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BDBM50101160 3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocine-8-carboxylic acid amide::CHEMBL297428

SMILES: CC1C2Cc3ccc(cc3C1(C)CCN2CC1CC1)C(N)=O

InChI Key: InChIKey=FAVQVALXVLMHLE-UHFFFAOYSA-N

Data: 8 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 11 hits for monomerid = 50101160   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50101160
PNG
(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexa...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CC1CC1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C19H26N2O/c1-12-17-10-14-5-6-15(18(20)22)9-16(14)19(12,2)7-8-21(17)11-13-3-4-13/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3,(H2,20,22)
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0.0600n/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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50101160
PNG
(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexa...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CC1CC1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C19H26N2O/c1-12-17-10-14-5-6-15(18(20)22)9-16(14)19(12,2)7-8-21(17)11-13-3-4-13/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3,(H2,20,22)
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0.0600n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50101160
PNG
(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexa...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CC1CC1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C19H26N2O/c1-12-17-10-14-5-6-15(18(20)22)9-16(14)19(12,2)7-8-21(17)11-13-3-4-13/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3,(H2,20,22)
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0.310n/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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50101160
PNG
(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexa...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CC1CC1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C19H26N2O/c1-12-17-10-14-5-6-15(18(20)22)9-16(14)19(12,2)7-8-21(17)11-13-3-4-13/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3,(H2,20,22)
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0.310n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50101160
PNG
(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexa...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CC1CC1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C19H26N2O/c1-12-17-10-14-5-6-15(18(20)22)9-16(14)19(12,2)7-8-21(17)11-13-3-4-13/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3,(H2,20,22)
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0.410n/an/an/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Binding affinity towards guinea pig Opioid receptor mu 1 using radioligand [3H]DAMGO


Bioorg Med Chem Lett 11: 1717-21 (2001)


BindingDB Entry DOI: 10.7270/Q2TM7BNK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50101160
PNG
(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexa...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CC1CC1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C19H26N2O/c1-12-17-10-14-5-6-15(18(20)22)9-16(14)19(12,2)7-8-21(17)11-13-3-4-13/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3,(H2,20,22)
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0.530n/an/an/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U69,593


Bioorg Med Chem Lett 11: 1717-21 (2001)


BindingDB Entry DOI: 10.7270/Q2TM7BNK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50101160
PNG
(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexa...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CC1CC1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C19H26N2O/c1-12-17-10-14-5-6-15(18(20)22)9-16(14)19(12,2)7-8-21(17)11-13-3-4-13/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3,(H2,20,22)
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5.20n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting


Bioorg Med Chem Lett 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50101160
PNG
(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexa...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CC1CC1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C19H26N2O/c1-12-17-10-14-5-6-15(18(20)22)9-16(14)19(12,2)7-8-21(17)11-13-3-4-13/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3,(H2,20,22)
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5.20n/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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50101160
PNG
(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexa...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CC1CC1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C19H26N2O/c1-12-17-10-14-5-6-15(18(20)22)9-16(14)19(12,2)7-8-21(17)11-13-3-4-13/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3,(H2,20,22)
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n/an/an/an/a 2.40n/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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50101160
PNG
(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexa...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CC1CC1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C19H26N2O/c1-12-17-10-14-5-6-15(18(20)22)9-16(14)19(12,2)7-8-21(17)11-13-3-4-13/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3,(H2,20,22)
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n/an/an/an/a 1n/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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50101160
PNG
(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexa...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CC1CC1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C19H26N2O/c1-12-17-10-14-5-6-15(18(20)22)9-16(14)19(12,2)7-8-21(17)11-13-3-4-13/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3,(H2,20,22)
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n/an/a 15n/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Activity at human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-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