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BDBM50278337 CHEMBL470617::Naltrexone methiodide

SMILES: C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O

InChI Key: InChIKey=JVLBPIPGETUEET-GAAHOAFPSA-O

Data: 11 KI  2 IC50  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 14 hits for monomerid = 50278337   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50278337
PNG
(CHEMBL470617 | Naltrexone methiodide)
Show SMILES C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
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2n/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 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50278337
PNG
(CHEMBL470617 | Naltrexone methiodide)
Show SMILES C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
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5.5n/an/an/an/an/an/an/an/a



Shionogi Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 29: 73-77 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.007
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50278337
PNG
(CHEMBL470617 | Naltrexone methiodide)
Show SMILES C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
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6.30n/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 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50278337
PNG
(CHEMBL470617 | Naltrexone methiodide)
Show SMILES C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
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7.90n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPN from recombinant human mu opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay


ACS Med Chem Lett 10: 1641-1647 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00406
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50278337
PNG
(CHEMBL470617 | Naltrexone methiodide)
Show SMILES C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
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7.90n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes


Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
BindingDB Entry DOI: 10.7270/Q2WD430K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50278337
PNG
(CHEMBL470617 | Naltrexone methiodide)
Show SMILES C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
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20n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from guinea pig kappa opioid receptor expressed in CHOK1 cell membranes


Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
BindingDB Entry DOI: 10.7270/Q2WD430K
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50278337
PNG
(CHEMBL470617 | Naltrexone methiodide)
Show SMILES C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
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20n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay


ACS Med Chem Lett 10: 1641-1647 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00406
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50278337
PNG
(CHEMBL470617 | Naltrexone methiodide)
Show SMILES C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
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501n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPN from recombinant human delta opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay


ACS Med Chem Lett 10: 1641-1647 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00406
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50278337
PNG
(CHEMBL470617 | Naltrexone methiodide)
Show SMILES C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
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501n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes


Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
BindingDB Entry DOI: 10.7270/Q2WD430K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50278337
PNG
(CHEMBL470617 | Naltrexone methiodide)
Show SMILES C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
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900n/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 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50278337
PNG
(CHEMBL470617 | Naltrexone methiodide)
Show SMILES C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
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3.46E+3n/an/an/an/an/an/an/an/a



Shionogi Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expressed in HEK293 cells


Bioorg Med Chem Lett 29: 73-77 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.007
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(Homo sapiens (Human))
BDBM50278337
PNG
(CHEMBL470617 | Naltrexone methiodide)
Show SMILES C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
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n/an/a 2.34E+5n/an/an/an/an/an/a



University Medicine Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human OCT1 expressed in HEK293 cells assessed as reduction in ASP+ substrate uptake by microplate reader based analysis


J Med Chem 62: 9890-9905 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01301
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50278337
PNG
(CHEMBL470617 | Naltrexone methiodide)
Show SMILES C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
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n/an/an/an/a 9n/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50278337
PNG
(CHEMBL470617 | Naltrexone methiodide)
Show SMILES C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Antagonist activity against human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair