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Compile Data Set for Download or QSAR

Found 528 hits with Last Name = 'englberger' and Initial = 'w'   
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
Nociceptin receptor


(Homo sapiens (Human))
BDBM50100983
PNG
(CHEMBL3326224)
Show SMILES Cl.CN(C)[C@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2ccccc12)c1ccccc1 |r,wU:4.2,wD:7.9,(22.71,-7.97,;18.3,-7.93,;16.96,-7.16,;16.96,-5.62,;15.63,-7.93,;14.86,-9.26,;13.32,-9.27,;12.55,-7.94,;13.32,-6.61,;14.86,-6.6,;11.79,-9.28,;10.25,-9.27,;9.47,-7.94,;10.25,-6.6,;11.79,-6.61,;12.26,-5.14,;11.03,-4.24,;10.87,-2.7,;9.47,-2.07,;8.21,-2.98,;8.37,-4.51,;9.77,-5.14,;16.43,-9.25,;15.68,-10.6,;16.48,-11.91,;18.02,-11.88,;18.76,-10.52,;17.96,-9.21,)|
Show InChI InChI=1/C24H28N2O.ClH/c1-26(2)23(18-8-4-3-5-9-18)13-15-24(16-14-23)22-20(12-17-27-24)19-10-6-7-11-21(19)25-22;/h3-11,25H,12-17H2,1-2H3;1H/t23-,24-;
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0.100n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay


ACS Med Chem Lett 5: 857-62 (2014)


Article DOI: 10.1021/ml500117c
BindingDB Entry DOI: 10.7270/Q25140ZK
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM239934
PNG
(US9403767, 117)
Show SMILES CN(C)C1(CCC(CC1)(N(C)C(=O)c1cccc(F)c1)c1ccccc1)c1ccccc1 |(-6.07,4.12,;-5.44,2.71,;-3.93,3.03,;-5.44,1.17,;-6.26,-.13,;-5.53,-1.49,;-3.99,-1.55,;-3.18,-.24,;-3.9,1.12,;-3.99,-3.09,;-3.37,-4.49,;-5.33,-3.86,;-6.66,-3.09,;-5.33,-5.4,;-6.66,-6.17,;-6.66,-7.71,;-5.33,-8.48,;-3.99,-7.71,;-2.66,-8.48,;-3.99,-6.17,;-2.72,-2.41,;-1.33,-1.73,;-.06,-2.6,;-.16,-4.13,;-1.55,-4.81,;-2.82,-3.95,;-6.72,2.03,;-8.1,1.36,;-9.38,2.22,;-9.27,3.76,;-7.88,4.43,;-6.61,3.57,)|
Show InChI InChI=1S/C28H31FN2O/c1-30(2)27(23-12-6-4-7-13-23)17-19-28(20-18-27,24-14-8-5-9-15-24)31(3)26(32)22-11-10-16-25(29)21-22/h4-16,21H,17-20H2,1-3H3
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US Patent
0.130n/an/an/an/an/an/a7.4n/a



GRUENENTHAL GMBH

US Patent


Assay Description
The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...


US Patent US9403767 (2016)


BindingDB Entry DOI: 10.7270/Q23R0RSJ
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50101099
PNG
(CHEMBL3326228)
Show SMILES Cl.CN(C)[C@]1(CC[C@@]2(CC1)NCCc1c2[nH]c2ccccc12)c1ccccc1 |r,wU:4.2,wD:7.9,(19.24,-9.37,;10.32,-12.36,;8.84,-12.77,;7.74,-11.68,;8.44,-14.27,;7.67,-15.59,;6.14,-15.59,;5.38,-14.26,;6.14,-12.93,;7.68,-12.94,;4.47,-15.52,;2.93,-15.35,;2.3,-13.94,;3.21,-12.69,;4.75,-12.85,;5.38,-11.44,;4.23,-10.41,;4.23,-8.85,;2.89,-8.09,;1.56,-8.86,;1.56,-10.41,;2.89,-11.18,;9.98,-14.28,;10.74,-15.62,;12.28,-15.63,;13.06,-14.29,;12.29,-12.95,;10.75,-12.95,)|
Show InChI InChI=1/C24H29N3.ClH/c1-27(2)24(18-8-4-3-5-9-18)15-13-23(14-16-24)22-20(12-17-25-23)19-10-6-7-11-21(19)26-22;/h3-11,25-26H,12-17H2,1-2H3;1H/t23-,24-;
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0.190n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay


ACS Med Chem Lett 5: 857-62 (2014)


Article DOI: 10.1021/ml500117c
BindingDB Entry DOI: 10.7270/Q25140ZK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50101306
PNG
(CHEMBL3326229)
Show SMILES Cl.CN(C)[C@]1(CC[C@@]2(CC1)N(C)CCc1c2[nH]c2ccccc12)c1ccccc1 |r,wU:4.2,wD:7.9,(35,-11.75,;25.44,-13.91,;23.96,-14.32,;22.86,-13.23,;23.56,-15.82,;22.79,-17.14,;21.26,-17.14,;20.5,-15.8,;21.26,-14.48,;22.8,-14.49,;19.59,-17.06,;20.22,-18.47,;18.05,-16.9,;17.42,-15.49,;18.33,-14.24,;19.87,-14.4,;20.5,-12.99,;19.35,-11.95,;19.35,-10.4,;18.01,-9.64,;16.68,-10.41,;16.68,-11.95,;18.01,-12.72,;25.1,-15.82,;25.86,-17.16,;27.4,-17.17,;28.18,-15.84,;27.4,-14.5,;25.87,-14.5,)|
Show InChI InChI=1/C25H31N3.ClH/c1-27(2)24(19-9-5-4-6-10-19)14-16-25(17-15-24)23-21(13-18-28(25)3)20-11-7-8-12-22(20)26-23;/h4-12,26H,13-18H2,1-3H3;1H/t24-,25-;
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0.240n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay


ACS Med Chem Lett 5: 857-62 (2014)


Article DOI: 10.1021/ml500117c
BindingDB Entry DOI: 10.7270/Q25140ZK
More data for this
Ligand-Target Pair
Opioid growth factor receptor-like protein 1


(Homo sapiens (Human))
BDBM177911
PNG
(US9120797, 10 | US9120797, 9)
Show SMILES CN(C)C1(CCC2(CC1)NCCc1c2[nH]c2ccccc12)c1ccccc1 |(4.75,-.24,;3.27,.16,;2.87,1.65,;2.18,-.93,;1.41,-2.26,;-.13,-2.26,;-.9,-.93,;-.13,.4,;1.41,.4,;-1.67,-2.26,;-3.21,-2.26,;-3.98,-.93,;-3.21,.4,;-1.67,.4,;-1.2,1.87,;-2.44,2.77,;-2.6,4.3,;-4.01,4.93,;-5.26,4.03,;-5.1,2.49,;-3.69,1.87,;2.95,-2.26,;2.18,-3.6,;2.95,-4.93,;4.49,-4.93,;5.26,-3.6,;4.49,-2.26,)|
Show InChI InChI=1S/C24H29N3/c1-27(2)24(18-8-4-3-5-9-18)15-13-23(14-16-24)22-20(12-17-25-23)19-10-6-7-11-21(19)26-22/h3-11,25-26H,12-17H2,1-2H3
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US Patent
0.260 -54.7n/an/an/an/an/a7.425



Gruenenthal GmbH

US Patent


Assay Description
The cyclohexane derivatives of the general formula I were investigated in a receptor binding assay with 3H-nociceptin/orphanin FQ with membranes from...


