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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 1/Mu-type opioid receptor' and Ligand = 'BDBM50240437'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM50240437
PNG
((-)-17-(cyclobutylmethyl)morphinan-3,14-diol | (-)...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1 |r,TLB:8:7:4.22.5:20|
Show InChI InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1
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0.120n/an/an/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 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
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50240437
PNG
((-)-17-(cyclobutylmethyl)morphinan-3,14-diol | (-)...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1 |r,TLB:8:7:4.22.5:20|
Show InChI InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50240437
PNG
((-)-17-(cyclobutylmethyl)morphinan-3,14-diol | (-)...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1 |r,TLB:8:7:4.22.5:20|
Show InChI InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1
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Article
0.190n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari





J Med Chem 50: 4214-21 (2007)


Article DOI: 10.1021/jm070487n
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50240437
PNG
((-)-17-(cyclobutylmethyl)morphinan-3,14-diol | (-)...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1 |r,TLB:8:7:4.22.5:20|
Show InChI InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human mu-opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins b...


Bioorg Med Chem 19: 2808-16 (2011)


Article DOI: 10.1016/j.bmc.2011.03.052
BindingDB Entry DOI: 10.7270/Q2KW5GB1
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50240437
PNG
((-)-17-(cyclobutylmethyl)morphinan-3,14-diol | (-)...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1 |r,TLB:8:7:4.22.5:20|
Show InChI InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane


Bioorg Med Chem Lett 18: 4474-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.054
BindingDB Entry DOI: 10.7270/Q2K07423
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50240437
PNG
((-)-17-(cyclobutylmethyl)morphinan-3,14-diol | (-)...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1 |r,TLB:8:7:4.22.5:20|
Show InChI InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1
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n/an/a 14n/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
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50240437
PNG
((-)-17-(cyclobutylmethyl)morphinan-3,14-diol | (-)...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1 |r,TLB:8:7:4.22.5:20|
Show InChI InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Universita degli Studi di Bari





J Med Chem 50: 4214-21 (2007)


Article DOI: 10.1021/jm070487n
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50240437
PNG
((-)-17-(cyclobutylmethyl)morphinan-3,14-diol | (-)...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1 |r,TLB:8:7:4.22.5:20|
Show InChI InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50240437
PNG
((-)-17-(cyclobutylmethyl)morphinan-3,14-diol | (-)...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1 |r,TLB:8:7:4.22.5:20|
Show InChI InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1
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US Patent
n/an/an/an/a 3.30n/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50240437
PNG
((-)-17-(cyclobutylmethyl)morphinan-3,14-diol | (-)...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1 |r,TLB:8:7:4.22.5:20|
Show InChI InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1
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Article
n/an/an/an/a 3.30n/an/an/an/a



Universita degli Studi di Bari





J Med Chem 50: 4214-21 (2007)


Article DOI: 10.1021/jm070487n
More data for this
Ligand-Target Pair