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PubMed code 18249546

Compile data set for download or QSAR
Found 11 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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50039029
PNG
((+)-4-((alpha R)-((2S,5R)-4-allyl-2,5-dimethylpipe...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(OC)c1 |r|
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphine 2 from human delta opioid receptor expressed in CHOK1 cells


Bioorg Med Chem 16: 2870-85 (2008)


Article DOI: 10.1016/j.bmc.2008.01.004
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50375379
PNG
(CHEMBL260519)
Show SMILES CCN(CC)C(=O)c1ccc(CN2C[C@H]3CC=C([C@@H]2CN3CC=C)c2ccccc2)cc1 |wU:18.18,wD:14.21,c:16,TLB:24:17:20.19:13.12,11:12:20.19:15.16.17,THB:21:20:13.12:15.16.17,(-7.97,-38.58,;-6.63,-37.81,;-5.3,-38.58,;-5.3,-40.12,;-6.63,-40.89,;-3.97,-37.82,;-3.97,-36.27,;-2.64,-38.58,;-2.64,-40.13,;-1.31,-40.9,;.02,-40.13,;1.36,-40.9,;2.73,-40.2,;3.78,-39.02,;5.37,-39.07,;6.35,-40.4,;5.89,-41.97,;5.32,-40.73,;4.02,-40.08,;4.86,-38.45,;6.06,-37.71,;7.1,-36.59,;8.61,-36.92,;9.65,-35.8,;4.23,-41.83,;2.73,-41.37,;1.65,-42.46,;2,-43.94,;3.49,-44.38,;4.58,-43.3,;.02,-38.58,;-1.31,-37.82,)|
Show InChI InChI=1S/C28H35N3O/c1-4-18-30-21-27-26(23-10-8-7-9-11-23)17-16-25(30)20-31(27)19-22-12-14-24(15-13-22)28(32)29(5-2)6-3/h4,7-15,17,25,27H,1,5-6,16,18-21H2,2-3H3/t25-,27+/m1/s1
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250n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t

Curated by ChEMBL


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


Bioorg Med Chem 16: 2870-85 (2008)


Article DOI: 10.1016/j.bmc.2008.01.004
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50375379
PNG
(CHEMBL260519)
Show SMILES CCN(CC)C(=O)c1ccc(CN2C[C@H]3CC=C([C@@H]2CN3CC=C)c2ccccc2)cc1 |wU:18.18,wD:14.21,c:16,TLB:24:17:20.19:13.12,11:12:20.19:15.16.17,THB:21:20:13.12:15.16.17,(-7.97,-38.58,;-6.63,-37.81,;-5.3,-38.58,;-5.3,-40.12,;-6.63,-40.89,;-3.97,-37.82,;-3.97,-36.27,;-2.64,-38.58,;-2.64,-40.13,;-1.31,-40.9,;.02,-40.13,;1.36,-40.9,;2.73,-40.2,;3.78,-39.02,;5.37,-39.07,;6.35,-40.4,;5.89,-41.97,;5.32,-40.73,;4.02,-40.08,;4.86,-38.45,;6.06,-37.71,;7.1,-36.59,;8.61,-36.92,;9.65,-35.8,;4.23,-41.83,;2.73,-41.37,;1.65,-42.46,;2,-43.94,;3.49,-44.38,;4.58,-43.3,;.02,-38.58,;-1.31,-37.82,)|
Show InChI InChI=1S/C28H35N3O/c1-4-18-30-21-27-26(23-10-8-7-9-11-23)17-16-25(30)20-31(27)19-22-12-14-24(15-13-22)28(32)29(5-2)6-3/h4,7-15,17,25,27H,1,5-6,16,18-21H2,2-3H3/t25-,27+/m1/s1
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740n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphine 2 from human delta opioid receptor expressed in CHOK1 cells


Bioorg Med Chem 16: 2870-85 (2008)


