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BDBM50292919 17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy-6alpha-[(3'-isoquinolyl)acetamido]morphinan::CHEMBL522201

SMILES: Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1

InChI Key: InChIKey=IZOHFCRCMJBTBF-YSAQZOOCSA-N

Data: 6 KI  1 IC50  4 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 = 50292919   
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50292919
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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0.550n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells


J Med Chem 52: 1416-27 (2010)


Article DOI: 10.1021/jm801272c
BindingDB Entry DOI: 10.7270/Q2416XZ6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50292919
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50292919
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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13n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50292919
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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26n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells


J Med Chem 52: 1416-27 (2010)


Article DOI: 10.1021/jm801272c
BindingDB Entry DOI: 10.7270/Q2416XZ6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50292919
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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133n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells


J Med Chem 52: 1416-27 (2010)


Article DOI: 10.1021/jm801272c
BindingDB Entry DOI: 10.7270/Q2416XZ6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50292919
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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162n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from mouse DOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50292919
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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n/an/an/an/a 3.30n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Stimulation of mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50292919
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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n/an/an/an/a 11n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Agonist activity at mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50292919
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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n/an/an/an/a 99n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Agonist activity at mouse DOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50292919
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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n/an/an/an/a 4.40n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


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


J Med Chem 52: 1416-27 (2010)


Article DOI: 10.1021/jm801272c
BindingDB Entry DOI: 10.7270/Q2416XZ6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50292919
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to wild type mu opioid receptor expressed in CHO cells


J Med Chem 52: 1416-27 (2010)


Article DOI: 10.1021/jm801272c
BindingDB Entry DOI: 10.7270/Q2416XZ6
More data for this
Ligand-Target Pair