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PubMed code 26632862

Compile data set for download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Mu-type opioid receptor


(Homo sapiens (Human))		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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PubMed
 0.123n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(1-Ethyl-3,3-dimethyl-5-sulfoindolin-2-ylidene)-penta-1,3-dien-1-yl)-1-(6-((6-((6S,7R,7aR,12bS)-9-hydroxy-7-methoxy-3...

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		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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 0.200n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liqu...

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		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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 0.200n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liqu...

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		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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 0.275n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(1-Ethyl-3,3-dimethyl-5-sulfoindolin-2-ylidene)-penta-1,3-dien-1-yl)-1-(6-((6-((6S,7R,7aR,12bS)-9-hydroxy-7-methoxy-3...

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		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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 1.10n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(1-Ethyl-3,3-dimethyl-5-sulfoindolin-2-ylidene)-penta-1,3-dien-1-yl)-1-(6-((6-((6S,7R,7aR,12bS)-9-hydroxy-7-methoxy-3...

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		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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 1.30n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liqu...

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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 1.30n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liqu...

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50135225
PNG
(Naloxonazine)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC=C)CC[C@@]14[C@@]5(O)CC\C2=N/N=C1\CC[C@@]2(O)[C@@]4([H])Cc5ccc(O)c6O[C@]1([H])[C@]2(CCN4CC=C)c56)ccc3O |r,TLB:44:43:26:47.31.30,THB:10:9:16:4.5.6|
Show InChI InChI=1S/C38H42N4O6/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2/h3-8,27-28,33-34,43-46H,1-2,9-20H2/b39-23+,40-24+/t27-,28-,33+,34+,35+,36+,37-,38-/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(1-Ethyl-3,3-dimethyl-5-sulfoindolin-2-ylidene)-penta-1,3-dien-1-yl)-1-(6-((6-((6S,7R,7aR,12bS)-9-hydroxy-7-methoxy-3...

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50026603
PNG
(Buprenorphine | CHEBI:3216)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)C(C)(C)C)ccc3O |r,TLB:25:17:4.5.6:9.15.14,18:17:4.5.6:9.15.14,THB:10:9:17:4.5.6,3:4:17:9.15.14,26:23:16.1:18.19|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1
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 1.60n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOR expressed in CHO-FlpIn cell membranes after 1 hr by liquid scintillation counting analysis

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50059841
PNG
((S)-1-[(S)-2-[2-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hy...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/t23-,29+,30+,31+,32+,33+/m1/s1
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 1.60n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liqu...

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50135222
PNG
(CHEMBL3746697)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@H](C1)C(=O)NCCCCCCNC(=O)OC(C)(C)C)ccc3O |r,THB:10:9:14:6.4.5|
Show InChI InChI=1S/C32H47N3O6/c1-29(2,3)41-28(38)34-16-9-7-6-8-15-33-26(37)21-19-30-12-13-32(21,39-5)27-31(30)14-17-35(4)23(30)18-20-10-11-22(36)25(40-27)24(20)31/h10-11,21,23,27,36H,6-9,12-19H2,1-5H3,(H,33,37)(H,34,38)/t21-,23-,27-,30-,31+,32-/m1/s1
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 2.20n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOR expressed in CHO-FlpIn cell membranes after 1 hr by liquid scintillation counting analysis

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50135225
PNG
(Naloxonazine)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC=C)CC[C@@]14[C@@]5(O)CC\C2=N/N=C1\CC[C@@]2(O)[C@@]4([H])Cc5ccc(O)c6O[C@]1([H])[C@]2(CCN4CC=C)c56)ccc3O |r,TLB:44:43:26:47.31.30,THB:10:9:16:4.5.6|
Show InChI InChI=1S/C38H42N4O6/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2/h3-8,27-28,33-34,43-46H,1-2,9-20H2/b39-23+,40-24+/t27-,28-,33+,34+,35+,36+,37-,38-/m1/s1
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 3.20n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liqu...

