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BDBM50254566 6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocine-8-carboxylic acid amide::CHEMBL464230

SMILES: CC1C2Cc3ccc(cc3C1(C)CCN2CCc1ccccc1)C(N)=O

InChI Key: InChIKey=RUMQBVLWLNKHTD-UHFFFAOYSA-N

Data: 3 KI  1 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 6 hits for monomerid = 50254566   
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
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50254566
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CCc1ccccc1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C23H28N2O/c1-16-21-15-18-8-9-19(22(24)26)14-20(18)23(16,2)11-13-25(21)12-10-17-6-4-3-5-7-17/h3-9,14,16,21H,10-13,15H2,1-2H3,(H2,24,26)
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0.0150n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 203-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.134
BindingDB Entry DOI: 10.7270/Q2RX9D1K
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50254566
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CCc1ccccc1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C23H28N2O/c1-16-21-15-18-8-9-19(22(24)26)14-20(18)23(16,2)11-13-25(21)12-10-17-6-4-3-5-7-17/h3-9,14,16,21H,10-13,15H2,1-2H3,(H2,24,26)
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0.550n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 203-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.134
BindingDB Entry DOI: 10.7270/Q2RX9D1K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50254566
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CCc1ccccc1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C23H28N2O/c1-16-21-15-18-8-9-19(22(24)26)14-20(18)23(16,2)11-13-25(21)12-10-17-6-4-3-5-7-17/h3-9,14,16,21H,10-13,15H2,1-2H3,(H2,24,26)
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1.20n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 203-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.134
BindingDB Entry DOI: 10.7270/Q2RX9D1K
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50254566
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CCc1ccccc1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C23H28N2O/c1-16-21-15-18-8-9-19(22(24)26)14-20(18)23(16,2)11-13-25(21)12-10-17-6-4-3-5-7-17/h3-9,14,16,21H,10-13,15H2,1-2H3,(H2,24,26)
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n/an/a 640n/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Activity at human cloned kappa opioid receptor expressed in CHO cells assessed as inhibition of U50488-induced [35S]GTPgammaS binding


Bioorg Med Chem Lett 19: 203-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.134
BindingDB Entry DOI: 10.7270/Q2RX9D1K
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50254566
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CCc1ccccc1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C23H28N2O/c1-16-21-15-18-8-9-19(22(24)26)14-20(18)23(16,2)11-13-25(21)12-10-17-6-4-3-5-7-17/h3-9,14,16,21H,10-13,15H2,1-2H3,(H2,24,26)
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n/an/an/an/a 5.30n/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Activity at human cloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 19: 203-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.134
BindingDB Entry DOI: 10.7270/Q2RX9D1K
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50254566
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CCc1ccccc1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C23H28N2O/c1-16-21-15-18-8-9-19(22(24)26)14-20(18)23(16,2)11-13-25(21)12-10-17-6-4-3-5-7-17/h3-9,14,16,21H,10-13,15H2,1-2H3,(H2,24,26)
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n/an/an/an/a 4.40n/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 19: 203-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.134
BindingDB Entry DOI: 10.7270/Q2RX9D1K
More data for this
Ligand-Target Pair