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Compile Data Set for Download or QSAR

Found 106 hits with Last Name = 'simon' and Initial = 'ej'   
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 opioid receptor


(CALF)
BDBM50013385
PNG
(CHEMBL166355 | methyl 2-[4-cyclopropylmethyl-10,17...)
Show SMILES COC(=O)C(=C)COC1CCC2(O)C3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CC1)c45 |THB:20:31:11:26.24.25,16:15:11:26.24.25|
Show InChI InChI=1S/C25H31NO6/c1-14(23(28)30-2)13-31-18-7-8-25(29)19-11-16-5-6-17(27)21-20(16)24(25,22(18)32-21)9-10-26(19)12-15-3-4-15/h5-6,15,18-19,22,27,29H,1,3-4,7-13H2,2H3/t18?,19?,22?,24-,25?/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)


J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50027473
PNG
(3-Methyl-1-phenethyl-4-(phenyl-propionyl-amino)-pi...)
Show SMILES CCC(=O)N(c1ccccc1)[C@]1(CCN(CCc2ccccc2)C[C@H]1C)C(=O)OC
Show InChI InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 25: 913-9 (1982)


BindingDB Entry DOI: 10.7270/Q2CF9S9G
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013761
PNG
((R)-1-(3-cyclopropylmethyl-11,15-dimethoxy-13-oxa-...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51CC([C@H](C)N=C=S)[C@]2(OC)C=C1)ccc3O |wU:16.16,1.0,wD:17.34,25.30,20.24,7.7,c:33,THB:10:9:17:4.5.6,(4.92,-5.69,;6.74,-5.28,;5.98,-3.79,;6.74,-2.25,;8.08,-3.02,;9.41,-2.25,;10.74,-3.02,;10.73,-4.56,;11.13,-6.05,;12.06,-5.34,;13.38,-6.11,;14.86,-5.7,;16.36,-6.1,;15.63,-4.37,;11.81,-3.44,;9.15,-3.44,;8.07,-4.53,;9.39,-5.33,;9.38,-6.86,;8.03,-7.59,;8.03,-9.15,;9.57,-9.15,;6.68,-9.9,;5.34,-10.66,;4,-11.42,;6.7,-6.82,;5.37,-7.57,;4.04,-6.77,;8.01,-6.67,;8.03,-5.3,;9.41,-.71,;8.07,.06,;6.74,-.71,;5.4,.06,)|
Show InChI InChI=1S/C26H30N2O3S/c1-15(27-14-32)18-12-24-7-8-26(18,30-2)23-25(24)9-10-28(13-16-3-4-16)20(24)11-17-5-6-19(29)22(31-23)21(17)25/h5-8,15-16,18,20,23,29H,3-4,9-13H2,1-2H3/t15-,18?,20+,23+,24+,25-,26+/m0/s1
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n/an/a 0.320n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013388
PNG
(6-Ethyl-3-(1-hydroxy-cyclopropylmethyl)-11,11-dime...)
Show SMILES CCC12CCN(CC3(O)CC3)C(Cc3ccc(O)cc13)C2(C)C |TLB:6:5:20:19.13.12|
Show InChI InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3
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n/an/a 0.5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50013388
PNG
(6-Ethyl-3-(1-hydroxy-cyclopropylmethyl)-11,11-dime...)
Show SMILES CCC12CCN(CC3(O)CC3)C(Cc3ccc(O)cc13)C2(C)C |TLB:6:5:20:19.13.12|
Show InChI InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3
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University of Washington

Curated by ChEMBL




J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50021347
PNG
(CHEMBL12391 | N-(3-Methyl-1-phenethyl-piperidin-4-...)
Show SMILES CCC(=O)N([C@H]1CCN(CCc2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-,22+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 25: 913-9 (1982)


BindingDB Entry DOI: 10.7270/Q2CF9S9G
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50224315
PNG
(CHEMBL2304164)
Show SMILES [H][C@]1(CCN(CCc2ccccc2)C[C@@H]1C)N(C(=O)C=[N+]=[N-])c1ccccc1
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n/an/a 0.600n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 25: 913-9 (1982)