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50135224
PNG
(CHEMBL3747778)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@]51C[C@H](C(=O)NCCCCCCNC(=O)OC(C)(C)C)[C@]2(OC)C=C1)ccc3O |r,wU:1.0,13.12,wD:34.38,16.19,14.42,7.7,c:41,THB:10:9:14:6.4.5,(-3.13,.26,;-2.17,.57,;-3.33,2.18,;-2.17,3.75,;-.8,2.95,;.55,3.75,;1.91,2.95,;1.91,1.38,;1.04,1.89,;3.29,.57,;4.08,-.36,;2.69,2.13,;.51,2.15,;-.8,1.38,;.55,.57,;.55,-.97,;-.8,-1.76,;-.79,-3.28,;.26,-3.89,;-2.11,-4.05,;-2.1,-5.57,;-3.41,-6.34,;-3.41,-7.86,;-4.72,-8.62,;-4.71,-10.14,;-6.03,-10.91,;-6.02,-12.43,;-7.33,-13.2,;-8.39,-12.6,;-7.33,-14.72,;-8.64,-15.49,;-8.64,-16.7,;-9.7,-14.88,;-9.69,-16.1,;-2.17,-.97,;-1.43,.37,;-2.07,1.4,;-.87,-.71,;-.87,.27,;.55,5.33,;-.8,6.12,;-2.17,5.33,;-3.22,5.94,)|
Show InChI InChI=1S/C32H45N3O6/c1-29(2,3)41-28(38)34-16-9-7-6-8-15-33-26(37)21-19-30-12-13-32(21,39-5)27-31(30)14-17-35(4)23(30)18-20-10-11-22(36)25(40-27)24(20)31/h10-13,21,23,27,36H,6-9,14-19H2,1-5H3,(H,33,37)(H,34,38)/t21-,23-,27-,30-,31+,32-/m1/s1
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 7.40n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOR expressed in CHO-FlpIn cell membranes after 1 hr by liquid scintillation counting analysis

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50059841
PNG
((S)-1-[(S)-2-[2-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hy...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/t23-,29+,30+,31+,32+,33+/m1/s1
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 19n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(1-Ethyl-3,3-dimethyl-5-sulfoindolin-2-ylidene)-penta-1,3-dien-1-yl)-1-(6-((6-((6S,7R,7aR,12bS)-9-hydroxy-7-methoxy-3...

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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 87n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(1-Ethyl-3,3-dimethyl-5-sulfoindolin-2-ylidene)-penta-1,3-dien-1-yl)-1-(6-((6-((6S,7R,7aR,12bS)-9-hydroxy-7-methoxy-3...

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50135221
PNG
(CHEMBL3746149)
Show SMILES Cl.Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@H](C1)C(=O)NCCCCCCN)ccc3O |r,THB:12:11:16:8.6.7|
Show InChI InChI=1S/C27H39N3O4.2ClH/c1-30-14-11-26-21-17-7-8-19(31)22(21)34-24(26)27(33-2)10-9-25(26,20(30)15-17)16-18(27)23(32)29-13-6-4-3-5-12-28;;/h7-8,18,20,24,31H,3-6,9-16,28H2,1-2H3,(H,29,32);2*1H/t18-,20-,24-,25-,26+,27-;;/m1../s1
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 107n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOR expressed in CHO-FlpIn cell membranes after 1 hr by liquid scintillation counting analysis

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50135223
PNG
(CHEMBL3747317)
Show SMILES Cl.Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@]51C[C@H](C(=O)NCCCCCCN)[C@]2(OC)C=C1)ccc3O |r,wU:3.0,15.12,wD:29.31,18.19,16.35,9.7,c:34,THB:12:11:16:8.6.7,(9.21,-3.11,;6.71,-3.11,;-3.09,.25,;-2.14,.56,;-3.29,2.15,;-2.14,3.7,;-.79,2.91,;.54,3.7,;1.89,2.91,;1.89,1.36,;1.02,1.86,;3.25,.56,;4.02,-.36,;2.66,2.1,;.5,2.12,;-.79,1.36,;.54,.56,;.54,-.96,;-.79,-1.74,;-.78,-3.24,;.26,-3.83,;-2.08,-3.99,;-2.07,-5.49,;-3.37,-6.25,;-3.36,-7.75,;-4.65,-8.5,;-4.65,-10,;-5.94,-10.76,;-5.94,-11.96,;-2.14,-.96,;-1.41,.37,;-2.05,1.38,;-.86,-.7,;-.86,.27,;.54,5.25,;-.79,6.03,;-2.14,5.25,;-3.18,5.85,)|
Show InChI InChI=1S/C27H37N3O4.2ClH/c1-30-14-11-26-21-17-7-8-19(31)22(21)34-24(26)27(33-2)10-9-25(26,20(30)15-17)16-18(27)23(32)29-13-6-4-3-5-12-28;;/h7-10,18,20,24,31H,3-6,11-16,28H2,1-2H3,(H,29,32);2*1H/t18-,20-,24-,25-,26+,27-;;/m1../s1
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 195n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOR expressed in CHO-FlpIn cell membranes after 1 hr by liquid scintillation counting analysis