US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50100983
PNG
(CHEMBL3326224)
Show SMILES Cl.CN(C)[C@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2ccccc12)c1ccccc1 |r,wU:4.2,wD:7.9,(22.71,-7.97,;18.3,-7.93,;16.96,-7.16,;16.96,-5.62,;15.63,-7.93,;14.86,-9.26,;13.32,-9.27,;12.55,-7.94,;13.32,-6.61,;14.86,-6.6,;11.79,-9.28,;10.25,-9.27,;9.47,-7.94,;10.25,-6.6,;11.79,-6.61,;12.26,-5.14,;11.03,-4.24,;10.87,-2.7,;9.47,-2.07,;8.21,-2.98,;8.37,-4.51,;9.77,-5.14,;16.43,-9.25,;15.68,-10.6,;16.48,-11.91,;18.02,-11.88,;18.76,-10.52,;17.96,-9.21,)|
Show InChI InChI=1/C24H28N2O.ClH/c1-26(2)23(18-8-4-3-5-9-18)13-15-24(16-14-23)22-20(12-17-27-24)19-10-6-7-11-21(19)25-22;/h3-11,25H,12-17H2,1-2H3;1H/t23-,24-;
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0.260n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay


ACS Med Chem Lett 5: 857-62 (2014)


Article DOI: 10.1021/ml500117c
BindingDB Entry DOI: 10.7270/Q25140ZK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50101088
PNG
(CHEMBL3326220)
Show SMILES Cl.CN(C)[C@]1(CC[C@@H](CC1)NC(=O)CCC1CCCC1)c1ccccc1 |r,wU:4.2,wD:7.9,(15.72,-29.86,;12.69,-28.26,;11.36,-27.5,;11.36,-25.96,;10.03,-28.27,;9.26,-29.6,;7.72,-29.6,;6.95,-28.28,;7.71,-26.95,;9.25,-26.94,;5.41,-28.28,;4.63,-26.95,;5.4,-25.61,;3.1,-26.95,;2.33,-25.61,;.79,-25.61,;-.11,-24.36,;-1.58,-24.83,;-1.58,-26.37,;-.12,-26.85,;10.82,-29.59,;10.08,-30.93,;10.87,-32.25,;12.41,-32.22,;13.16,-30.86,;12.36,-29.55,)|
Show InChI InChI=1/C22H34N2O.ClH/c1-24(2)22(19-10-4-3-5-11-19)16-14-20(15-17-22)23-21(25)13-12-18-8-6-7-9-18;/h3-5,10-11,18,20H,6-9,12-17H2,1-2H3,(H,23,25);1H/t20-,22-;
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0.300n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins


ACS Med Chem Lett 5: 851-6 (2014)


Article DOI: 10.1021/ml500116x
BindingDB Entry DOI: 10.7270/Q28S4RPM
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50100983
PNG
(CHEMBL3326224)
Show SMILES Cl.CN(C)[C@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2ccccc12)c1ccccc1 |r,wU:4.2,wD:7.9,(22.71,-7.97,;18.3,-7.93,;16.96,-7.16,;16.96,-5.62,;15.63,-7.93,;14.86,-9.26,;13.32,-9.27,;12.55,-7.94,;13.32,-6.61,;14.86,-6.6,;11.79,-9.28,;10.25,-9.27,;9.47,-7.94,;10.25,-6.6,;11.79,-6.61,;12.26,-5.14,;11.03,-4.24,;10.87,-2.7,;9.47,-2.07,;8.21,-2.98,;8.37,-4.51,;9.77,-5.14,;16.43,-9.25,;15.68,-10.6,;16.48,-11.91,;18.02,-11.88,;18.76,-10.52,;17.96,-9.21,)|
Show InChI InChI=1/C24H28N2O.ClH/c1-26(2)23(18-8-4-3-5-9-18)13-15-24(16-14-23)22-20(12-17-27-24)19-10-6-7-11-21(19)25-22;/h3-11,25H,12-17H2,1-2H3;1H/t23-,24-;
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0.300n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins


ACS Med Chem Lett 5: 851-6 (2014)


Article DOI: 10.1021/ml500116x
BindingDB Entry DOI: 10.7270/Q28S4RPM
More data for this
Ligand-Target Pair
Opioid growth factor receptor-like protein 1


(Homo sapiens (Human))
BDBM177903
PNG
(US9120797, 1 | US9120797, 2 | US9120797, 3)
Show SMILES CN(C)C1(CCC2(CC1)OCCc1c2[nH]c2ccccc12)c1ccccc1 |(4.75,-.24,;3.27,.16,;2.87,1.65,;2.18,-.93,;1.41,-2.26,;-.13,-2.26,;-.9,-.93,;-.13,.4,;1.41,.4,;-1.67,-2.26,;-3.21,-2.26,;-3.98,-.93,;-3.21,.4,;-1.67,.4,;-1.2,1.87,;-2.44,2.77,;-2.6,4.3,;-4.01,4.93,;-5.26,4.03,;-5.1,2.49,;-3.69,1.87,;2.95,-2.26,;2.18,-3.6,;2.95,-4.93,;4.49,-4.93,;5.26,-3.6,;4.49,-2.26,)|
Show InChI InChI=1S/C24H28N2O/c1-26(2)23(18-8-4-3-5-9-18)13-15-24(16-14-23)22-20(12-17-27-24)19-10-6-7-11-21(19)25-22/h3-11,25H,12-17H2,1-2H3
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US Patent
0.300 -54.4n/an/an/an/an/a7.425



Gruenenthal GmbH

US Patent


Assay Description
The cyclohexane derivatives of the general formula I were investigated in a receptor binding assay with 3H-nociceptin/orphanin FQ with membranes from...


US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50316622
PNG
((S)-methyl 4-(2-(3,4-dichlorophenyl)acetyl)-3-((S)...)
Show SMILES COC(=O)N1CCN([C@@H](C1)[C@H](C)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C20H27Cl2N3O3/c1-14(23-7-3-4-8-23)18-13-24(20(27)28-2)9-10-25(18)19(26)12-15-5-6-16(21)17(22)11-15/h5-6,11,14,18H,3-4,7-10,12-13H2,1-2H3/t14-,18-/m0/s1
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0.310n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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0.310n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting


J Med Chem 53: 4212-22 (2010)


Article DOI: 10.1021/jm100182p
BindingDB Entry DOI: 10.7270/Q2PZ59RZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50316622
PNG
((S)-methyl 4-(2-(3,4-dichlorophenyl)acetyl)-3-((S)...)
Show SMILES COC(=O)N1CCN([C@@H](C1)[C@H](C)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C20H27Cl2N3O3/c1-14(23-7-3-4-8-23)18-13-24(20(27)28-2)9-10-25(18)19(26)12-15-5-6-16(21)17(22)11-15/h5-6,11,14,18H,3-4,7-10,12-13H2,1-2H3/t14-,18-/m0/s1
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0.310n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting


J Med Chem 53: 4212-22 (2010)


Article DOI: 10.1021/jm100182p
BindingDB Entry DOI: 10.7270/Q2PZ59RZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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0.340n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins...


J Med Chem 53: 4212-22 (2010)


Article DOI: 10.1021/jm100182p
BindingDB Entry DOI: 10.7270/Q2PZ59RZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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0.340n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM239934
PNG
(US9403767, 117)
Show SMILES CN(C)C1(CCC(CC1)(N(C)C(=O)c1cccc(F)c1)c1ccccc1)c1ccccc1 |(-6.07,4.12,;-5.44,2.71,;-3.93,3.03,;-5.44,1.17,;-6.26,-.13,;-5.53,-1.49,;-3.99,-1.55,;-3.18,-.24,;-3.9,1.12,;-3.99,-3.09,;-3.37,-4.49,;-5.33,-3.86,;-6.66,-3.09,;-5.33,-5.4,;-6.66,-6.17,;-6.66,-7.71,;-5.33,-8.48,;-3.99,-7.71,;-2.66,-8.48,;-3.99,-6.17,;-2.72,-2.41,;-1.33,-1.73,;-.06,-2.6,;-.16,-4.13,;-1.55,-4.81,;-2.82,-3.95,;-6.72,2.03,;-8.1,1.36,;-9.38,2.22,;-9.27,3.76,;-7.88,4.43,;-6.61,3.57,)|
Show InChI InChI=1S/C28H31FN2O/c1-30(2)27(23-12-6-4-7-13-23)17-19-28(20-18-27,24-14-8-5-9-15-24)31(3)26(32)22-11-10-16-25(29)21-22/h4-16,21H,17-20H2,1-3H3
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US Patent
0.350 -54.0n/an/an/an/an/an/a25



GRUENENTHAL GMBH

US Patent


Assay Description
The affinity to the human μ-opiate receptor was determined in a homogeneous preparation in microtiter plates. For this, dilution series of the res...