BindingDB Entry DOI: 10.7270/Q2CF9S9G
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50406411
PNG
(CHEMBL2021332)
Show SMILES CO[C@]12C=C[C@@]3(CC1[C@@H](C)N=C=S)C1Cc4ccc(O)c5O[C@@H]2C3(CCN1CC1CC1)c45 |r,wU:8.9,wD:22.22,5.4,2.1,c:3,TLB:27:26:5:31.15.14,20:31:5:26.24.25,THB:4:5:31.15.14:26.24.25,(-9.17,9.18,;-7.84,8.39,;-6.51,9.14,;-5.2,9.29,;-5.19,10.66,;-3.82,10.63,;-3.83,9.11,;-5.18,8.36,;-5.19,6.82,;-4.43,5.49,;-6.53,6.06,;-7.87,5.3,;-9.22,4.54,;-2.48,11.4,;-2.47,12.94,;-3.8,13.71,;-3.8,15.26,;-5.14,16.03,;-6.47,15.26,;-7.82,16.03,;-6.47,13.71,;-7.23,12.17,;-6.47,10.67,;-5.14,11.42,;-4.06,12.52,;-1.4,12.52,;-1.15,10.63,;.17,9.85,;1.66,10.26,;3.15,9.86,;2.43,11.59,;-5.13,12.94,)|
Show InChI InChI=1S/C26H30N2O3S/c1-15(27-14-32)18-12-24-7-8-26(18,30-2)23-25(24)9-10-28(13-16-3-4-16)20(24)11-17-5-6-19(29)22(31-23)21(17)25/h5-8,15-16,18,20,23,29H,3-4,9-13H2,1-2H3/t15-,18?,20?,23-,24-,25?,26-/m1/s1
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n/an/a 0.760n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013764
PNG
(5-(3-cyclopropylmethyl-11-hydroxy-15-methoxy-13-ox...)
Show SMILES [H][C@@]1(CC(=C)C(=O)O1)[C@@]1([H])C[C@]23C=C[C@]1(OC)[C@]1([H])Oc4c5c(C[C@@]2([H])N(CC2CC2)CC[C@@]315)ccc4O |wU:33.36,8.9,17.19,wD:11.12,14.16,1.0,24.27,c:13,TLB:27:26:11:21.22.23,(12.43,-15.69,;12.44,-13.82,;13.68,-14.75,;13.19,-16.2,;14.29,-17.29,;11.67,-16.18,;10.88,-17.51,;11.21,-14.72,;12.46,-12.28,;14.06,-13.23,;13.8,-11.53,;13.82,-10.01,;12.44,-9.99,;12.44,-11.35,;11.14,-11.5,;9.8,-12.25,;8.48,-11.46,;11.16,-9.97,;9.66,-10.31,;10.41,-8.48,;11.16,-6.94,;12.51,-7.7,;13.84,-6.94,;15.17,-7.71,;15.15,-9.25,;15.55,-10.74,;16.48,-10.02,;17.81,-10.79,;19.14,-10.02,;20.68,-10.02,;19.54,-8.52,;16.23,-8.13,;13.59,-8.13,;12.49,-9.22,;13.84,-5.39,;12.49,-4.62,;11.16,-5.4,;9.83,-4.62,)|
Show InChI InChI=1S/C28H31NO5/c1-15-11-20(33-24(15)31)18-13-26-7-8-28(18,32-2)25-27(26)9-10-29(14-16-3-4-16)21(26)12-17-5-6-19(30)23(34-25)22(17)27/h5-8,16,18,20-21,25,30H,1,3-4,9-14H2,2H3/t18-,20-,21-,25-,26-,27+,28-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013387
PNG
(4-cyclopropylmethyl-10,17-dihydroxy-12-oxa-4-azape...)
Show SMILES CC(=C)C(=O)OC1CCC2(O)C3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CC1)c45 |THB:18:29:9:24.22.23,14:13:9:24.22.23|
Show InChI InChI=1S/C24H29NO5/c1-13(2)22(27)29-17-7-8-24(28)18-11-15-5-6-16(26)20-19(15)23(24,21(17)30-20)9-10-25(18)12-14-3-4-14/h5-6,14,17-18,21,26,28H,1,3-4,7-12H2,2H3/t17?,18?,21?,23-,24?/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)


