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PubMed code 26878436

Compile data set for download or QSAR
Found 31 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
Nociceptin receptor


(Homo sapiens (Human))		BDBM50533341
PNG
(CHEMBL4544227)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)[C@H]2Cc3cccc4cccc2c34)c1=O |r|
Show InChI InChI=1S/C27H28N4O2/c1-28-25(32)17-30-22-10-2-3-11-23(22)31(27(30)33)20-12-14-29(15-13-20)24-16-19-8-4-6-18-7-5-9-21(24)26(18)19/h2-11,20,24H,12-17H2,1H3,(H,28,32)/t24-/m0/s1
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 0.210n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin/orphanin FQ from recombinant human nociceptin opioid receptor expressed in HEK293 cell membranes after 60 mins

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50400870
PNG
(CHEMBL559569 | SB-612111)
Show SMILES Cc1cccc2C(O)CC(CN3CCC(CC3)c3c(Cl)cccc3Cl)CCc12
Show InChI InChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3
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 0.330n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from recombinant human nociceptin opioid receptor expressed in CHO cell membranes after 60 mins by scintillation count...

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nociceptin receptor


(Homo sapiens (Human))		BDBM50533343
PNG
(CHEMBL4474536)
Show SMILES NCc1ccccc1C1(O)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl |TLB:9:8:16:12.13,THB:7:8:16:12.13|
Show InChI InChI=1S/C27H28Cl2N2O/c28-24-11-5-2-8-21(24)26(22-9-3-6-12-25(22)29)31-19-13-14-20(31)16-27(32,15-19)23-10-4-1-7-18(23)17-30/h1-12,19-20,26,32H,13-17,30H2
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 0.380n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin/orphanin FQ from human nociceptin opioid receptor expressed in CHO cell membranes after 1 hr by microplate sc...

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM21844
PNG
(8-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-y...)
Show SMILES [H][C@@]12CCCc3cccc([C@@H](CC1)N1CCC4(CC1)N(CNC4=O)c1ccccc1)c23 |r|
Show InChI InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m1/s1
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 0.390n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity to human nociceptin opioid receptor

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50533339
PNG
(CHEMBL1907858)
Show SMILES [H][C@@]1(Cc2cccc3cccc1c23)N1CCC2(CC1)N(CNC2=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H25N3O/c29-24-25(28(17-26-24)20-9-2-1-3-10-20)12-14-27(15-13-25)22-16-19-8-4-6-18-7-5-11-21(22)23(18)19/h1-11,22H,12-17H2,(H,26,29)/t22-/m0/s1
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 0.520n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]-orphanin FQ from human nociceptin opioid receptor expressed in HEK293 cell membranes

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50533342
PNG
(Cebranopadol | GRT-6005 | GRT6005)
Show SMILES CN(C)[C@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2ccc(F)cc12)c1ccccc1 |r,wU:3.2,wD:6.9,(22.98,-15.72,;21.49,-16.12,;20.4,-15.04,;21.1,-17.62,;20.33,-18.95,;18.8,-18.94,;18.04,-17.61,;18.8,-16.28,;20.34,-16.29,;17.13,-18.87,;15.59,-18.71,;14.96,-17.29,;15.87,-16.05,;17.41,-16.21,;18.04,-14.8,;16.89,-13.76,;16.89,-12.21,;15.55,-11.44,;14.22,-12.21,;12.89,-11.44,;14.22,-13.76,;15.55,-14.53,;22.63,-17.63,;23.4,-18.97,;24.94,-18.98,;25.72,-17.65,;24.94,-16.3,;23.41,-16.3,)|
Show InChI InChI=1S/C24H27FN2O/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/h3-9,16,26H,10-15H2,1-2H3/t23-,24-
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 0.700n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [N-allyl-2,3-3H]naloxone from recombinant human mu opioid receptor expressed in CHOK1 cell membranes after 90 mins by scintillation c...