US Patent US9403767 (2016)


BindingDB Entry DOI: 10.7270/Q23R0RSJ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50101152
PNG
(CHEMBL3326232)
Show SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O.CN[C@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2ccccc12)c1ccccc1 |r,wU:15.13,wD:18.20,(20.04,-1.08,;21.36,-1.84,;22.69,-1.08,;21.36,-3.37,;20.04,-4.13,;18.72,-3.37,;20.8,-5.45,;22.32,-5.46,;23.08,-6.78,;23.09,-4.13,;19.28,-5.45,;20.04,-6.77,;17.75,-5.44,;8.07,-7.76,;9.17,-8.84,;8.78,-10.34,;8,-11.67,;6.47,-11.66,;5.71,-10.33,;6.47,-9,;8.01,-9.01,;4.8,-11.59,;3.25,-11.43,;2.63,-10.01,;3.53,-8.77,;5.08,-8.93,;5.71,-7.51,;4.56,-6.48,;4.56,-4.92,;3.22,-4.16,;1.88,-4.93,;1.88,-6.48,;3.22,-7.25,;10.31,-10.35,;11.08,-11.69,;12.62,-11.7,;13.4,-10.37,;12.62,-9.02,;11.08,-9.02,)|
Show InChI InChI=1/C23H26N2O.C6H8O7/c1-24-22(17-7-3-2-4-8-17)12-14-23(15-13-22)21-19(11-16-26-23)18-9-5-6-10-20(18)25-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-10,24-25H,11-16H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t22-,23-;
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0.360n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay


ACS Med Chem Lett 5: 857-62 (2014)


Article DOI: 10.1021/ml500117c
BindingDB Entry DOI: 10.7270/Q25140ZK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM177911
PNG
(US9120797, 10 | US9120797, 9)
Show SMILES CN(C)C1(CCC2(CC1)NCCc1c2[nH]c2ccccc12)c1ccccc1 |(4.75,-.24,;3.27,.16,;2.87,1.65,;2.18,-.93,;1.41,-2.26,;-.13,-2.26,;-.9,-.93,;-.13,.4,;1.41,.4,;-1.67,-2.26,;-3.21,-2.26,;-3.98,-.93,;-3.21,.4,;-1.67,.4,;-1.2,1.87,;-2.44,2.77,;-2.6,4.3,;-4.01,4.93,;-5.26,4.03,;-5.1,2.49,;-3.69,1.87,;2.95,-2.26,;2.18,-3.6,;2.95,-4.93,;4.49,-4.93,;5.26,-3.6,;4.49,-2.26,)|
Show InChI InChI=1S/C24H29N3/c1-27(2)24(18-8-4-3-5-9-18)15-13-23(14-16-24)22-20(12-17-25-23)19-10-6-7-11-21(19)26-22/h3-11,25-26H,12-17H2,1-2H3
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0.360 -53.9n/an/an/an/an/an/a25



Gruenenthal GmbH

US Patent


Assay Description
The receptor affinity for the human mu-opiate receptor was determined in a homogeneous batch in microtitre plates. For this, dilution series of the p...


US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
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0.360n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [(3)H]U69593 from mu opioid receptor


J Med Chem 53: 4212-22 (2010)


Article DOI: 10.1021/jm100182p
BindingDB Entry DOI: 10.7270/Q2PZ59RZ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50101099
PNG
(CHEMBL3326228)
Show SMILES Cl.CN(C)[C@]1(CC[C@@]2(CC1)NCCc1c2[nH]c2ccccc12)c1ccccc1 |r,wU:4.2,wD:7.9,(19.24,-9.37,;10.32,-12.36,;8.84,-12.77,;7.74,-11.68,;8.44,-14.27,;7.67,-15.59,;6.14,-15.59,;5.38,-14.26,;6.14,-12.93,;7.68,-12.94,;4.47,-15.52,;2.93,-15.35,;2.3,-13.94,;3.21,-12.69,;4.75,-12.85,;5.38,-11.44,;4.23,-10.41,;4.23,-8.85,;2.89,-8.09,;1.56,-8.86,;1.56,-10.41,;2.89,-11.18,;9.98,-14.28,;10.74,-15.62,;12.28,-15.63,;13.06,-14.29,;12.29,-12.95,;10.75,-12.95,)|
Show InChI InChI=1/C24H29N3.ClH/c1-27(2)24(18-8-4-3-5-9-18)15-13-23(14-16-24)22-20(12-17-25-23)19-10-6-7-11-21(19)26-22;/h3-11,25-26H,12-17H2,1-2H3;1H/t23-,24-;
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0.390n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay


ACS Med Chem Lett 5: 857-62 (2014)


Article DOI: 10.1021/ml500117c
BindingDB Entry DOI: 10.7270/Q25140ZK
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50101091
PNG
(CHEMBL3326223)
Show SMILES Cl.Cl.CN(C)[C@]1(CC[C@@H](CC1)NCCc1c[nH]c2ccc(F)cc12)c1ccccc1 |r,wU:5.2,wD:8.9,(50.15,-23.7,;44.1,-26.45,;47.35,-21.61,;46.01,-20.85,;46.01,-19.3,;44.68,-21.62,;43.91,-22.95,;42.37,-22.95,;41.6,-21.63,;42.36,-20.29,;43.9,-20.29,;40.06,-21.63,;39.26,-22.95,;37.72,-22.91,;36.92,-24.23,;37.52,-25.66,;36.35,-26.66,;35.03,-25.86,;33.57,-26.31,;32.44,-25.27,;32.79,-23.76,;31.66,-22.71,;34.26,-23.31,;35.38,-24.36,;45.47,-22.94,;44.73,-24.28,;45.53,-25.6,;47.07,-25.57,;47.81,-24.21,;47.01,-22.9,)|
Show InChI InChI=1/C24H30FN3.2ClH/c1-28(2)24(19-6-4-3-5-7-19)13-10-21(11-14-24)26-15-12-18-17-27-23-9-8-20(25)16-22(18)23;;/h3-9,16-17,21,26-27H,10-15H2,1-2H3;2*1H/t21-,24-;;
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0.400n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins


ACS Med Chem Lett 5: 851-6 (2014)


Article DOI: 10.1021/ml500116x
BindingDB Entry DOI: 10.7270/Q28S4RPM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM239911
PNG
(US9403767, 76 | US9403767, 77)
Show SMILES CN(CC1(C)CCC(CC1)(N(C)C)c1ccccc1)c1c[nH]c2ccccc12 |(2.68,2.55,;1.65,1.41,;.14,1.73,;-.33,3.19,;-1.28,1.98,;-1.51,4.18,;-1.24,5.7,;.2,6.23,;1.38,5.24,;1.11,3.72,;1.15,7.44,;2.68,7.22,;1.52,8.93,;-.27,7.69,;-1.78,8.01,;-2.26,9.48,;-1.23,10.62,;.28,10.3,;.76,8.83,;2.13,-.06,;1.22,-1.3,;2.13,-2.55,;3.59,-2.07,;4.92,-2.84,;6.26,-2.07,;6.26,-.53,;4.92,.24,;3.59,-.53,)|
Show InChI InChI=1S/C25H33N3/c1-24(19-28(4)23-18-26-22-13-9-8-12-21(22)23)14-16-25(17-15-24,27(2)3)20-10-6-5-7-11-20/h5-13,18,26H,14-17,19H2,1-4H3
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US Patent
0.400 -53.6n/an/an/an/an/an/a25



GRUENENTHAL GMBH

US Patent


Assay Description
The affinity to the human μ-opiate receptor was determined in a homogeneous preparation in microtiter plates. For this, dilution series of the res...