Article DOI: 10.1016/j.bmc.2008.01.004
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50375376
PNG
(CHEMBL260521)
Show SMILES CCN(CC)C(=O)c1ccc(CN2C[C@@H]3CC=C([C@H]2CN3CC=C)c2ccccc2)cc1 |wU:14.21,wD:18.18,c:16,TLB:24:17:20.19:13.12,11:12:20.19:15.16.17,THB:21:20:13.12:15.16.17,(-6.25,1.75,;-4.91,2.52,;-3.58,1.75,;-3.58,.21,;-4.91,-.56,;-2.25,2.51,;-2.25,4.06,;-.92,1.75,;-.92,.2,;.41,-.57,;1.74,.2,;3.07,-.57,;4.45,.13,;5.5,1.31,;7.09,1.26,;8.07,-.07,;7.61,-1.64,;7.04,-.4,;5.74,.25,;6.58,1.88,;7.78,2.62,;8.82,3.74,;10.33,3.41,;11.37,4.53,;5.95,-1.5,;4.45,-1.04,;3.37,-2.13,;3.72,-3.61,;5.21,-4.05,;6.3,-2.97,;1.74,1.75,;.41,2.51,)|
Show InChI InChI=1S/C28H35N3O/c1-4-18-30-21-27-26(23-10-8-7-9-11-23)17-16-25(30)20-31(27)19-22-12-14-24(15-13-22)28(32)29(5-2)6-3/h4,7-15,17,25,27H,1,5-6,16,18-21H2,2-3H3/t25-,27+/m0/s1
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890n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Displacement of [3H]C1-977 from human kappa opioid receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2870-85 (2008)


Article DOI: 10.1016/j.bmc.2008.01.004
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50375380
PNG
(CHEMBL407728)
Show SMILES CCN(CC)C(=O)c1ccc(CN2C[C@@H]3CC[C@@H]([C@H]2CN3CC=C)c2ccccc2)cc1 |TLB:24:17:20.19:13.12,11:12:20.19:15.16.17,THB:21:20:13.12:15.16.17|
Show InChI InChI=1S/C28H37N3O/c1-4-18-30-21-27-26(23-10-8-7-9-11-23)17-16-25(30)20-31(27)19-22-12-14-24(15-13-22)28(32)29(5-2)6-3/h4,7-15,25-27H,1,5-6,16-21H2,2-3H3/t25-,26+,27+/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Displacement of [3H]C1-977 from human kappa opioid receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2870-85 (2008)


Article DOI: 10.1016/j.bmc.2008.01.004
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50375378
PNG
(CHEMBL258791)
Show SMILES CCN(CC)C(=O)c1ccc(CN2C[C@@H]3CC[C@H]([C@H]2CN3CC=C)c2ccccc2)cc1 |TLB:24:17:20.19:13.12,11:12:20.19:15.16.17,THB:21:20:13.12:15.16.17|
Show InChI InChI=1S/C28H37N3O/c1-4-18-30-21-27-26(23-10-8-7-9-11-23)17-16-25(30)20-31(27)19-22-12-14-24(15-13-22)28(32)29(5-2)6-3/h4,7-15,25-27H,1,5-6,16-21H2,2-3H3/t25-,26-,27+/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Displacement of [3H]C1-977 from human kappa opioid receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2870-85 (2008)


Article DOI: 10.1016/j.bmc.2008.01.004
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50375377
PNG
(CHEMBL409266)
Show SMILES CCCN1C[C@@H]2[C@@H](CC[C@H]1CN2Cc1ccc(cc1)C(=O)N(CC)CC)c1ccccc1 |TLB:2:3:10.11:8.7.6,THB:26:6:3.4:10.11,12:11:3.4:8.7.6|
Show InChI InChI=1S/C28H39N3O/c1-4-18-30-21-27-26(23-10-8-7-9-11-23)17-16-25(30)20-31(27)19-22-12-14-24(15-13-22)28(32)29(5-2)6-3/h7-15,25-27H,4-6,16-21H2,1-3H3/t25-,26-,27+/m0/s1
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2.40E+3n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Displacement of [3H]C1-977 from human kappa opioid receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2870-85 (2008)