J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50021347
PNG
(CHEMBL12391 | N-(3-Methyl-1-phenethyl-piperidin-4-...)
Show SMILES CCC(=O)N([C@H]1CCN(CCc2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-,22+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 25: 913-9 (1982)


BindingDB Entry DOI: 10.7270/Q2CF9S9G
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50224313
PNG
(CHEMBL556159)
Show SMILES Cl.C=CC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
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TBA

Curated by ChEMBL




J Med Chem 25: 913-9 (1982)


BindingDB Entry DOI: 10.7270/Q2CF9S9G
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50001714
PNG
(2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(1S,2...)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |THB:8:7:22.21:4.3|
Show InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1
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University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
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
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n/an/a 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of [3H]naltrexone binding to Opioid receptor mu 1 in rat brain homogenates.


J Med Chem 28: 1950-3 (1986)


BindingDB Entry DOI: 10.7270/Q2639Q9N
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50000790
PNG
(CHEMBL76023 | methyl 2-[4-cyclopropylmethyl-10,17-...)
Show SMILES COC(=O)C(=C)CO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45
Show InChI InChI=1S/C25H31NO6/c1-14(23(28)30-2)13-31-18-7-8-25(29)19-11-16-5-6-17(27)21-20(16)24(25,22(18)32-21)9-10-26(19)12-15-3-4-15/h5-6,15,18-19,22,27,29H,1,3-4,7-13H2,2H3/t18-,19-,22+,24+,25-/m1/s1
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University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)


J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50008984
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
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n/an/a 1.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 25: 913-9 (1982)


BindingDB Entry DOI: 10.7270/Q2CF9S9G
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013386
PNG
(4,5alpha-Epoxy-3,6alpha, 14-trihydroxy-6beta-(2-ca...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45C(Oc1c24)C1(CC(=C)C(=O)O1)CCC35O |TLB:29:28:18.4.5:7.13.12,THB:8:7:28:18.4.5,27:28:18.4.5:7.13.12,17:18:28:7.13.12|
Show InChI InChI=1S/C24H27NO5/c1-13-11-22(30-20(13)27)6-7-24(28)17-10-15-4-5-16(26)19-18(15)23(24,21(22)29-19)8-9-25(17)12-14-2-3-14/h4-5,14,17,21,26,28H,1-3,6-12H2/t17?,21?,22?,23-,24?/m0/s1
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University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)


J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50225254
PNG
(CHEMBL610531)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CC(=C)C(=O)O6)CCC1(O)[C@@]5(CCN2CC1CC1)c34 |r,THB:26:25:20:30.3.2|
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 949-57 (1985)


BindingDB Entry DOI: 10.7270/Q25M67XN
More data for this
Ligand-Target Pair
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50225254
PNG
(CHEMBL610531)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CC(=C)C(=O)O6)CCC1(O)[C@@]5(CCN2CC1CC1)c34 |r,THB:26:25:20:30.3.2|
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 1718-23 (1984)


BindingDB Entry DOI: 10.7270/Q2J105CX
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50225687
PNG
(CHEMBL611128)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CO6)CCC1(O)[C@@]5(CCN2CC1CC1)c34 |r,THB:22:21:16:26.3.2|
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 949-57 (1985)


BindingDB Entry DOI: 10.7270/Q25M67XN
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM94503
PNG
(2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-(me...)
Show SMILES CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
Show InChI InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
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n/an/a 2.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 25: 913-9 (1982)


BindingDB Entry DOI: 10.7270/Q2CF9S9G
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50225681
PNG
(CHEMBL611395)
Show SMILES [H][C@@]1(OC11CCC2(O)[C@@]3([H])Cc4ccc(O)c5OC1[C@]2(CCN3CC1CC1)c45)C(=O)OCC |r,TLB:23:22:27.11.10:6|
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n/an/a 2.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 949-57 (1985)