US Patent US9403767 (2016)


BindingDB Entry DOI: 10.7270/Q23R0RSJ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50101096
PNG
(CHEMBL3325961)
Show SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)[C@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2ccc(O)cc12)c1ccccc1 |r,wU:16.14,wD:19.21,(26.19,-30.17,;27.51,-30.93,;28.83,-30.17,;27.51,-32.46,;26.19,-33.22,;24.86,-32.46,;26.94,-34.54,;28.47,-34.55,;29.23,-35.87,;29.24,-33.23,;25.42,-34.54,;26.18,-35.86,;23.89,-34.53,;16.55,-35.59,;17.65,-36.68,;19.13,-36.27,;17.25,-38.18,;16.48,-39.51,;14.95,-39.5,;14.18,-38.17,;14.95,-36.84,;16.49,-36.85,;13.27,-39.43,;11.73,-39.27,;11.1,-37.85,;12.01,-36.6,;13.55,-36.76,;14.18,-35.35,;13.04,-34.31,;13.03,-32.76,;11.69,-31.99,;10.36,-32.76,;9.02,-31.99,;10.36,-34.31,;11.69,-35.08,;18.79,-38.19,;19.55,-39.53,;21.1,-39.54,;21.87,-38.2,;21.1,-36.86,;19.56,-36.86,)|
Show InChI InChI=1/C24H28N2O2.C6H8O7/c1-26(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(27)8-9-21(20)25-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,16,25,27H,10-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t23-,24-;
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0.400n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay


ACS Med Chem Lett 5: 857-62 (2014)


Article DOI: 10.1021/ml500117c
BindingDB Entry DOI: 10.7270/Q25140ZK
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50101088
PNG
(CHEMBL3326220)
Show SMILES Cl.CN(C)[C@]1(CC[C@@H](CC1)NC(=O)CCC1CCCC1)c1ccccc1 |r,wU:4.2,wD:7.9,(15.72,-29.86,;12.69,-28.26,;11.36,-27.5,;11.36,-25.96,;10.03,-28.27,;9.26,-29.6,;7.72,-29.6,;6.95,-28.28,;7.71,-26.95,;9.25,-26.94,;5.41,-28.28,;4.63,-26.95,;5.4,-25.61,;3.1,-26.95,;2.33,-25.61,;.79,-25.61,;-.11,-24.36,;-1.58,-24.83,;-1.58,-26.37,;-.12,-26.85,;10.82,-29.59,;10.08,-30.93,;10.87,-32.25,;12.41,-32.22,;13.16,-30.86,;12.36,-29.55,)|
Show InChI InChI=1/C22H34N2O.ClH/c1-24(2)22(19-10-4-3-5-11-19)16-14-20(15-17-22)23-21(25)13-12-18-8-6-7-9-18;/h3-5,10-11,18,20H,6-9,12-17H2,1-2H3,(H,23,25);1H/t20-,22-;
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0.5n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins


ACS Med Chem Lett 5: 851-6 (2014)


Article DOI: 10.1021/ml500116x
BindingDB Entry DOI: 10.7270/Q28S4RPM
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50100991
PNG
(CHEMBL3325879)
Show SMILES Cl.Cl.CN(C)[C@]1(CC[C@@H](CC1)NCCCc1ccccc1)c1ccccc1 |r,wU:5.2,wD:8.9,(20.29,-18.75,;12.97,-20.62,;17.61,-17.09,;16.27,-16.32,;16.27,-14.78,;14.94,-17.09,;14.17,-18.42,;12.63,-18.43,;11.86,-17.1,;12.62,-15.77,;14.17,-15.76,;10.32,-17.1,;9.56,-18.43,;8.02,-18.44,;7.26,-19.78,;5.72,-19.79,;4.95,-18.45,;3.41,-18.46,;2.64,-19.79,;3.42,-21.13,;4.96,-21.12,;15.74,-18.41,;14.99,-19.76,;15.79,-21.08,;17.33,-21.04,;18.07,-19.68,;17.27,-18.37,)|
Show InChI InChI=1/C23H32N2.2ClH/c1-25(2)23(21-13-7-4-8-14-21)17-15-22(16-18-23)24-19-9-12-20-10-5-3-6-11-20;;/h3-8,10-11,13-14,22,24H,9,12,15-19H2,1-2H3;2*1H/t22-,23-;;
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0.5n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins


ACS Med Chem Lett 5: 851-6 (2014)


Article DOI: 10.1021/ml500116x
BindingDB Entry DOI: 10.7270/Q28S4RPM
More data for this
Ligand-Target Pair
Opioid growth factor receptor-like protein 1


(Homo sapiens (Human))
BDBM177935
PNG
(US9120797, 33)
Show SMILES CC1Cc2c([nH]c3ccccc23)C2(CCC(CC2)(N(C)C)c2ccccc2)N1 |(-3.98,-3.6,;-3.21,-2.26,;-3.98,-.93,;-3.21,.4,;-1.67,.4,;-1.2,1.87,;-2.44,2.77,;-2.6,4.3,;-4.01,4.93,;-5.26,4.03,;-5.1,2.49,;-3.69,1.87,;-.9,-.93,;-.13,-2.26,;1.41,-2.26,;2.18,-.93,;1.41,.4,;-.13,.4,;3.27,.16,;4.75,-.24,;2.87,1.65,;2.95,-2.26,;2.18,-3.6,;2.95,-4.93,;4.49,-4.93,;5.26,-3.6,;4.49,-2.26,;-1.67,-2.26,)|
Show InChI InChI=1/C25H31N3/c1-18-17-21-20-11-7-8-12-22(20)26-23(21)24(27-18)13-15-25(16-14-24,28(2)3)19-9-5-4-6-10-19/h4-12,18,26-27H,13-17H2,1-3H3
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US Patent
0.5 -53.1n/an/an/an/an/a7.425



Gruenenthal GmbH

US Patent


Assay Description
The cyclohexane derivatives of the general formula I were investigated in a receptor binding assay with 3H-nociceptin/orphanin FQ with membranes from...


US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM177935
PNG
(US9120797, 33)
Show SMILES CC1Cc2c([nH]c3ccccc23)C2(CCC(CC2)(N(C)C)c2ccccc2)N1 |(-3.98,-3.6,;-3.21,-2.26,;-3.98,-.93,;-3.21,.4,;-1.67,.4,;-1.2,1.87,;-2.44,2.77,;-2.6,4.3,;-4.01,4.93,;-5.26,4.03,;-5.1,2.49,;-3.69,1.87,;-.9,-.93,;-.13,-2.26,;1.41,-2.26,;2.18,-.93,;1.41,.4,;-.13,.4,;3.27,.16,;4.75,-.24,;2.87,1.65,;2.95,-2.26,;2.18,-3.6,;2.95,-4.93,;4.49,-4.93,;5.26,-3.6,;4.49,-2.26,;-1.67,-2.26,)|
Show InChI InChI=1/C25H31N3/c1-18-17-21-20-11-7-8-12-22(20)26-23(21)24(27-18)13-15-25(16-14-24,28(2)3)19-9-5-4-6-10-19/h4-12,18,26-27H,13-17H2,1-3H3
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0.5 -53.1n/an/an/an/an/an/a25



Gruenenthal GmbH

US Patent


Assay Description
The receptor affinity for the human mu-opiate receptor was determined in a homogeneous batch in microtitre plates. For this, dilution series of the p...