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50533342
PNG
(Cebranopadol | GRT-6005 | GRT6005)
Show SMILES CN(C)[C@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2ccc(F)cc12)c1ccccc1 |r,wU:3.2,wD:6.9,(22.98,-15.72,;21.49,-16.12,;20.4,-15.04,;21.1,-17.62,;20.33,-18.95,;18.8,-18.94,;18.04,-17.61,;18.8,-16.28,;20.34,-16.29,;17.13,-18.87,;15.59,-18.71,;14.96,-17.29,;15.87,-16.05,;17.41,-16.21,;18.04,-14.8,;16.89,-13.76,;16.89,-12.21,;15.55,-11.44,;14.22,-12.21,;12.89,-11.44,;14.22,-13.76,;15.55,-14.53,;22.63,-17.63,;23.4,-18.97,;24.94,-18.98,;25.72,-17.65,;24.94,-16.3,;23.41,-16.3,)|
Show InChI InChI=1S/C24H27FN2O/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/h3-9,16,26H,10-15H2,1-2H3/t23-,24-
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 0.900n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [leucyl-3H]nociceptin from human nociceptin opioid receptor expressed in HEK293 cell membranes after 90 mins by scintillation countin...

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50147740
PNG
(1-(1-Cyclooctyl-piperidin-4-yl)-1,3-dihydro-indol-...)
Show SMILES O=C1Cc2ccccc2N1C1CCN(CC1)C1CCCCCCC1
Show InChI InChI=1S/C21H30N2O/c24-21-16-17-8-6-7-11-20(17)23(21)19-12-14-22(15-13-19)18-9-4-2-1-3-5-10-18/h6-8,11,18-19H,1-5,9-10,12-16H2
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 1.40n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin/orphanin FQ from recombinant human nociceptin opioid receptor expressed in CHO cell membranes

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50533345
PNG
(CHEMBL4468676)
Show SMILES CCn1c2ccccc2n([C@@H]2CCN(C[C@H]2CO)C2CCCCCCC2)c1=O |r|
Show InChI InChI=1S/C23H35N3O2/c1-2-25-21-12-8-9-13-22(21)26(23(25)28)20-14-15-24(16-18(20)17-27)19-10-6-4-3-5-7-11-19/h8-9,12-13,18-20,27H,2-7,10-11,14-17H2,1H3/t18-,20+/m0/s1
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 2n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from recombinant human nociceptin opioid receptor expressed in CHO cell membranes after 60 mins by scintillation count...

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50533340
PNG
(CHEMBL4585935)
Show SMILES OC1(CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl)c1ncccn1 |TLB:0:1:8:4.5,THB:24:1:8:4.5|
Show InChI InChI=1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2
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 4.60n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin/orphanin FQ from human nociceptin opioid receptor expressed in CHO cell membranes after 1 hr by microplate sc...

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50533339
PNG
(CHEMBL1907858)
Show SMILES [H][C@@]1(Cc2cccc3cccc1c23)N1CCC2(CC1)N(CNC2=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H25N3O/c29-24-25(28(17-26-24)20-9-2-1-3-10-20)12-14-27(15-13-25)22-16-19-8-4-6-18-7-5-11-21(22)23(18)19/h1-11,22H,12-17H2,(H,26,29)/t22-/m0/s1
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 5.90n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from human mu opioid receptor expressed in HEK293 cell membranes

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50533344
PNG
(CHEMBL4527189)
Show SMILES [H][C@@]12CCCc3cccc([C@@H](CC1)N1CCC(CC1)N1C(=O)Cc4ccccc14)c23 |r|
Show InChI InChI=1S/C26H30N2O/c29-25-17-20-5-1-2-10-23(20)28(25)21-13-15-27(16-14-21)24-12-11-19-7-3-6-18-8-4-9-22(24)26(18)19/h1-2,4-5,8-10,19,21,24H,3,6-7,11-17H2/t19-,24-/m1/s1
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 11n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin/orphanin FQ from recombinant human nociceptin opioid receptor expressed in CHO cell membranes