BindingDB Entry DOI: 10.7270/Q25M67XN
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50013385
PNG
(CHEMBL166355 | methyl 2-[4-cyclopropylmethyl-10,17...)
Show SMILES COC(=O)C(=C)COC1CCC2(O)C3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CC1)c45 |THB:20:31:11:26.24.25,16:15:11:26.24.25|
Show InChI InChI=1S/C25H31NO6/c1-14(23(28)30-2)13-31-18-7-8-25(29)19-11-16-5-6-17(27)21-20(16)24(25,22(18)32-21)9-10-26(19)12-15-3-4-15/h5-6,15,18-19,22,27,29H,1,3-4,7-13H2,2H3/t18?,19?,22?,24-,25?/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL




J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50021257
PNG
(2-[11,15-dimethoxy-3-methyl-(14R)-13-oxa-3-azahexa...)
Show SMILES COc1ccc2CC3N(C)CCC45[C@@H](Oc1c24)[C@@]1(OC)C=C[C@@]35C[C@@H]1[C@@](C)(O)CCc1ccc(O)cc1 |wU:25.32,wD:13.13,22.24,24.30,25.33,17.20,c:23,THB:9:8:22:16.5.6,15:16:22:8.11.10,21:22:16.5.6:8.11.10,(-2.56,-8.78,;-1.02,-8.75,;-.27,-7.4,;-1.07,-6.07,;-.32,-4.74,;1.22,-4.7,;1.96,-3.36,;3.5,-3.34,;4.25,-1.99,;5.58,-1.21,;2.69,-1.98,;2.76,-4.64,;3.53,-5.98,;4.32,-7.3,;2.74,-8.22,;1.27,-7.38,;2.01,-6.03,;5.84,-7.29,;6.45,-8.7,;5.51,-9.92,;5.44,-5.79,;4.67,-6.12,;4.29,-4.65,;5.82,-4.63,;6.6,-5.95,;8.14,-5.93,;8.13,-4.39,;8.13,-7.47,;9.67,-5.93,;10.45,-7.26,;11.99,-7.26,;12.75,-5.91,;14.29,-5.91,;15.07,-7.24,;16.6,-7.23,;14.3,-8.57,;12.76,-8.59,)|
Show InChI InChI=1S/C31H37NO5/c1-28(34,12-11-19-5-8-21(33)9-6-19)23-18-29-13-14-31(23,36-4)27-30(29)15-16-32(2)24(29)17-20-7-10-22(35-3)26(37-27)25(20)30/h5-10,13-14,23-24,27,33-34H,11-12,15-18H2,1-4H3/t23-,24?,27-,28+,29-,30?,31-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of [3H]naltrexone binding to Opioid receptor mu 1 in rat brain homogenates.


J Med Chem 28: 1950-3 (1986)


BindingDB Entry DOI: 10.7270/Q2639Q9N
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50224315
PNG
(CHEMBL2304164)
Show SMILES [H][C@]1(CCN(CCc2ccccc2)C[C@@H]1C)N(C(=O)C=[N+]=[N-])c1ccccc1
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n/an/a 2.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 25: 913-9 (1982)


BindingDB Entry DOI: 10.7270/Q2CF9S9G
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50225687
PNG
(CHEMBL611128)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CO6)CCC1(O)[C@@]5(CCN2CC1CC1)c34 |r,THB:22:21:16:26.3.2|
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n/an/a 3.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 949-57 (1985)


BindingDB Entry DOI: 10.7270/Q25M67XN
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50225681
PNG
(CHEMBL611395)
Show SMILES [H][C@@]1(OC11CCC2(O)[C@@]3([H])Cc4ccc(O)c5OC1[C@]2(CCN3CC1CC1)c45)C(=O)OCC |r,TLB:23:22:27.11.10:6|
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n/an/a 3.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 949-57 (1985)


BindingDB Entry DOI: 10.7270/Q25M67XN
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50225687
PNG
(CHEMBL611128)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CO6)CCC1(O)[C@@]5(CCN2CC1CC1)c34 |r,THB:22:21:16:26.3.2|
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 949-57 (1985)


BindingDB Entry DOI: 10.7270/Q25M67XN
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 25: 913-9 (1982)


