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BDBM50101612 2-Amino-1-(3-benzyloxymethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-hydroxy-2,6-dimethyl-phenyl)-propan-1-one::CHEMBL76089

SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1

InChI Key: InChIKey=ZTQQXSLWESVZAR-IGKIAQTJSA-N

Data: 2 KI  3 IC50  2 EC50

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 7 hits for monomerid = 50101612   
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
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50101612
PNG
(2-Amino-1-(3-benzyloxymethyl-3,4-dihydro-1H-isoqui...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1
Show InChI InChI=1S/C28H32N2O3/c1-19-12-25(31)13-20(2)26(19)15-27(29)28(32)30-16-23-11-7-6-10-22(23)14-24(30)18-33-17-21-8-4-3-5-9-21/h3-13,24,27,31H,14-18,29H2,1-2H3/t24-,27-/m0/s1
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PubMed
n/an/a 0.330n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity at cloned human delta-opioid receptor


J Med Chem 44: 2387-90 (2001)


Article DOI: 10.1021/jm015532k
BindingDB Entry DOI: 10.7270/Q25B01RW
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50101612
PNG
(2-Amino-1-(3-benzyloxymethyl-3,4-dihydro-1H-isoqui...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1
Show InChI InChI=1S/C28H32N2O3/c1-19-12-25(31)13-20(2)26(19)15-27(29)28(32)30-16-23-11-7-6-10-22(23)14-24(30)18-33-17-21-8-4-3-5-9-21/h3-13,24,27,31H,14-18,29H2,1-2H3/t24-,27-/m0/s1
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n/an/an/an/a 0.970n/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Agonist potency using GTP-gamma [35S]- binding assay for delta-opioid receptor


J Med Chem 44: 2387-90 (2001)


Article DOI: 10.1021/jm015532k
BindingDB Entry DOI: 10.7270/Q25B01RW
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50101612
PNG
(2-Amino-1-(3-benzyloxymethyl-3,4-dihydro-1H-isoqui...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1
Show InChI InChI=1S/C28H32N2O3/c1-19-12-25(31)13-20(2)26(19)15-27(29)28(32)30-16-23-11-7-6-10-22(23)14-24(30)18-33-17-21-8-4-3-5-9-21/h3-13,24,27,31H,14-18,29H2,1-2H3/t24-,27-/m0/s1
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n/an/a 65n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Agonist potency using GTP-gamma [35S]- binding assay for opioid receptor kappa 1


J Med Chem 44: 2387-90 (2001)


Article DOI: 10.1021/jm015532k
BindingDB Entry DOI: 10.7270/Q25B01RW
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50101612
PNG
(2-Amino-1-(3-benzyloxymethyl-3,4-dihydro-1H-isoqui...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1
Show InChI InChI=1S/C28H32N2O3/c1-19-12-25(31)13-20(2)26(19)15-27(29)28(32)30-16-23-11-7-6-10-22(23)14-24(30)18-33-17-21-8-4-3-5-9-21/h3-13,24,27,31H,14-18,29H2,1-2H3/t24-,27-/m0/s1
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6.40n/an/an/an/an/an/an/an/a



University of Naples

Curated by ChEMBL


Assay Description
Inhibition of guinea pig ileum Opioid receptor mu 1


Bioorg Med Chem Lett 10: 2745-8 (2000)


Article DOI: 10.1016/s0960-894x(00)00569-2
BindingDB Entry DOI: 10.7270/Q25H7HF1
More data for this
Ligand-Target Pair
Opioid receptor


(MOUSE)
BDBM50101612
PNG
(2-Amino-1-(3-benzyloxymethyl-3,4-dihydro-1H-isoqui...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1
Show InChI InChI=1S/C28H32N2O3/c1-19-12-25(31)13-20(2)26(19)15-27(29)28(32)30-16-23-11-7-6-10-22(23)14-24(30)18-33-17-21-8-4-3-5-9-21/h3-13,24,27,31H,14-18,29H2,1-2H3/t24-,27-/m0/s1
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0.770n/an/an/an/an/an/an/an/a



University of Naples

Curated by ChEMBL


Assay Description
Inhibitory concentration against Opioid receptor delta 1 in mouse vas deferens using competition binding assay


Bioorg Med Chem Lett 10: 2745-8 (2000)


Article DOI: 10.1016/s0960-894x(00)00569-2
BindingDB Entry DOI: 10.7270/Q25H7HF1
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50101612
PNG
(2-Amino-1-(3-benzyloxymethyl-3,4-dihydro-1H-isoqui...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1
Show InChI InChI=1S/C28H32N2O3/c1-19-12-25(31)13-20(2)26(19)15-27(29)28(32)30-16-23-11-7-6-10-22(23)14-24(30)18-33-17-21-8-4-3-5-9-21/h3-13,24,27,31H,14-18,29H2,1-2H3/t24-,27-/m0/s1
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n/an/an/an/a 525n/an/an/an/a



University of Naples

Curated by ChEMBL


Assay Description
Negative logarithm of the molar concentration for agonist activity at mu receptor was determined in guinea pig ileum


Bioorg Med Chem Lett 10: 2745-8 (2000)


Article DOI: 10.1016/s0960-894x(00)00569-2
BindingDB Entry DOI: 10.7270/Q25H7HF1
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM50101612
PNG
(2-Amino-1-(3-benzyloxymethyl-3,4-dihydro-1H-isoqui...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1
Show InChI InChI=1S/C28H32N2O3/c1-19-12-25(31)13-20(2)26(19)15-27(29)28(32)30-16-23-11-7-6-10-22(23)14-24(30)18-33-17-21-8-4-3-5-9-21/h3-13,24,27,31H,14-18,29H2,1-2H3/t24-,27-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Agonist potency using GTP-gamma [35S]- binding assay for mu-opioid receptor


J Med Chem 44: 2387-90 (2001)


Article DOI: 10.1021/jm015532k
BindingDB Entry DOI: 10.7270/Q25B01RW
More data for this
Ligand-Target Pair