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50533343
PNG
(CHEMBL4474536)
Show SMILES NCc1ccccc1C1(O)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl |TLB:9:8:16:12.13,THB:7:8:16:12.13|
Show InChI InChI=1S/C27H28Cl2N2O/c28-24-11-5-2-8-21(24)26(22-9-3-6-12-25(22)29)31-19-13-14-20(31)16-27(32,15-19)23-10-4-1-7-18(23)17-30/h1-12,19-20,26,32H,13-17,30H2
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 21n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membranes after 1 hr by microplate scintillation counting metho...

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50147740
PNG
(1-(1-Cyclooctyl-piperidin-4-yl)-1,3-dihydro-indol-...)
Show SMILES O=C1Cc2ccccc2N1C1CCN(CC1)C1CCCCCCC1
Show InChI InChI=1S/C21H30N2O/c24-21-16-17-8-6-7-11-20(17)23(21)19-12-14-22(15-13-19)18-9-4-2-1-3-5-10-18/h6-8,11,18-19H,1-5,9-10,12-16H2
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 30n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


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

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50533345
PNG
(CHEMBL4468676)
Show SMILES CCn1c2ccccc2n([C@@H]2CCN(C[C@H]2CO)C2CCCCCCC2)c1=O |r|
Show InChI InChI=1S/C23H35N3O2/c1-2-25-21-12-8-9-13-22(21)26(23(25)28)20-14-15-24(16-18(20)17-27)19-10-6-4-3-5-7-11-19/h8-9,12-13,18-20,27H,2-7,10-11,14-17H2,1H3/t18-,20+/m0/s1
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 31n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from recombinant human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50533341
PNG
(CHEMBL4544227)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)[C@H]2Cc3cccc4cccc2c34)c1=O |r|
Show InChI InChI=1S/C27H28N4O2/c1-28-25(32)17-30-22-10-2-3-11-23(22)31(27(30)33)20-12-14-29(15-13-20)24-16-19-8-4-6-18-7-5-9-21(24)26(18)19/h2-11,20,24H,12-17H2,1H3,(H,28,32)/t24-/m0/s1
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 35n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from recombinant human mu opioid receptor expressed in CHO cell membranes after 60 mins

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM21844
PNG
(8-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-y...)
Show SMILES [H][C@@]12CCCc3cccc([C@@H](CC1)N1CCC4(CC1)N(CNC4=O)c1ccccc1)c23 |r|
Show InChI InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m1/s1
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 47n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity to human mu opioid receptor

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50400870
PNG
(CHEMBL559569 | SB-612111)
Show SMILES Cc1cccc2C(O)CC(CN3CCC(CC3)c3c(Cl)cccc3Cl)CCc12
Show InChI InChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3
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 58n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from recombinant human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50533344
PNG
(CHEMBL4527189)
Show SMILES [H][C@@]12CCCc3cccc([C@@H](CC1)N1CCC(CC1)N1C(=O)Cc4ccccc14)c23 |r|
Show InChI InChI=1S/C26H30N2O/c29-25-17-20-5-1-2-10-23(20)28(25)21-13-15-27(16-14-21)24-12-11-19-7-3-6-18-8-4-9-22(24)26(18)19/h1-2,4-5,8-10,19,21,24H,3,6-7,11-17H2/t19-,24-/m1/s1
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 80n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


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

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50533340
PNG
(CHEMBL4585935)
Show SMILES OC1(CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl)c1ncccn1 |TLB:0:1:8:4.5,THB:24:1:8:4.5|
Show InChI InChI=1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2
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 972n/an/an/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membranes after 1 hr by microplate scintillation counting metho...

