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BDBM50240437 (-)-17-(cyclobutylmethyl)morphinan-3,14-diol::(-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan::(-)-butorphanol::17-(cyclobutylmethyl)morphinan-3,14-diol::BUTORPHANOL::CHEMBL33986::US9656961, Example 00120

SMILES: Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1

InChI Key: InChIKey=IFKLAQQSCNILHL-QHAWAJNXSA-N

Data: 10 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 15 hits for monomerid = 50240437   
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))
BDBM50240437
PNG
((-)-17-(cyclobutylmethyl)morphinan-3,14-diol | (-)...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1
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



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human kappa-opioid receptor expressed in CHO cells assessed as inhibition of U69593-induced [35S]GTPgammaS binding after 60 mi...


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
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
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
Kappa-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
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



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human kappa 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
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
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
0.190n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of ...


US Patent US9656961 (2017)

More data for this
Ligand-Target Pair
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
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
Kappa-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
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



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))
BDBM50240437
PNG
((-)-17-(cyclobutylmethyl)morphinan-3,14-diol | (-)...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1
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
Delta-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
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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12n/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
Delta-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
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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12n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]Naltindole from human delta 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
Delta-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
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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12n/an/an/an/an/an/an/an/a



Harvard Medical School

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 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
Kappa-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
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/an/an/a 2.90n/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
Bile salt export pump


(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
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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PubMed
n/an/a>1.35E+5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate t...


Toxicol Sci 118: 485-500 (2010)

More data for this
Ligand-Target Pair
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
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


Assay Description
The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of ...


US Patent US9656961 (2017)

More data for this
Ligand-Target Pair
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
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/a 28n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of ...


US Patent US9656961 (2017)

More data for this
Ligand-Target Pair
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
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