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BDBM50249016 CHEMBL471543::N-Cyclopropylmethyl-14beta-4'-methylcinnamoyloxy-7,8-dihydrocodeinone

SMILES: COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OC(=O)\C=C\c1ccc(C)cc1

InChI Key: InChIKey=TUZQURVIVXHNQP-WDGPPKDVSA-N

Data: 3 KI  1 EC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50249016   
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
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50249016
PNG
(CHEMBL471543 | N-Cyclopropylmethyl-14beta-4'-methy...)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OC(=O)\C=C\c1ccc(C)cc1 |r|
Show InChI InChI=1S/C31H33NO5/c1-19-3-5-20(6-4-19)9-12-26(34)37-31-14-13-23(33)29-30(31)15-16-32(18-21-7-8-21)25(31)17-22-10-11-24(35-2)28(36-29)27(22)30/h3-6,9-12,21,25,29H,7-8,13-18H2,1-2H3/b12-9+/t25-,29+,30+,31-/m1/s1
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4.20n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


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


J Med Chem 52: 1553-7 (2009)


Article DOI: 10.1021/jm8012272
BindingDB Entry DOI: 10.7270/Q2G44R6N
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50249016
PNG
(CHEMBL471543 | N-Cyclopropylmethyl-14beta-4'-methy...)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OC(=O)\C=C\c1ccc(C)cc1 |r|
Show InChI InChI=1S/C31H33NO5/c1-19-3-5-20(6-4-19)9-12-26(34)37-31-14-13-23(33)29-30(31)15-16-32(18-21-7-8-21)25(31)17-22-10-11-24(35-2)28(36-29)27(22)30/h3-6,9-12,21,25,29H,7-8,13-18H2,1-2H3/b12-9+/t25-,29+,30+,31-/m1/s1
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36n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells


J Med Chem 52: 1553-7 (2009)


Article DOI: 10.1021/jm8012272
BindingDB Entry DOI: 10.7270/Q2G44R6N
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50249016
PNG
(CHEMBL471543 | N-Cyclopropylmethyl-14beta-4'-methy...)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OC(=O)\C=C\c1ccc(C)cc1 |r|
Show InChI InChI=1S/C31H33NO5/c1-19-3-5-20(6-4-19)9-12-26(34)37-31-14-13-23(33)29-30(31)15-16-32(18-21-7-8-21)25(31)17-22-10-11-24(35-2)28(36-29)27(22)30/h3-6,9-12,21,25,29H,7-8,13-18H2,1-2H3/b12-9+/t25-,29+,30+,31-/m1/s1
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270n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


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


J Med Chem 52: 1553-7 (2009)


Article DOI: 10.1021/jm8012272
BindingDB Entry DOI: 10.7270/Q2G44R6N
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50249016
PNG
(CHEMBL471543 | N-Cyclopropylmethyl-14beta-4'-methy...)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OC(=O)\C=C\c1ccc(C)cc1 |r|
Show InChI InChI=1S/C31H33NO5/c1-19-3-5-20(6-4-19)9-12-26(34)37-31-14-13-23(33)29-30(31)15-16-32(18-21-7-8-21)25(31)17-22-10-11-24(35-2)28(36-29)27(22)30/h3-6,9-12,21,25,29H,7-8,13-18H2,1-2H3/b12-9+/t25-,29+,30+,31-/m1/s1
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n/an/an/an/a 157n/an/an/an/a



University of Bath

Curated by ChEMBL


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


J Med Chem 52: 1553-7 (2009)


Article DOI: 10.1021/jm8012272
BindingDB Entry DOI: 10.7270/Q2G44R6N
More data for this
Ligand-Target Pair