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50533346
PNG
(CHEMBL4454908)
Show SMILES OC[C@H]1CN(C[C@H]2CCCCC22CC2)CC[C@@H]1n1c2ccccc2n(CC[18F])c1=O |r|
Show InChI InChI=1S/C24H34FN3O2/c25-12-14-27-21-6-1-2-7-22(21)28(23(27)30)20-8-13-26(15-18(20)17-29)16-19-5-3-4-9-24(19)10-11-24/h1-2,6-7,18-20,29H,3-5,8-17H2/t18-,19-,20+/m1/s1/i25-1
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n/an/a 0.630n/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin/orphanin FQ from human nociceptin opioid receptor expressed in CHO cell membranes after 1 hr by microplate sc...

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50533345
PNG
(CHEMBL4468676)
Show SMILES CCn1c2ccccc2n([C@@H]2CCN(C[C@H]2CO)C2CCCCCCC2)c1=O |r|
Show InChI InChI=1S/C23H35N3O2/c1-2-25-21-12-8-9-13-22(21)26(23(25)28)20-14-15-24(16-18(20)17-27)19-10-6-4-3-5-7-11-19/h8-9,12-13,18-20,27H,2-7,10-11,14-17H2,1H3/t18-,20+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human nociceptin opioid receptor expressed in CHO cell membranes after 2.5 hrs by GTPgamma(35)S binding assay

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50533342
PNG
(Cebranopadol | GRT-6005 | GRT6005)
Show SMILES CN(C)[C@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2ccc(F)cc12)c1ccccc1 |r,wU:3.2,wD:6.9,(22.98,-15.72,;21.49,-16.12,;20.4,-15.04,;21.1,-17.62,;20.33,-18.95,;18.8,-18.94,;18.04,-17.61,;18.8,-16.28,;20.34,-16.29,;17.13,-18.87,;15.59,-18.71,;14.96,-17.29,;15.87,-16.05,;17.41,-16.21,;18.04,-14.8,;16.89,-13.76,;16.89,-12.21,;15.55,-11.44,;14.22,-12.21,;12.89,-11.44,;14.22,-13.76,;15.55,-14.53,;22.63,-17.63,;23.4,-18.97,;24.94,-18.98,;25.72,-17.65,;24.94,-16.3,;23.41,-16.3,)|
Show InChI InChI=1S/C24H27FN2O/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/h3-9,16,26H,10-15H2,1-2H3/t23-,24-
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n/an/an/an/a 13n/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human nociceptin opioid receptor expressed in CHOK1 cell membranes after 45 mins by GTPgamma(35)S binding assay

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50533339
PNG
(CHEMBL1907858)
Show SMILES [H][C@@]1(Cc2cccc3cccc1c23)N1CCC2(CC1)N(CNC2=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H25N3O/c29-24-25(28(17-26-24)20-9-2-1-3-10-20)12-14-27(15-13-25)22-16-19-8-4-6-18-7-5-11-21(22)23(18)19/h1-11,22H,12-17H2,(H,26,29)/t22-/m0/s1
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n/an/an/an/a 40n/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Agonist activity at human nociceptin opioid receptor expressed in HEK293 cell membranes by GTPgamma(35)S binding assay

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50533344
PNG
(CHEMBL4527189)
Show SMILES [H][C@@]12CCCc3cccc([C@@H](CC1)N1CCC(CC1)N1C(=O)Cc4ccccc14)c23 |r|
Show InChI InChI=1S/C26H30N2O/c29-25-17-20-5-1-2-10-23(20)28(25)21-13-15-27(16-14-21)24-12-11-19-7-3-6-18-8-4-9-22(24)26(18)19/h1-2,4-5,8-10,19,21,24H,3,6-7,11-17H2/t19-,24-/m1/s1
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n/an/an/an/a 46n/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Agonist activity at human nociceptin opioid receptor expressed in CHO cell membranes after 60 mins by GTPgamma(35)S binding assay

