=1S/C22H28N2O/c1-16-14-24-15-21(17-7-4-3-5-8-17)23-13-19(24)12-22(16,2)18-9-6-10-20(25)11-18/h3-11,16,19,21,23,25H,12-15H2,1-2H3/t16-,19+,21+,22+/m0/s1
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US Patent
18 -10.6n/an/an/an/an/a7.825



Adolor Corporation

US Patent


Assay Description
The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).


US Patent US8580788 (2013)


BindingDB Entry DOI: 10.7270/Q2N29VKK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50199943
PNG
(3-((3S,7R,8R,9alphaR)-7,8-dimethyl-3-phenyl-octahy...)
Show SMILES C[C@H]1CN2C[C@@H](NC[C@H]2C[C@@]1(C)c1cccc(O)c1)c1ccccc1 |r|
Show InChI InChI=1S/C22H28N2O/c1-16-14-24-15-21(17-7-4-3-5-8-17)23-13-19(24)12-22(16,2)18-9-6-10-20(25)11-18/h3-11,16,19,21,23,25H,12-15H2,1-2H3/t16-,19+,21+,22+/m0/s1
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US Patent
88 -9.62n/an/an/an/an/a7.825



Adolor Corporation

US Patent


Assay Description
The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).


US Patent US8580788 (2013)


BindingDB Entry DOI: 10.7270/Q2N29VKK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50199943
PNG
(3-((3S,7R,8R,9alphaR)-7,8-dimethyl-3-phenyl-octahy...)
Show SMILES C[C@H]1CN2C[C@@H](NC[C@H]2C[C@@]1(C)c1cccc(O)c1)c1ccccc1 |r|
Show InChI InChI=1S/C22H28N2O/c1-16-14-24-15-21(17-7-4-3-5-8-17)23-13-19(24)12-22(16,2)18-9-6-10-20(25)11-18/h3-11,16,19,21,23,25H,12-15H2,1-2H3/t16-,19+,21+,22+/m0/s1
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PubMed
89n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells


J Med Chem 49: 7290-306 (2006)


Article DOI: 10.1021/jm0604878
BindingDB Entry DOI: 10.7270/Q2CF9QW8
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50199943
PNG
(3-((3S,7R,8R,9alphaR)-7,8-dimethyl-3-phenyl-octahy...)
Show SMILES C[C@H]1CN2C[C@@H](NC[C@H]2C[C@@]1(C)c1cccc(O)c1)c1ccccc1 |r|
Show InChI InChI=1S/C22H28N2O/c1-16-14-24-15-21(17-7-4-3-5-8-17)23-13-19(24)12-22(16,2)18-9-6-10-20(25)11-18/h3-11,16,19,21,23,25H,12-15H2,1-2H3/t16-,19+,21+,22+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Antagonist activity assessed as inhibition of U50488-stimulated [35S]GTP-gamma-S binding to human kappa opioid receptor expressed in CHO cells


J Med Chem 49: 7290-306 (2006)


Article DOI: 10.1021/jm0604878
BindingDB Entry DOI: 10.7270/Q2CF9QW8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50199943
PNG
(3-((3S,7R,8R,9alphaR)-7,8-dimethyl-3-phenyl-octahy...)
Show SMILES C[C@H]1CN2C[C@@H](NC[C@H]2C[C@@]1(C)c1cccc(O)c1)c1ccccc1 |r|
Show InChI InChI=1S/C22H28N2O/c1-16-14-24-15-21(17-7-4-3-5-8-17)23-13-19(24)12-22(16,2)18-9-6-10-20(25)11-18/h3-11,16,19,21,23,25H,12-15H2,1-2H3/t16-,19+,21+,22+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells


J Med Chem 49: 7290-306 (2006)


Article DOI: 10.1021/jm0604878
BindingDB Entry DOI: 10.7270/Q2CF9QW8
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50199943
PNG
(3-((3S,7R,8R,9alphaR)-7,8-dimethyl-3-phenyl-octahy...)
Show SMILES C[C@H]1CN2C[C@@H](NC[C@H]2C[C@@]1(C)c1cccc(O)c1)c1ccccc1 |r|
Show InChI InChI=1S/C22H28N2O/c1-16-14-24-15-21(17-7-4-3-5-8-17)23-13-19(24)12-22(16,2)18-9-6-10-20(25)11-18/h3-11,16,19,21,23,25H,12-15H2,1-2H3/t16-,19+,21+,22+/m0/s1
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Article
PubMed
n/an/a 98n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Antagonist activity assessed as inhibition of BW373U86-stimulated [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells


J Med Chem 49: 7290-306 (2006)


Article DOI: 10.1021/jm0604878
BindingDB Entry DOI: 10.7270/Q2CF9QW8
More data for this
Ligand-Target Pair