BindingDB Entry DOI: 10.7270/Q2CF9S9G
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50224311
PNG
(CHEMBL537622)
Show SMILES Cl.ClCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
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n/an/a 4.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 25: 913-9 (1982)


BindingDB Entry DOI: 10.7270/Q2CF9S9G
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50225254
PNG
(CHEMBL610531)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CC(=C)C(=O)O6)CCC1(O)[C@@]5(CCN2CC1CC1)c34 |r,THB:26:25:20:30.3.2|
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 949-57 (1985)


BindingDB Entry DOI: 10.7270/Q25M67XN
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50013387
PNG
(4-cyclopropylmethyl-10,17-dihydroxy-12-oxa-4-azape...)
Show SMILES CC(=C)C(=O)OC1CCC2(O)C3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CC1)c45 |THB:18:29:9:24.22.23,14:13:9:24.22.23|
Show InChI InChI=1S/C24H29NO5/c1-13(2)22(27)29-17-7-8-24(28)18-11-15-5-6-16(26)20-19(15)23(24,21(17)30-20)9-10-25(18)12-14-3-4-14/h5-6,14,17-18,21,26,28H,1,3-4,7-12H2,2H3/t17?,18?,21?,23-,24?/m0/s1
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University of Washington

Curated by ChEMBL




J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50225254
PNG
(CHEMBL610531)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CC(=C)C(=O)O6)CCC1(O)[C@@]5(CCN2CC1CC1)c34 |r,THB:26:25:20:30.3.2|
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 1718-23 (1984)


BindingDB Entry DOI: 10.7270/Q2J105CX
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50224307
PNG
(CHEMBL539579)
Show SMILES Cl.CCC(=O)N(c1ccccc1)C1(COC)CCN(CC(Cl)c2ccccc2)CC1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 25: 913-9 (1982)


BindingDB Entry DOI: 10.7270/Q2CF9S9G
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50225687
PNG
(CHEMBL611128)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CO6)CCC1(O)[C@@]5(CCN2CC1CC1)c34 |r,THB:22:21:16:26.3.2|
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n/an/a 5.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 949-57 (1985)


BindingDB Entry DOI: 10.7270/Q25M67XN
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50224314
PNG
(CHEMBL174189)
Show SMILES [N-]=[N+]=CC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
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n/an/a 5.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 25: 913-9 (1982)


BindingDB Entry DOI: 10.7270/Q2CF9S9G
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50225690
PNG
(CHEMBL610808)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CC(C)C(=O)O6)CCC1(O)[C@@]5(CCN2CC1CC1)c34 |r,THB:26:25:20:30.3.2|
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 949-57 (1985)


BindingDB Entry DOI: 10.7270/Q25M67XN
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50013386
PNG
(4,5alpha-Epoxy-3,6alpha, 14-trihydroxy-6beta-(2-ca...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45C(Oc1c24)C1(CC(=C)C(=O)O1)CCC35O |TLB:29:28:18.4.5:7.13.12,THB:8:7:28:18.4.5,27:28:18.4.5:7.13.12,17:18:28:7.13.12|
Show InChI InChI=1S/C24H27NO5/c1-13-11-22(30-20(13)27)6-7-24(28)17-10-15-4-5-16(26)19-18(15)23(24,21(22)29-19)8-9-25(17)12-14-2-3-14/h4-5,14,17,21,26,28H,1-3,6-12H2/t17?,21?,22?,23-,24?/m0/s1
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University of Washington

Curated by ChEMBL




J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50225684
PNG
(CHEMBL610611)
Show SMILES [H][C@]1(OC11CCC2(O)[C@@]3([H])Cc4ccc(O)c5OC1[C@]2(CCN3CC1CC1)c45)C(=O)OCC |r,TLB:23:22:27.11.10:6|
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 949-57 (1985)