Article DOI: 10.1016/j.bmc.2008.01.004
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50375377
PNG
(CHEMBL409266)
Show SMILES CCCN1C[C@@H]2[C@@H](CC[C@H]1CN2Cc1ccc(cc1)C(=O)N(CC)CC)c1ccccc1 |TLB:2:3:10.11:8.7.6,THB:26:6:3.4:10.11,12:11:3.4:8.7.6|
Show InChI InChI=1S/C28H39N3O/c1-4-18-30-21-27-26(23-10-8-7-9-11-23)17-16-25(30)20-31(27)19-22-12-14-24(15-13-22)28(32)29(5-2)6-3/h7-15,25-27H,4-6,16-21H2,1-3H3/t25-,26-,27+/m0/s1
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5.70E+3n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t

Curated by ChEMBL


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


Bioorg Med Chem 16: 2870-85 (2008)


Article DOI: 10.1016/j.bmc.2008.01.004
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50375380
PNG
(CHEMBL407728)
Show SMILES CCN(CC)C(=O)c1ccc(CN2C[C@@H]3CC[C@@H]([C@H]2CN3CC=C)c2ccccc2)cc1 |TLB:24:17:20.19:13.12,11:12:20.19:15.16.17,THB:21:20:13.12:15.16.17|
Show InChI InChI=1S/C28H37N3O/c1-4-18-30-21-27-26(23-10-8-7-9-11-23)17-16-25(30)20-31(27)19-22-12-14-24(15-13-22)28(32)29(5-2)6-3/h4,7-15,25-27H,1,5-6,16-21H2,2-3H3/t25-,26+,27+/m0/s1
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6.32E+3n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t

Curated by ChEMBL


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


Bioorg Med Chem 16: 2870-85 (2008)


Article DOI: 10.1016/j.bmc.2008.01.004
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50375376
PNG
(CHEMBL260521)
Show SMILES CCN(CC)C(=O)c1ccc(CN2C[C@@H]3CC=C([C@H]2CN3CC=C)c2ccccc2)cc1 |wU:14.21,wD:18.18,c:16,TLB:24:17:20.19:13.12,11:12:20.19:15.16.17,THB:21:20:13.12:15.16.17,(-6.25,1.75,;-4.91,2.52,;-3.58,1.75,;-3.58,.21,;-4.91,-.56,;-2.25,2.51,;-2.25,4.06,;-.92,1.75,;-.92,.2,;.41,-.57,;1.74,.2,;3.07,-.57,;4.45,.13,;5.5,1.31,;7.09,1.26,;8.07,-.07,;7.61,-1.64,;7.04,-.4,;5.74,.25,;6.58,1.88,;7.78,2.62,;8.82,3.74,;10.33,3.41,;11.37,4.53,;5.95,-1.5,;4.45,-1.04,;3.37,-2.13,;3.72,-3.61,;5.21,-4.05,;6.3,-2.97,;1.74,1.75,;.41,2.51,)|
Show InChI InChI=1S/C28H35N3O/c1-4-18-30-21-27-26(23-10-8-7-9-11-23)17-16-25(30)20-31(27)19-22-12-14-24(15-13-22)28(32)29(5-2)6-3/h4,7-15,17,25,27H,1,5-6,16,18-21H2,2-3H3/t25-,27+/m0/s1
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6.80E+3n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t

Curated by ChEMBL


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


Bioorg Med Chem 16: 2870-85 (2008)


Article DOI: 10.1016/j.bmc.2008.01.004
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50375378
PNG
(CHEMBL258791)
Show SMILES CCN(CC)C(=O)c1ccc(CN2C[C@@H]3CC[C@H]([C@H]2CN3CC=C)c2ccccc2)cc1 |TLB:24:17:20.19:13.12,11:12:20.19:15.16.17,THB:21:20:13.12:15.16.17|
Show InChI InChI=1S/C28H37N3O/c1-4-18-30-21-27-26(23-10-8-7-9-11-23)17-16-25(30)20-31(27)19-22-12-14-24(15-13-22)28(32)29(5-2)6-3/h4,7-15,25-27H,1,5-6,16-21H2,2-3H3/t25-,26-,27+/m0/s1
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7.30E+3n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t

Curated by ChEMBL


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


Bioorg Med Chem 16: 2870-85 (2008)


Article DOI: 10.1016/j.bmc.2008.01.004
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%