US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM239921
PNG
(US9403767, 99)
Show SMILES CN(C)C1(CCC(CC1)(N(C)C(=O)c1cccc(c1)C(F)(F)F)c1ccccc1)c1ccccc1 |(-.18,-1.04,;1.33,-.77,;1.86,.68,;2.32,-1.95,;3.66,-2.72,;3.66,-4.26,;2.32,-5.03,;.99,-4.26,;.99,-2.72,;3.05,-6.39,;3.15,-7.93,;4.59,-6.44,;5.4,-5.14,;5.31,-7.8,;4.49,-9.11,;5.22,-10.47,;6.75,-10.52,;7.57,-9.22,;6.85,-7.86,;9.11,-9.27,;10.65,-9.32,;9.16,-7.73,;9.06,-10.81,;1.6,-6.39,;2.42,-7.7,;1.69,-9.06,;.15,-9.11,;-.66,-7.8,;.06,-6.44,;3.31,-.77,;2.79,.68,;3.78,1.86,;5.29,1.59,;5.82,.14,;4.83,-1.04,)|
Show InChI InChI=1S/C29H31F3N2O/c1-33(2)27(23-12-6-4-7-13-23)17-19-28(20-18-27,24-14-8-5-9-15-24)34(3)26(35)22-11-10-16-25(21-22)29(30,31)32/h4-16,21H,17-20H2,1-3H3
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US Patent
0.540n/an/an/an/an/an/a7.4n/a



GRUENENTHAL GMBH

US Patent


Assay Description
The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...


US Patent US9403767 (2016)


BindingDB Entry DOI: 10.7270/Q23R0RSJ
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50101306
PNG
(CHEMBL3326229)
Show SMILES Cl.CN(C)[C@]1(CC[C@@]2(CC1)N(C)CCc1c2[nH]c2ccccc12)c1ccccc1 |r,wU:4.2,wD:7.9,(35,-11.75,;25.44,-13.91,;23.96,-14.32,;22.86,-13.23,;23.56,-15.82,;22.79,-17.14,;21.26,-17.14,;20.5,-15.8,;21.26,-14.48,;22.8,-14.49,;19.59,-17.06,;20.22,-18.47,;18.05,-16.9,;17.42,-15.49,;18.33,-14.24,;19.87,-14.4,;20.5,-12.99,;19.35,-11.95,;19.35,-10.4,;18.01,-9.64,;16.68,-10.41,;16.68,-11.95,;18.01,-12.72,;25.1,-15.82,;25.86,-17.16,;27.4,-17.17,;28.18,-15.84,;27.4,-14.5,;25.87,-14.5,)|
Show InChI InChI=1/C25H31N3.ClH/c1-27(2)24(19-9-5-4-6-10-19)14-16-25(17-15-24)23-21(13-18-28(25)3)20-11-7-8-12-22(20)26-23;/h4-12,26H,13-18H2,1-3H3;1H/t24-,25-;
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0.550n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay


ACS Med Chem Lett 5: 857-62 (2014)


Article DOI: 10.1021/ml500117c
BindingDB Entry DOI: 10.7270/Q25140ZK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM177955
PNG
(US9120797, 53)
Show SMILES CN(C)C1(Cc2ccccc2)CCC2(CC1)NCCc1c2[nH]c2ccccc12 |(3.6,-.91,;2.11,-.51,;1.71,.98,;1.02,-1.6,;1.79,-2.93,;3.33,-2.93,;4.1,-4.26,;5.64,-4.26,;6.41,-2.93,;5.64,-1.6,;4.1,-1.6,;.25,-2.93,;-1.29,-2.93,;-2.06,-1.6,;-1.29,-.26,;.25,-.26,;-2.83,-2.93,;-4.37,-2.93,;-5.14,-1.6,;-4.37,-.26,;-2.83,-.26,;-2.35,1.2,;-3.6,2.11,;-3.76,3.64,;-5.17,4.26,;-6.41,3.36,;-6.25,1.83,;-4.84,1.2,)|
Show InChI InChI=1S/C25H31N3/c1-28(2)24(18-19-8-4-3-5-9-19)13-15-25(16-14-24)23-21(12-17-26-25)20-10-6-7-11-22(20)27-23/h3-11,26-27H,12-18H2,1-2H3
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0.600 -52.6n/an/an/an/an/an/a25



Gruenenthal GmbH

US Patent


Assay Description
The receptor affinity for the human mu-opiate receptor was determined in a homogeneous batch in microtitre plates. For this, dilution series of the p...


US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM177903
PNG
(US9120797, 1 | US9120797, 2 | US9120797, 3)
Show SMILES CN(C)C1(CCC2(CC1)OCCc1c2[nH]c2ccccc12)c1ccccc1 |(4.75,-.24,;3.27,.16,;2.87,1.65,;2.18,-.93,;1.41,-2.26,;-.13,-2.26,;-.9,-.93,;-.13,.4,;1.41,.4,;-1.67,-2.26,;-3.21,-2.26,;-3.98,-.93,;-3.21,.4,;-1.67,.4,;-1.2,1.87,;-2.44,2.77,;-2.6,4.3,;-4.01,4.93,;-5.26,4.03,;-5.1,2.49,;-3.69,1.87,;2.95,-2.26,;2.18,-3.6,;2.95,-4.93,;4.49,-4.93,;5.26,-3.6,;4.49,-2.26,)|
Show InChI InChI=1S/C24H28N2O/c1-26(2)23(18-8-4-3-5-9-18)13-15-24(16-14-23)22-20(12-17-27-24)19-10-6-7-11-21(19)25-22/h3-11,25H,12-17H2,1-2H3
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0.600 -52.6n/an/an/an/an/an/a25



Gruenenthal GmbH

US Patent


Assay Description
The receptor affinity for the human mu-opiate receptor was determined in a homogeneous batch in microtitre plates. For this, dilution series of the p...


US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50100983
PNG
(CHEMBL3326224)
Show SMILES Cl.CN(C)[C@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2ccccc12)c1ccccc1 |r,wU:4.2,wD:7.9,(22.71,-7.97,;18.3,-7.93,;16.96,-7.16,;16.96,-5.62,;15.63,-7.93,;14.86,-9.26,;13.32,-9.27,;12.55,-7.94,;13.32,-6.61,;14.86,-6.6,;11.79,-9.28,;10.25,-9.27,;9.47,-7.94,;10.25,-6.6,;11.79,-6.61,;12.26,-5.14,;11.03,-4.24,;10.87,-2.7,;9.47,-2.07,;8.21,-2.98,;8.37,-4.51,;9.77,-5.14,;16.43,-9.25,;15.68,-10.6,;16.48,-11.91,;18.02,-11.88,;18.76,-10.52,;17.96,-9.21,)|
Show InChI InChI=1/C24H28N2O.ClH/c1-26(2)23(18-8-4-3-5-9-18)13-15-24(16-14-23)22-20(12-17-27-24)19-10-6-7-11-21(19)25-22;/h3-11,25H,12-17H2,1-2H3;1H/t23-,24-;
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0.600n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins


ACS Med Chem Lett 5: 851-6 (2014)


Article DOI: 10.1021/ml500116x
BindingDB Entry DOI: 10.7270/Q28S4RPM
More data for this
Ligand-Target Pair
Opioid growth factor receptor-like protein 1


(Homo sapiens (Human))
BDBM177903
PNG
(US9120797, 1 | US9120797, 2 | US9120797, 3)
Show SMILES CN(C)C1(CCC2(CC1)OCCc1c2[nH]c2ccccc12)c1ccccc1 |(4.75,-.24,;3.27,.16,;2.87,1.65,;2.18,-.93,;1.41,-2.26,;-.13,-2.26,;-.9,-.93,;-.13,.4,;1.41,.4,;-1.67,-2.26,;-3.21,-2.26,;-3.98,-.93,;-3.21,.4,;-1.67,.4,;-1.2,1.87,;-2.44,2.77,;-2.6,4.3,;-4.01,4.93,;-5.26,4.03,;-5.1,2.49,;-3.69,1.87,;2.95,-2.26,;2.18,-3.6,;2.95,-4.93,;4.49,-4.93,;5.26,-3.6,;4.49,-2.26,)|
Show InChI InChI=1S/C24H28N2O/c1-26(2)23(18-8-4-3-5-9-18)13-15-24(16-14-23)22-20(12-17-27-24)19-10-6-7-11-21(19)25-22/h3-11,25H,12-17H2,1-2H3
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0.600 -52.6n/an/an/an/an/a7.425



Gruenenthal GmbH

US Patent


Assay Description
The cyclohexane derivatives of the general formula I were investigated in a receptor binding assay with 3H-nociceptin/orphanin FQ with membranes from...