BindingDB Entry DOI: 10.7270/Q25M67XN
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013763
PNG
((S)-19-(1-isothiocyanatoethyl)-15-methoxy-3-methyl...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@]51CC([C@H](C)N=C=S)[C@]2(OC)C=C1)ccc3O |wU:13.12,1.0,wD:14.30,22.26,17.20,7.7,c:29,THB:10:9:14:4.5.6,(1.44,-5.71,;2.93,-6.11,;2.17,-4.61,;2.93,-3.07,;4.26,-3.84,;5.6,-3.07,;6.93,-3.84,;6.93,-5.39,;7.33,-6.87,;8.26,-6.17,;9.59,-6.94,;8,-4.26,;5.35,-4.26,;4.26,-5.36,;5.59,-6.16,;5.57,-7.69,;4.22,-8.43,;4.22,-9.98,;5.54,-10.76,;2.86,-10.74,;1.53,-11.5,;.19,-12.26,;2.9,-7.65,;1.55,-8.4,;.23,-7.61,;4.21,-7.49,;4.22,-6.13,;5.6,-1.53,;4.26,-.76,;2.93,-1.53,;1.59,-.75,)|
Show InChI InChI=1S/C23H26N2O3S/c1-13(24-12-29)15-11-21-6-7-23(15,27-3)20-22(21)8-9-25(2)17(21)10-14-4-5-16(26)19(28-20)18(14)22/h4-7,13,15,17,20,26H,8-11H2,1-3H3/t13-,15?,17+,20+,21+,22-,23+/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50021255
PNG
(2-[11,15-dimethoxy-3-methyl-(1R,14R,15R)-13-oxa-3-...)
Show SMILES COc1ccc2CC3N(C)CCC45[C@@H](Oc1c24)[C@@]1(OC)C=C[C@@]35C[C@@H]1[C@@](C)(O)CCc1ccc(OCC#C)cc1 |wU:25.32,wD:13.13,22.24,24.30,25.33,17.20,c:23,THB:9:8:22:16.5.6,15:16:22:8.11.10,21:22:16.5.6:8.11.10,(-2.56,-8.78,;-1.02,-8.75,;-.27,-7.4,;-1.07,-6.07,;-.32,-4.74,;1.22,-4.7,;1.96,-3.36,;3.5,-3.34,;4.25,-1.99,;5.58,-1.21,;2.69,-1.98,;2.76,-4.64,;3.53,-5.98,;4.32,-7.3,;2.74,-8.22,;1.27,-7.38,;2.01,-6.03,;5.84,-7.29,;6.45,-8.7,;5.51,-9.92,;5.44,-5.79,;4.67,-6.12,;4.29,-4.65,;5.82,-4.63,;6.6,-5.95,;8.14,-5.93,;8.13,-4.39,;8.13,-7.47,;9.67,-5.93,;10.45,-7.26,;11.99,-7.26,;12.75,-5.91,;14.29,-5.91,;15.07,-7.24,;16.6,-7.23,;17.37,-5.9,;18.91,-5.89,;20.45,-5.89,;14.3,-8.57,;12.76,-8.59,)|
Show InChI InChI=1S/C34H39NO5/c1-6-19-39-24-10-7-22(8-11-24)13-14-31(2,36)26-21-32-15-16-34(26,38-5)30-33(32)17-18-35(3)27(32)20-23-9-12-25(37-4)29(40-30)28(23)33/h1,7-12,15-16,26-27,30,36H,13-14,17-21H2,2-5H3/t26-,27?,30-,31+,32-,33?,34-/m1/s1
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n/an/a 6.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of [3H]naltrexone binding to Opioid receptor mu 1 in rat brain homogenates.


J Med Chem 28: 1950-3 (1986)


BindingDB Entry DOI: 10.7270/Q2639Q9N
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50452754
PNG
(CHEMBL3084322)
Show SMILES [H][C@@]12Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2OC(=O)C(C)=C)ccc3O |THB:9:8:16:4.5.6|
Show InChI InChI=1S/C24H29NO5/c1-13(2)22(27)29-17-7-8-24(28)18-11-15-5-6-16(26)20-19(15)23(24,21(17)30-20)9-10-25(18)12-14-3-4-14/h5-6,14,17-18,21,26,28H,1,3-4,7-12H2,2H3/t17-,18+,21-,23-,24+/m0/s1
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n/an/a 6.80n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)


