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PubMed code 1652019

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
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
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50007095
PNG
(6,11-Diethyl-3-furan-3-ylmethyl-1,2,3,4,5,6-hexahy...)
Show SMILES CC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2Cc1ccoc1
Show InChI InChI=1S/C21H27NO2/c1-3-18-20-11-16-5-6-17(23)12-19(16)21(18,4-2)8-9-22(20)13-15-7-10-24-14-15/h5-7,10,12,14,18,20,23H,3-4,8-9,11,13H2,1-2H3/t18-,20+,21-/m0/s1
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PubMed
n/an/a 1.60n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of [3H]-bremazocine from opioid receptor kappa of guinea pig membrane.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50007102
PNG
(6,11-Dimethyl-3-(tetrahydro-furan-2-ylmethyl)-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
Show InChI InChI=1S/C19H27NO2/c1-13-18-10-14-5-6-15(21)11-17(14)19(13,2)7-8-20(18)12-16-4-3-9-22-16/h5-6,11,13,16,18,21H,3-4,7-10,12H2,1-2H3/t13-,16-,18+,19-/m0/s1
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PubMed
n/an/a 1.70n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of [3H]-bremazocine from opioid receptor kappa of guinea pig membrane.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50453067
PNG
(CHEMBL2367762)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@H]1OC(=O)C=C1
Show InChI InChI=1S/C19H23NO3/c1-12-17-9-13-3-4-14(21)10-16(13)19(12,2)7-8-20(17)11-15-5-6-18(22)23-15/h3-6,10,12,15,17,21H,7-9,11H2,1-2H3/t12-,15-,17+,19-/m0/s1
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PubMed
n/an/a 5.40n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of [3H]-bremazocine from opioid receptor kappa of guinea pig membrane.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50007096
PNG
(3-Furan-2-ylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexah...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccco1
Show InChI InChI=1S/C19H23NO2/c1-13-18-10-14-5-6-15(21)11-17(14)19(13,2)7-8-20(18)12-16-4-3-9-22-16/h3-6,9,11,13,18,21H,7-8,10,12H2,1-2H3/t13-,18+,19-/m0/s1
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PubMed
n/an/a 5.70n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of [3H]-bremazocine from opioid receptor kappa of guinea pig membrane.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50453069
PNG
(CHEMBL2367764)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCC(=O)O1
Show InChI InChI=1S/C19H25NO3/c1-12-17-9-13-3-4-14(21)10-16(13)19(12,2)7-8-20(17)11-15-5-6-18(22)23-15/h3-4,10,12,15,17,21H,5-9,11H2,1-2H3/t12-,15-,17+,19-/m0/s1
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PubMed
n/an/a 7.30n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of [3H]-bremazocine from opioid receptor kappa of guinea pig membrane.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
PDB

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DrugBank
KEGG
PC cid
PC sid
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PubMed
n/an/a 9.5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of [3H]-bremazocine from opioid receptor kappa of guinea pig membrane.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50007098
PNG
(6,11-Dimethyl-3-(tetrahydro-furan-2-ylmethyl)-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@H]1CCC(=O)O1
Show InChI InChI=1S/C19H25NO3/c1-12-17-9-13-3-4-14(21)10-16(13)19(12,2)7-8-20(17)11-15-5-6-18(22)23-15/h3-4,10,12,15,17,21H,5-9,11H2,1-2H3/t12-,15+,17+,19-/m0/s1
PDB

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PubMed
n/an/a 70n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of [3H]-bremazocine from opioid receptor kappa of guinea pig membrane.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50453075
PNG
(CHEMBL2367603)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@H]1CCCO1
Show InChI InChI=1S/C19H27NO2/c1-13-18-10-14-5-6-15(21)11-17(14)19(13,2)7-8-20(18)12-16-4-3-9-22-16/h5-6,11,13,16,18,21H,3-4,7-10,12H2,1-2H3/t13-,16+,18+,19-/m0/s1
PDB

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PubMed
n/an/a 70n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of [3H]-bremazocine from opioid receptor kappa of guinea pig membrane.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50453071
PNG
(CHEMBL2367758)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1OC(=O)C=C1
Show InChI InChI=1S/C19H23NO3/c1-12-17-9-13-3-4-14(21)10-16(13)19(12,2)7-8-20(17)11-15-5-6-18(22)23-15/h3-6,10,12,15,17,21H,7-9,11H2,1-2H3/t12-,15+,17+,19-/m0/s1
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PubMed
n/an/a 74n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of [3H]-bremazocine from opioid receptor kappa of guinea pig membrane.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50453066
PNG
(CHEMBL2367761)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CC(=C)C(=O)O1
Show InChI InChI=1S/C20H25NO3/c1-12-8-16(24-19(12)23)11-21-7-6-20(3)13(2)18(21)9-14-4-5-15(22)10-17(14)20/h4-5,10,13,16,18,22H,1,6-9,11H2,2-3H3/t13-,16-,18+,20-/m0/s1
PDB

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PubMed
n/an/a 400n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of [3H]-bremazocine from opioid receptor kappa of guinea pig membrane.


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%