US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM239925
PNG
(US9403767, 104 | US9403767, 105)
Show SMILES COc1ccc(cc1)C(=O)N(C)C1(CCC(CC1)(N(C)C)c1ccccc1)c1ccccc1 |(6.66,-13.19,;7.48,-11.88,;6.75,-10.52,;7.57,-9.22,;6.85,-7.86,;5.31,-7.8,;4.49,-9.11,;5.22,-10.47,;4.59,-6.44,;5.4,-5.14,;3.05,-6.39,;3.15,-7.93,;2.32,-5.03,;3.66,-4.26,;3.66,-2.72,;2.32,-1.95,;.99,-2.72,;.99,-4.26,;1.33,-.77,;-.18,-1.04,;1.86,.68,;3.31,-.77,;2.79,.68,;3.78,1.86,;5.29,1.59,;5.82,.14,;4.83,-1.04,;1.6,-6.39,;2.42,-7.7,;1.69,-9.06,;.15,-9.11,;-.66,-7.8,;.06,-6.44,)|
Show InChI InChI=1S/C29H34N2O2/c1-30(2)28(24-11-7-5-8-12-24)19-21-29(22-20-28,25-13-9-6-10-14-25)31(3)27(32)23-15-17-26(33-4)18-16-23/h5-18H,19-22H2,1-4H3
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0.650n/an/an/an/an/an/a7.4n/a



GRUENENTHAL GMBH

US Patent


Assay Description
The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...


US Patent US9403767 (2016)


BindingDB Entry DOI: 10.7270/Q23R0RSJ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50101095
PNG
(CHEMBL3325957)
Show SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)[C@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2ccc(F)cc12)c1ccccc1 |r,wU:16.14,wD:19.21,(30.28,-8.84,;31.61,-9.6,;32.93,-8.84,;31.61,-11.13,;30.28,-11.9,;28.96,-11.13,;31.04,-13.22,;32.57,-13.22,;33.33,-14.55,;33.34,-11.9,;29.52,-13.21,;30.28,-14.54,;27.99,-13.21,;23.02,-15.74,;21.53,-16.15,;20.43,-15.06,;21.14,-17.65,;20.36,-18.98,;18.83,-18.97,;18.07,-17.64,;18.83,-16.31,;20.37,-16.32,;17.16,-18.9,;15.61,-18.74,;14.99,-17.32,;15.89,-16.07,;17.44,-16.24,;18.07,-14.82,;16.92,-13.78,;16.92,-12.23,;15.58,-11.46,;14.24,-12.24,;12.91,-11.46,;14.24,-13.78,;15.58,-14.55,;22.67,-17.66,;23.44,-19,;24.98,-19.01,;25.76,-17.68,;24.99,-16.33,;23.45,-16.33,)|
Show InChI InChI=1/C24H27FN2O.C6H8O7/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,16,26H,10-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t23-,24-;
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0.700n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay


ACS Med Chem Lett 5: 857-62 (2014)


Article DOI: 10.1021/ml500117c
BindingDB Entry DOI: 10.7270/Q25140ZK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM177936
PNG
(US9120797, 34)
Show SMILES CN(C)C1(CCC2(CC1)NCCc1c2[nH]c2ccc(F)cc12)c1ccccc1 |(5.5,-.24,;4.01,.16,;3.61,1.65,;2.92,-.93,;2.15,-2.26,;.61,-2.26,;-.16,-.93,;.61,.4,;2.15,.4,;-.93,-2.26,;-2.47,-2.26,;-3.24,-.93,;-2.47,.4,;-.93,.4,;-.45,1.87,;-1.7,2.77,;-1.86,4.3,;-3.27,4.93,;-4.51,4.03,;-6,4.42,;-4.35,2.49,;-2.95,1.87,;3.69,-2.26,;2.92,-3.6,;3.69,-4.93,;5.23,-4.93,;6,-3.6,;5.23,-2.26,)|
Show InChI InChI=1S/C24H28FN3/c1-28(2)24(17-6-4-3-5-7-17)13-11-23(12-14-24)22-19(10-15-26-23)20-16-18(25)8-9-21(20)27-22/h3-9,16,26-27H,10-15H2,1-2H3
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0.700 -52.3n/an/an/an/an/an/a25



Gruenenthal GmbH

US Patent


Assay Description
The receptor affinity for the human mu-opiate receptor was determined in a homogeneous batch in microtitre plates. For this, dilution series of the p...


US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50100993
PNG
(CHEMBL3325881)
Show SMILES Cl.CN(C)[C@]1(CC[C@@H](CC1)NC(=O)NCCCc1ccccc1)c1ccccc1 |r,wU:4.2,wD:7.9,(11.38,-21.45,;17.64,-17.11,;16.3,-16.34,;16.3,-14.8,;14.96,-17.12,;14.2,-18.45,;12.65,-18.46,;11.88,-17.13,;12.65,-15.79,;14.19,-15.79,;10.33,-17.13,;9.57,-18.46,;10.36,-19.8,;8.03,-18.48,;7.27,-19.82,;5.73,-19.82,;4.97,-21.15,;3.43,-21.17,;2.65,-19.84,;1.11,-19.85,;.35,-21.19,;1.14,-22.52,;2.67,-22.5,;15.76,-18.44,;15.02,-19.79,;15.81,-21.11,;17.36,-21.08,;18.1,-19.72,;17.3,-18.4,)|
Show InChI InChI=1/C24H33N3O.ClH/c1-27(2)24(21-13-7-4-8-14-21)17-15-22(16-18-24)26-23(28)25-19-9-12-20-10-5-3-6-11-20;/h3-8,10-11,13-14,22H,9,12,15-19H2,1-2H3,(H2,25,26,28);1H/t22-,24-;
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0.700n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins


ACS Med Chem Lett 5: 851-6 (2014)


Article DOI: 10.1021/ml500116x
BindingDB Entry DOI: 10.7270/Q28S4RPM
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM239911
PNG
(US9403767, 76 | US9403767, 77)
Show SMILES CN(CC1(C)CCC(CC1)(N(C)C)c1ccccc1)c1c[nH]c2ccccc12 |(2.68,2.55,;1.65,1.41,;.14,1.73,;-.33,3.19,;-1.28,1.98,;-1.51,4.18,;-1.24,5.7,;.2,6.23,;1.38,5.24,;1.11,3.72,;1.15,7.44,;2.68,7.22,;1.52,8.93,;-.27,7.69,;-1.78,8.01,;-2.26,9.48,;-1.23,10.62,;.28,10.3,;.76,8.83,;2.13,-.06,;1.22,-1.3,;2.13,-2.55,;3.59,-2.07,;4.92,-2.84,;6.26,-2.07,;6.26,-.53,;4.92,.24,;3.59,-.53,)|
Show InChI InChI=1S/C25H33N3/c1-24(19-28(4)23-18-26-22-13-9-8-12-21(22)23)14-16-25(17-15-24,27(2)3)20-10-6-5-7-11-20/h5-13,18,26H,14-17,19H2,1-4H3
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0.710n/an/an/an/an/an/a7.4n/a



GRUENENTHAL GMBH

US Patent


Assay Description
The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...


US Patent US9403767 (2016)


BindingDB Entry DOI: 10.7270/Q23R0RSJ
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM239914
PNG
(US9403767, 85)
Show SMILES CN(C)C1(CCC(CC1)(N(C)Cc1cccnc1)c1ccccc1)c1ccccc1 |(-6.47,7.63,;-4.93,7.57,;-5.04,9.11,;-4.21,6.21,;-2.87,5.44,;-2.87,3.9,;-4.21,3.13,;-5.54,3.9,;-5.54,5.44,;-4.93,1.77,;-5.04,.24,;-6.47,1.72,;-7.19,.36,;-6.38,-.95,;-7.1,-2.31,;-8.64,-2.36,;-9.45,-1.05,;-8.73,.31,;-3.48,1.77,;-1.94,1.72,;-1.22,.36,;-2.04,-.95,;-3.58,-.89,;-4.3,.47,;-3.48,7.57,;-4.3,8.88,;-3.58,10.24,;-2.04,10.29,;-1.22,8.99,;-1.94,7.63,)|
Show InChI InChI=1S/C27H33N3/c1-29(2)26(24-12-6-4-7-13-24)16-18-27(19-17-26,25-14-8-5-9-15-25)30(3)22-23-11-10-20-28-21-23/h4-15,20-21H,16-19,22H2,1-3H3
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US Patent
0.810n/an/an/an/an/an/a7.4n/a



GRUENENTHAL GMBH

US Patent


Assay Description
The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...