J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50225683
PNG
(CHEMBL610807)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6OC(=O)C(=C)C6CC1(O)[C@@]5(CCN2CC1CC1)c34 |r,THB:25:24:19:29.3.2|
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 949-57 (1985)


BindingDB Entry DOI: 10.7270/Q25M67XN
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50225685
PNG
(CHEMBL175344)
Show SMILES CN1CC[C@@]23C4Oc5c2c(CC1C3(O)CCC41CO1)ccc5O |r,TLB:13:12:8.9.10:3.1.2,THB:14:12:8.9.10:3.1.2,0:1:12:8.9.10,7:8:12:3.1.2,19:9:12:3.1.2|
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 949-57 (1985)


BindingDB Entry DOI: 10.7270/Q25M67XN
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50224316
PNG
(CHEMBL171932)
Show SMILES [N-]=[N+]=NCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
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n/an/a 8.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 25: 913-9 (1982)


BindingDB Entry DOI: 10.7270/Q2CF9S9G
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50021258
PNG
(4-(4-allyloxyphenyl)-2-(11,15-dimethoxy-3-methyl-1...)
Show SMILES COc1ccc2CC3N(C)CCC45[C@@H](Oc1c24)[C@@]1(OC)C=C[C@@]35C[C@@H]1[C@@](C)(O)CCc1ccc(OCC=C)cc1 |wU:25.32,wD:13.13,22.24,24.30,25.33,17.20,c:23,THB:9:8:22:16.5.6,15:16:22:8.11.10,21:22:16.5.6:8.11.10,(-2.56,-8.78,;-1.02,-8.75,;-.27,-7.4,;-1.07,-6.07,;-.32,-4.74,;1.22,-4.7,;1.96,-3.36,;3.5,-3.34,;4.25,-1.99,;5.58,-1.21,;2.69,-1.98,;2.76,-4.64,;3.53,-5.98,;4.32,-7.3,;2.74,-8.22,;1.27,-7.38,;2.01,-6.03,;5.84,-7.29,;6.45,-8.7,;5.51,-9.92,;5.44,-5.79,;4.67,-6.12,;4.29,-4.65,;5.82,-4.63,;6.6,-5.95,;8.14,-5.93,;8.13,-4.39,;8.13,-7.47,;9.67,-5.93,;10.45,-7.26,;11.99,-7.26,;12.75,-5.91,;14.29,-5.91,;15.07,-7.24,;16.6,-7.23,;17.37,-5.9,;18.91,-5.89,;19.68,-4.56,;14.3,-8.57,;12.76,-8.59,)|
Show InChI InChI=1S/C34H41NO5/c1-6-19-39-24-10-7-22(8-11-24)13-14-31(2,36)26-21-32-15-16-34(26,38-5)30-33(32)17-18-35(3)27(32)20-23-9-12-25(37-4)29(40-30)28(23)33/h6-12,15-16,26-27,30,36H,1,13-14,17-21H2,2-5H3/t26-,27?,30-,31+,32-,33?,34-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of [3H]naltrexone binding to Opioid receptor mu 1 in rat brain homogenates.


J Med Chem 28: 1950-3 (1986)


BindingDB Entry DOI: 10.7270/Q2639Q9N
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50225692
PNG
(CHEMBL610612)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CCC1(O)[C@@]5(CCN2CC1CC1)c34)OC(=O)C=C6 |r,c:34,TLB:20:19:14:24.3.2|
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 949-57 (1985)


BindingDB Entry DOI: 10.7270/Q25M67XN
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50225692
PNG
(CHEMBL610612)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CCC1(O)[C@@]5(CCN2CC1CC1)c34)OC(=O)C=C6 |r,c:34,TLB:20:19:14:24.3.2|
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 949-57 (1985)


BindingDB Entry DOI: 10.7270/Q25M67XN
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50225690
PNG
(CHEMBL610808)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CC(C)C(=O)O6)CCC1(O)[C@@]5(CCN2CC1CC1)c34 |r,THB:26:25:20:30.3.2|
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 949-57 (1985)


BindingDB Entry DOI: 10.7270/Q25M67XN
More data for this
Ligand-Target Pair
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