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BDBM50240679 2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-1-(3-hydroxymethyl-3,4-dihydro-1H-isoquinolin-2-yl)-propan-1-one::2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-(3-hydroxymethyl-1,2,3,4-tetrahydro-2-isoquinolinyl)-(2S)-propan-1-one::CHEMBL328135

SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CO

InChI Key: InChIKey=HICLVBHTXPRGHR-OZBJMMHXSA-N

Data: 4 KI  1 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 5 hits for monomerid = 50240679   
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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50240679
PNG
(2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-1-(3-hyd...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CO
Show InChI InChI=1S/C21H26N2O3/c1-13-7-18(25)8-14(2)19(13)10-20(22)21(26)23-11-16-6-4-3-5-15(16)9-17(23)12-24/h3-8,17,20,24-25H,9-12,22H2,1-2H3/t17?,20-/m0/s1
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Article
PubMed
0.440n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay


J Med Chem 45: 713-20 (2002)


Article DOI: 10.1021/jm010449i
BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Opioid receptor


(MOUSE)
BDBM50240679
PNG
(2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-1-(3-hyd...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CO
Show InChI InChI=1S/C21H26N2O3/c1-13-7-18(25)8-14(2)19(13)10-20(22)21(26)23-11-16-6-4-3-5-15(16)9-17(23)12-24/h3-8,17,20,24-25H,9-12,22H2,1-2H3/t17?,20-/m0/s1
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0.440n/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)
BDBM50240679
PNG
(2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-1-(3-hyd...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CO
Show InChI InChI=1S/C21H26N2O3/c1-13-7-18(25)8-14(2)19(13)10-20(22)21(26)23-11-16-6-4-3-5-15(16)9-17(23)12-24/h3-8,17,20,24-25H,9-12,22H2,1-2H3/t17?,20-/m0/s1
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151n/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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50240679
PNG
(2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-1-(3-hyd...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CO
Show InChI InChI=1S/C21H26N2O3/c1-13-7-18(25)8-14(2)19(13)10-20(22)21(26)23-11-16-6-4-3-5-15(16)9-17(23)12-24/h3-8,17,20,24-25H,9-12,22H2,1-2H3/t17?,20-/m0/s1
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151n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1


J Med Chem 45: 713-20 (2002)


Article DOI: 10.1021/jm010449i
BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50240679
PNG
(2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-1-(3-hyd...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CO
Show InChI InChI=1S/C21H26N2O3/c1-13-7-18(25)8-14(2)19(13)10-20(22)21(26)23-11-16-6-4-3-5-15(16)9-17(23)12-24/h3-8,17,20,24-25H,9-12,22H2,1-2H3/t17?,20-/m0/s1
UniProtKB/SwissProt

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Article
PubMed
n/an/an/an/a<1.00E+4n/an/an/an/a



University of Naples

Curated by ChEMBL


Assay Description
Negative logarithm of the molar concentration for agonist activity at Opioid receptor mu 1 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