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM21844
PNG
(8-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-y...)
Show SMILES [H][C@@]12CCCc3cccc([C@@H](CC1)N1CCC4(CC1)N(CNC4=O)c1ccccc1)c23 |r|
Show InChI InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m1/s1
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n/an/an/an/a 39n/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Agonist activity at human nociceptin opioid receptor by GTPgamma(35)S binding assay

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50533341
PNG
(CHEMBL4544227)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)[C@H]2Cc3cccc4cccc2c34)c1=O |r|
Show InChI InChI=1S/C27H28N4O2/c1-28-25(32)17-30-22-10-2-3-11-23(22)31(27(30)33)20-12-14-29(15-13-20)24-16-19-8-4-6-18-7-5-9-21(24)26(18)19/h2-11,20,24H,12-17H2,1H3,(H,28,32)/t24-/m0/s1
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n/an/an/an/a 0.300n/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Agonist activity at human nociceptin opioid receptor expressed in HEK293 cell membranes by GTPgamma(35)S binding assay

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50533340
PNG
(CHEMBL4585935)
Show SMILES OC1(CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl)c1ncccn1 |TLB:0:1:8:4.5,THB:24:1:8:4.5|
Show InChI InChI=1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2
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n/an/an/an/a 79n/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Agonist activity at human nociceptin opioid receptor expressed in CHO cell membranes after 30 mins by GTPgamma(35)S binding assay

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50533343
PNG
(CHEMBL4474536)
Show SMILES NCc1ccccc1C1(O)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl |TLB:9:8:16:12.13,THB:7:8:16:12.13|
Show InChI InChI=1S/C27H28Cl2N2O/c28-24-11-5-2-8-21(24)26(22-9-3-6-12-25(22)29)31-19-13-14-20(31)16-27(32,15-19)23-10-4-1-7-18(23)17-30/h1-12,19-20,26,32H,13-17,30H2
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n/an/an/an/a 1.5n/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Agonist activity at human nociceptin opioid receptor expressed in CHO cell membranes by GTPgamma(35)S binding assay

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50147740
PNG
(1-(1-Cyclooctyl-piperidin-4-yl)-1,3-dihydro-indol-...)
Show SMILES O=C1Cc2ccccc2N1C1CCN(CC1)C1CCCCCCC1
Show InChI InChI=1S/C21H30N2O/c24-21-16-17-8-6-7-11-20(17)23(21)19-12-14-22(15-13-19)18-9-4-2-1-3-5-10-18/h6-8,11,18-19H,1-5,9-10,12-16H2
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n/an/an/an/a 21n/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Agonist activity at human nociceptin opioid receptor expressed in CHO cell membranes after 60 mins by GTPgamma(35)S binding assay

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50533342
PNG
(Cebranopadol | GRT-6005 | GRT6005)
Show SMILES CN(C)[C@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2ccc(F)cc12)c1ccccc1 |r,wU:3.2,wD:6.9,(22.98,-15.72,;21.49,-16.12,;20.4,-15.04,;21.1,-17.62,;20.33,-18.95,;18.8,-18.94,;18.04,-17.61,;18.8,-16.28,;20.34,-16.29,;17.13,-18.87,;15.59,-18.71,;14.96,-17.29,;15.87,-16.05,;17.41,-16.21,;18.04,-14.8,;16.89,-13.76,;16.89,-12.21,;15.55,-11.44,;14.22,-12.21,;12.89,-11.44,;14.22,-13.76,;15.55,-14.53,;22.63,-17.63,;23.4,-18.97,;24.94,-18.98,;25.72,-17.65,;24.94,-16.3,;23.41,-16.3,)|
Show InChI InChI=1S/C24H27FN2O/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/h3-9,16,26H,10-15H2,1-2H3/t23-,24-
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n/an/an/an/a 1.20n/an/an/an/a



Astraea Therapeutics

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human mu opioid receptor expressed in CHOK1 cell membranes after 45 mins by GTPgamma(35)S binding assay

J Med Chem 59: 7011-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01499
BindingDB Entry DOI: 10.7270/Q2057KDD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%