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BDBM50072452 3-((4aS,10aS)-10a-Methyl-2-phenethyl-1,3,4,5,10,10a-hexahydro-2H-benzo[g]isoquinolin-4a-yl)-phenol::CHEMBL107398

SMILES: C[C@@]12CN(CCc3ccccc3)CC[C@@]1(Cc1ccccc1C2)c1cccc(O)c1

InChI Key: InChIKey=ITGNKLZJCRMFGA-VSGBNLITSA-N

Data: 6 KI

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50072452   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50072452
PNG
(3-((4aS,10aS)-10a-Methyl-2-phenethyl-1,3,4,5,10,10...)
Show SMILES C[C@@]12CN(CCc3ccccc3)CC[C@@]1(Cc1ccccc1C2)c1cccc(O)c1
Show InChI InChI=1S/C28H31NO/c1-27-19-23-10-5-6-11-24(23)20-28(27,25-12-7-13-26(30)18-25)15-17-29(21-27)16-14-22-8-3-2-4-9-22/h2-13,18,30H,14-17,19-21H2,1H3/t27-,28-/m1/s1
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PubMed
6.60n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [35S]-GTP-gammaS, binding Opioid receptor kappa 1


Bioorg Med Chem Lett 8: 3149-52 (1999)


Article DOI: 10.1016/s0960-894x(98)00576-9
BindingDB Entry DOI: 10.7270/Q2S75FGQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50072452
PNG
(3-((4aS,10aS)-10a-Methyl-2-phenethyl-1,3,4,5,10,10...)
Show SMILES C[C@@]12CN(CCc3ccccc3)CC[C@@]1(Cc1ccccc1C2)c1cccc(O)c1
Show InChI InChI=1S/C28H31NO/c1-27-19-23-10-5-6-11-24(23)20-28(27,25-12-7-13-26(30)18-25)15-17-29(21-27)16-14-22-8-3-2-4-9-22/h2-13,18,30H,14-17,19-21H2,1H3/t27-,28-/m1/s1
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Article
PubMed
9.80n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [35S]-GTP-gammaS, binding to Opioid receptor kappa 1


Bioorg Med Chem Lett 8: 3149-52 (1999)


Article DOI: 10.1016/s0960-894x(98)00576-9
BindingDB Entry DOI: 10.7270/Q2S75FGQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50072452
PNG
(3-((4aS,10aS)-10a-Methyl-2-phenethyl-1,3,4,5,10,10...)
Show SMILES C[C@@]12CN(CCc3ccccc3)CC[C@@]1(Cc1ccccc1C2)c1cccc(O)c1
Show InChI InChI=1S/C28H31NO/c1-27-19-23-10-5-6-11-24(23)20-28(27,25-12-7-13-26(30)18-25)15-17-29(21-27)16-14-22-8-3-2-4-9-22/h2-13,18,30H,14-17,19-21H2,1H3/t27-,28-/m1/s1
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10n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [35S]-GTP-gammaS, binding in Guinea pig Caudate stimulated by the opioid receptor agonist Mu-DAMGO


Bioorg Med Chem Lett 8: 3149-52 (1999)


Article DOI: 10.1016/s0960-894x(98)00576-9
BindingDB Entry DOI: 10.7270/Q2S75FGQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50072452
PNG
(3-((4aS,10aS)-10a-Methyl-2-phenethyl-1,3,4,5,10,10...)
Show SMILES C[C@@]12CN(CCc3ccccc3)CC[C@@]1(Cc1ccccc1C2)c1cccc(O)c1
Show InChI InChI=1S/C28H31NO/c1-27-19-23-10-5-6-11-24(23)20-28(27,25-12-7-13-26(30)18-25)15-17-29(21-27)16-14-22-8-3-2-4-9-22/h2-13,18,30H,14-17,19-21H2,1H3/t27-,28-/m1/s1
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11n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined as ability to displace [3H]-DAMGO radioligand from Mu opioid receptor


Bioorg Med Chem Lett 8: 3149-52 (1999)


Article DOI: 10.1016/s0960-894x(98)00576-9
BindingDB Entry DOI: 10.7270/Q2S75FGQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50072452
PNG
(3-((4aS,10aS)-10a-Methyl-2-phenethyl-1,3,4,5,10,10...)
Show SMILES C[C@@]12CN(CCc3ccccc3)CC[C@@]1(Cc1ccccc1C2)c1cccc(O)c1
Show InChI InChI=1S/C28H31NO/c1-27-19-23-10-5-6-11-24(23)20-28(27,25-12-7-13-26(30)18-25)15-17-29(21-27)16-14-22-8-3-2-4-9-22/h2-13,18,30H,14-17,19-21H2,1H3/t27-,28-/m1/s1
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184n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [35S]-GTP-gammaS, binding in Guinea pig Caudate stimulated by the Opioid receptor delta 1 agonist Delta-SNC...


Bioorg Med Chem Lett 8: 3149-52 (1999)


Article DOI: 10.1016/s0960-894x(98)00576-9
BindingDB Entry DOI: 10.7270/Q2S75FGQ
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50072452
PNG
(3-((4aS,10aS)-10a-Methyl-2-phenethyl-1,3,4,5,10,10...)
Show SMILES C[C@@]12CN(CCc3ccccc3)CC[C@@]1(Cc1ccccc1C2)c1cccc(O)c1
Show InChI InChI=1S/C28H31NO/c1-27-19-23-10-5-6-11-24(23)20-28(27,25-12-7-13-26(30)18-25)15-17-29(21-27)16-14-22-8-3-2-4-9-22/h2-13,18,30H,14-17,19-21H2,1H3/t27-,28-/m1/s1
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1.27E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined as ability to displace [3H]-DADLE radioligand from Opioid receptor delta 1


Bioorg Med Chem Lett 8: 3149-52 (1999)


Article DOI: 10.1016/s0960-894x(98)00576-9
BindingDB Entry DOI: 10.7270/Q2S75FGQ
More data for this
Ligand-Target Pair