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BDBM50199928 3-((7R,8R,9alphaR)-2-(4-hydroxybenzyl)-7,8-dimethyl-octahydro-1H-pyrido[1,2-R]pyrazin-8-yl)phenol::CHEMBL375803

SMILES: C[C@H]1CN2CCN(Cc3ccc(O)cc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1

InChI Key: InChIKey=ITXRIFRTTPJIPH-XTQVGHSUSA-N

Data: 3 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 4 hits for monomerid = 50199928   
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))
BDBM50199928
PNG
(3-((7R,8R,9alphaR)-2-(4-hydroxybenzyl)-7,8-dimethy...)
Show SMILES C[C@H]1CN2CCN(Cc3ccc(O)cc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C23H30N2O2/c1-17-14-25-11-10-24(15-18-6-8-21(26)9-7-18)16-20(25)13-23(17,2)19-4-3-5-22(27)12-19/h3-9,12,17,20,26-27H,10-11,13-16H2,1-2H3/t17-,20+,23+/m0/s1
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Article
PubMed
10n/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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50199928
PNG
(3-((7R,8R,9alphaR)-2-(4-hydroxybenzyl)-7,8-dimethy...)
Show SMILES C[C@H]1CN2CCN(Cc3ccc(O)cc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C23H30N2O2/c1-17-14-25-11-10-24(15-18-6-8-21(26)9-7-18)16-20(25)13-23(17,2)19-4-3-5-22(27)12-19/h3-9,12,17,20,26-27H,10-11,13-16H2,1-2H3/t17-,20+,23+/m0/s1
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Article
PubMed
220n/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))
BDBM50199928
PNG
(3-((7R,8R,9alphaR)-2-(4-hydroxybenzyl)-7,8-dimethy...)
Show SMILES C[C@H]1CN2CCN(Cc3ccc(O)cc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C23H30N2O2/c1-17-14-25-11-10-24(15-18-6-8-21(26)9-7-18)16-20(25)13-23(17,2)19-4-3-5-22(27)12-19/h3-9,12,17,20,26-27H,10-11,13-16H2,1-2H3/t17-,20+,23+/m0/s1
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270n/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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50199928
PNG
(3-((7R,8R,9alphaR)-2-(4-hydroxybenzyl)-7,8-dimethy...)
Show SMILES C[C@H]1CN2CCN(Cc3ccc(O)cc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C23H30N2O2/c1-17-14-25-11-10-24(15-18-6-8-21(26)9-7-18)16-20(25)13-23(17,2)19-4-3-5-22(27)12-19/h3-9,12,17,20,26-27H,10-11,13-16H2,1-2H3/t17-,20+,23+/m0/s1
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n/an/a 5.70n/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