US Patent US9403767 (2016)


BindingDB Entry DOI: 10.7270/Q23R0RSJ
More data for this
Ligand-Target Pair
Opioid growth factor receptor-like protein 1


(Homo sapiens (Human))
BDBM177948
PNG
(US9120797, 46)
Show SMILES COC(=O)C1Cc2c([nH]c3ccccc23)C2(CCC(CC2)(N(C)C)c2ccccc2)N1 |(-5.78,-4.93,;-5,-3.6,;-3.47,-3.6,;-2.69,-4.93,;-2.69,-2.26,;-3.47,-.93,;-2.69,.4,;-1.15,.4,;-.68,1.87,;-1.93,2.77,;-2.09,4.3,;-3.49,4.93,;-4.74,4.03,;-4.58,2.49,;-3.17,1.87,;-.38,-.93,;.38,-2.26,;1.93,-2.26,;2.69,-.93,;1.93,.4,;.38,.4,;3.78,.16,;5.27,-.24,;3.39,1.65,;3.47,-2.26,;2.69,-3.6,;3.47,-4.93,;5,-4.93,;5.78,-3.6,;5,-2.26,;-1.15,-2.26,)|
Show InChI InChI=1/C26H31N3O2/c1-29(2)26(18-9-5-4-6-10-18)15-13-25(14-16-26)23-20(17-22(28-25)24(30)31-3)19-11-7-8-12-21(19)27-23/h4-12,22,27-28H,13-17H2,1-3H3
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0.900 -51.6n/an/an/an/an/a7.425



Gruenenthal GmbH

US Patent


Assay Description
The cyclohexane derivatives of the general formula I were investigated in a receptor binding assay with 3H-nociceptin/orphanin FQ with membranes from...


US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50101095
PNG
(CHEMBL3325957)
Show SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)[C@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2ccc(F)cc12)c1ccccc1 |r,wU:16.14,wD:19.21,(30.28,-8.84,;31.61,-9.6,;32.93,-8.84,;31.61,-11.13,;30.28,-11.9,;28.96,-11.13,;31.04,-13.22,;32.57,-13.22,;33.33,-14.55,;33.34,-11.9,;29.52,-13.21,;30.28,-14.54,;27.99,-13.21,;23.02,-15.74,;21.53,-16.15,;20.43,-15.06,;21.14,-17.65,;20.36,-18.98,;18.83,-18.97,;18.07,-17.64,;18.83,-16.31,;20.37,-16.32,;17.16,-18.9,;15.61,-18.74,;14.99,-17.32,;15.89,-16.07,;17.44,-16.24,;18.07,-14.82,;16.92,-13.78,;16.92,-12.23,;15.58,-11.46,;14.24,-12.24,;12.91,-11.46,;14.24,-13.78,;15.58,-14.55,;22.67,-17.66,;23.44,-19,;24.98,-19.01,;25.76,-17.68,;24.99,-16.33,;23.45,-16.33,)|
Show InChI InChI=1/C24H27FN2O.C6H8O7/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,16,26H,10-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t23-,24-;
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0.900n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay


ACS Med Chem Lett 5: 857-62 (2014)


Article DOI: 10.1021/ml500117c
BindingDB Entry DOI: 10.7270/Q25140ZK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50381677
PNG
(CHEMBL1256748 | U-69593)
Show SMILES CN([C@H]1C[C@@]2(CCCO2)CC[C@@H]1N1CCCC1)C(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)20-17-22(11-7-15-26-22)12-10-19(20)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22+/m0/s1
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0.970n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50381677
PNG
(CHEMBL1256748 | U-69593)
Show SMILES CN([C@H]1C[C@@]2(CCCO2)CC[C@@H]1N1CCCC1)C(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)20-17-22(11-7-15-26-22)12-10-19(20)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22+/m0/s1
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0.970n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting


J Med Chem 53: 4212-22 (2010)


Article DOI: 10.1021/jm100182p
BindingDB Entry DOI: 10.7270/Q2PZ59RZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50316615
PNG
((+)-Methyl(1S,2R,5R)-8-[2-(3,4-Dichlorophenyl)acet...)
Show SMILES COC(=O)N1C[C@H]2[C@@H](CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |r,TLB:2:4:12.11:9.8.7,THB:24:7:12.11:4.5|
Show InChI InChI=1S/C21H27Cl2N3O3/c1-29-21(28)25-13-19-18(24-8-2-3-9-24)7-5-15(25)12-26(19)20(27)11-14-4-6-16(22)17(23)10-14/h4,6,10,15,18-19H,2-3,5,7-9,11-13H2,1H3/t15-,18-,19+/m1/s1
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1n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting


J Med Chem 53: 4212-22 (2010)


Article DOI: 10.1021/jm100182p
BindingDB Entry DOI: 10.7270/Q2PZ59RZ
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50101096
PNG
(CHEMBL3325961)
Show SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)[C@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2ccc(O)cc12)c1ccccc1 |r,wU:16.14,wD:19.21,(26.19,-30.17,;27.51,-30.93,;28.83,-30.17,;27.51,-32.46,;26.19,-33.22,;24.86,-32.46,;26.94,-34.54,;28.47,-34.55,;29.23,-35.87,;29.24,-33.23,;25.42,-34.54,;26.18,-35.86,;23.89,-34.53,;16.55,-35.59,;17.65,-36.68,;19.13,-36.27,;17.25,-38.18,;16.48,-39.51,;14.95,-39.5,;14.18,-38.17,;14.95,-36.84,;16.49,-36.85,;13.27,-39.43,;11.73,-39.27,;11.1,-37.85,;12.01,-36.6,;13.55,-36.76,;14.18,-35.35,;13.04,-34.31,;13.03,-32.76,;11.69,-31.99,;10.36,-32.76,;9.02,-31.99,;10.36,-34.31,;11.69,-35.08,;18.79,-38.19,;19.55,-39.53,;21.1,-39.54,;21.87,-38.2,;21.1,-36.86,;19.56,-36.86,)|
Show InChI InChI=1/C24H28N2O2.C6H8O7/c1-26(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(27)8-9-21(20)25-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,16,25,27H,10-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t23-,24-;
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1n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay


ACS Med Chem Lett 5: 857-62 (2014)


Article DOI: 10.1021/ml500117c
BindingDB Entry DOI: 10.7270/Q25140ZK
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50101152
PNG
(CHEMBL3326232)
Show SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O.CN[C@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2ccccc12)c1ccccc1 |r,wU:15.13,wD:18.20,(20.04,-1.08,;21.36,-1.84,;22.69,-1.08,;21.36,-3.37,;20.04,-4.13,;18.72,-3.37,;20.8,-5.45,;22.32,-5.46,;23.08,-6.78,;23.09,-4.13,;19.28,-5.45,;20.04,-6.77,;17.75,-5.44,;8.07,-7.76,;9.17,-8.84,;8.78,-10.34,;8,-11.67,;6.47,-11.66,;5.71,-10.33,;6.47,-9,;8.01,-9.01,;4.8,-11.59,;3.25,-11.43,;2.63,-10.01,;3.53,-8.77,;5.08,-8.93,;5.71,-7.51,;4.56,-6.48,;4.56,-4.92,;3.22,-4.16,;1.88,-4.93,;1.88,-6.48,;3.22,-7.25,;10.31,-10.35,;11.08,-11.69,;12.62,-11.7,;13.4,-10.37,;12.62,-9.02,;11.08,-9.02,)|
Show InChI InChI=1/C23H26N2O.C6H8O7/c1-24-22(17-7-3-2-4-8-17)12-14-23(15-13-22)21-19(11-16-26-23)18-9-5-6-10-20(18)25-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-10,24-25H,11-16H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t22-,23-;
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1.10n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay


ACS Med Chem Lett 5: 857-62 (2014)


Article DOI: 10.1021/ml500117c
BindingDB Entry DOI: 10.7270/Q25140ZK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50101100
PNG
(CHEMBL3325962)
Show SMILES Cl.COc1ccc2[nH]c3c(CCO[C@]33CC[C@@](CC3)(N(C)C)c3ccccc3)c2c1 |r,wU:16.19,wD:13.11,(39.43,-34.33,;20.7,-31.14,;20.7,-32.68,;22.04,-33.45,;23.37,-32.68,;24.7,-33.45,;24.71,-35,;25.86,-36.04,;25.22,-37.45,;23.68,-37.28,;22.78,-38.53,;23.4,-39.95,;24.95,-40.11,;25.85,-38.85,;26.62,-40.18,;28.14,-40.18,;28.92,-38.86,;28.16,-37.53,;26.62,-37.52,;29.31,-37.36,;28.22,-36.28,;30.8,-36.95,;30.45,-38.87,;31.22,-40.21,;32.76,-40.22,;33.53,-38.88,;32.76,-37.54,;31.22,-37.54,;23.37,-35.77,;22.04,-35,)|
Show InChI InChI=1/C25H30N2O2.ClH/c1-27(2)24(18-7-5-4-6-8-18)12-14-25(15-13-24)23-20(11-16-29-25)21-17-19(28-3)9-10-22(21)26-23;/h4-10,17,26H,11-16H2,1-3H3;1H/t24-,25-;
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1.10n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay


ACS Med Chem Lett 5: 857-62 (2014)


Article DOI: 10.1021/ml500117c
BindingDB Entry DOI: 10.7270/Q25140ZK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM177947
PNG
(US9120797, 45)
Show SMILES CN(C)C1(CCC2(CC1)OCCc1c2[nH]c2ccc(O)cc12)c1ccccc1 |(5.5,-.24,;4.01,.16,;3.61,1.65,;2.92,-.93,;2.15,-2.26,;.61,-2.26,;-.16,-.93,;.61,.4,;2.15,.4,;-.93,-2.26,;-2.47,-2.26,;-3.24,-.93,;-2.47,.4,;-.93,.4,;-.45,1.87,;-1.7,2.77,;-1.86,4.3,;-3.27,4.93,;-4.51,4.03,;-6,4.42,;-4.35,2.49,;-2.95,1.87,;3.69,-2.26,;2.92,-3.6,;3.69,-4.93,;5.23,-4.93,;6,-3.6,;5.23,-2.26,)|
Show InChI InChI=1S/C24H28N2O2/c1-26(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(27)8-9-21(20)25-22/h3-9,16,25,27H,10-15H2,1-2H3
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1.10 -51.1n/an/an/an/an/an/a25



Gruenenthal GmbH

US Patent


Assay Description
The receptor affinity for the human mu-opiate receptor was determined in a homogeneous batch in microtitre plates. For this, dilution series of the p...


US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Opioid growth factor receptor-like protein 1


(Homo sapiens (Human))
BDBM177955
PNG
(US9120797, 53)
Show SMILES CN(C)C1(Cc2ccccc2)CCC2(CC1)NCCc1c2[nH]c2ccccc12 |(3.6,-.91,;2.11,-.51,;1.71,.98,;1.02,-1.6,;1.79,-2.93,;3.33,-2.93,;4.1,-4.26,;5.64,-4.26,;6.41,-2.93,;5.64,-1.6,;4.1,-1.6,;.25,-2.93,;-1.29,-2.93,;-2.06,-1.6,;-1.29,-.26,;.25,-.26,;-2.83,-2.93,;-4.37,-2.93,;-5.14,-1.6,;-4.37,-.26,;-2.83,-.26,;-2.35,1.2,;-3.6,2.11,;-3.76,3.64,;-5.17,4.26,;-6.41,3.36,;-6.25,1.83,;-4.84,1.2,)|
Show InChI InChI=1S/C25H31N3/c1-28(2)24(18-19-8-4-3-5-9-19)13-15-25(16-14-24)23-21(12-17-26-25)20-10-6-7-11-22(20)27-23/h3-11,26-27H,12-18H2,1-2H3
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1.10 -51.1n/an/an/an/an/a7.425



Gruenenthal GmbH

US Patent


Assay Description
The cyclohexane derivatives of the general formula I were investigated in a receptor binding assay with 3H-nociceptin/orphanin FQ with membranes from...


US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Opioid growth factor receptor-like protein 1


(Homo sapiens (Human))
BDBM177934
PNG
(US9120797, 32)
Show SMILES CN(C)C1(CCC2(CC1)N(CCc1c2[nH]c2cc(F)ccc12)C(C)=O)c1ccccc1 |(4.75,-.98,;3.27,-.59,;2.87,.9,;2.18,-1.67,;1.41,-3.01,;-.13,-3.01,;-.9,-1.67,;-.13,-.34,;1.41,-.34,;-1.67,-3.01,;-3.21,-3.01,;-3.98,-1.67,;-3.21,-.34,;-1.67,-.34,;-1.2,1.12,;-2.44,2.03,;-2.6,3.56,;-4.01,4.19,;-4.41,5.68,;-5.26,3.28,;-5.1,1.75,;-3.69,1.12,;-.9,-4.34,;-1.67,-5.68,;.64,-4.34,;2.95,-3.01,;2.18,-4.34,;2.95,-5.68,;4.49,-5.68,;5.26,-4.34,;4.49,-3.01,)|
Show InChI InChI=1S/C26H30FN3O/c1-18(31)30-16-11-22-21-10-9-20(27)17-23(21)28-24(22)26(30)14-12-25(13-15-26,29(2)3)19-7-5-4-6-8-19/h4-10,17,28H,11-16H2,1-3H3
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1.10 -51.1n/an/an/an/an/a7.425



Gruenenthal GmbH

US Patent


Assay Description
The cyclohexane derivatives of the general formula I were investigated in a receptor binding assay with 3H-nociceptin/orphanin FQ with membranes from...


US Patent US9120797 (2015)


BindingDB Entry DOI: 10.7270/Q2X065T3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM239867
PNG
(US9403767, 20 | US9403767, 21)
Show SMILES CN(C)C1(CCC(CO)(CCCCc2ccccc2)CC1)c1ccccc1 |(-9.74,-7.83,;-8.41,-8.6,;-9.31,-9.84,;-7.07,-7.83,;-5.53,-7.88,;-4.72,-6.58,;-5.44,-5.22,;-5.33,-3.68,;-6.61,-2.82,;-4.11,-4.45,;-2.77,-5.22,;-1.44,-4.45,;-.11,-5.22,;1.23,-4.45,;1.23,-2.91,;2.56,-2.14,;3.9,-2.91,;3.9,-4.45,;2.56,-5.22,;-6.98,-5.16,;-7.8,-6.47,;-7.18,-9.36,;-5.9,-10.22,;-6.01,-11.76,;-7.39,-12.44,;-8.67,-11.58,;-8.56,-10.04,)|
Show InChI InChI=1S/C25H35NO/c1-26(2)25(23-14-7-4-8-15-23)19-17-24(21-27,18-20-25)16-10-9-13-22-11-5-3-6-12-22/h3-8,11-12,14-15,27H,9-10,13,16-21H2,1-2H3
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US Patent
1.10 -51.1n/an/an/an/an/an/a25



GRUENENTHAL GMBH

US Patent


Assay Description
The affinity to the human μ-opiate receptor was determined in a homogeneous preparation in microtiter plates. For this, dilution series of the res...


US Patent US9403767 (2016)


BindingDB Entry DOI: 10.7270/Q23R0RSJ
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Ligand-Target Pair
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