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50135220
PNG
(CHEMBL3746274)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@@]51C=C[C@@]2(OC)[C@@]2([H])C(=O)N(CCCCCCNC(=O)OC(C)(C)C)C(=O)[C@@]12[H])ccc3O |r,wU:20.24,41.47,13.12,1.0,wD:17.21,7.7,14.17,c:18,THB:10:9:14:4.5.6,(2.86,1.66,;2.59,.65,;4.54,.65,;5.3,-.89,;3.92,-1.67,;3.92,-3.21,;2.59,-3.95,;1.25,-3.19,;2.15,-2.66,;,-3.95,;-1.24,-4.15,;1.37,-4.28,;3.06,-2.3,;2.59,-.86,;1.25,-1.67,;1.65,-.29,;.65,.23,;1.25,1.43,;.1,2.51,;.41,3.73,;,.68,;-.12,1.72,;-1.56,1.16,;-1.95,2.35,;-2.41,,;-3.86,.62,;-4.04,2.17,;-5.49,2.79,;-5.13,4.32,;-6.27,5.39,;-5.92,6.92,;-7.06,7.99,;-6.71,9.52,;-5.5,9.89,;-7.85,10.59,;-7.49,12.12,;-8.41,12.98,;-7.21,13.34,;-6.29,12.49,;-1.56,-1.33,;-1.99,-2.51,;,-.86,;-.84,-.23,;5.3,-3.99,;6.65,-3.19,;6.65,-1.69,;7.74,-1.07,)|
Show InChI InChI=1S/C33H43N3O7/c1-30(2,3)43-29(40)34-15-8-6-7-9-16-36-26(38)23-24(27(36)39)33(41-5)13-12-31(23)21-18-19-10-11-20(37)25-22(19)32(31,28(33)42-25)14-17-35(21)4/h10-13,21,23-24,28,37H,6-9,14-18H2,1-5H3,(H,34,40)/t21-,23+,24-,28-,31+,32+,33-/m1/s1
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 263n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOR expressed in CHO-FlpIn cell membranes after 1 hr by liquid scintillation counting analysis

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50135219
PNG
(CHEMBL3746843)
Show SMILES Cl.Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@@]51C=C[C@@]2(OC)[C@@]2([H])C(=O)N(CCCCCCN)C(=O)[C@@]12[H])ccc3O |r,wU:3.0,15.12,36.40,22.24,wD:19.21,16.17,9.7,c:18,THB:12:11:16:8.6.7,(13.23,-1.06,;10.62,-1.06,;2.86,1.65,;2.58,.65,;4.54,.65,;5.3,-.89,;3.91,-1.67,;3.91,-3.21,;2.58,-3.95,;1.25,-3.19,;2.15,-2.66,;,-3.95,;-1.24,-4.15,;1.37,-4.27,;3.06,-2.3,;2.58,-.85,;1.25,-1.67,;1.65,-.28,;.65,.23,;1.25,1.42,;1.92,-.01,;3.17,-.11,;,.68,;-.12,1.72,;-1.56,1.16,;-1.95,2.35,;-2.41,,;-3.98,.08,;-4.83,-1.24,;-6.4,-1.16,;-7.25,-2.47,;-8.81,-2.39,;-9.67,-3.71,;-10.92,-3.64,;-1.56,-1.33,;-1.99,-2.51,;,-.85,;-.15,-1.89,;5.3,-3.99,;6.65,-3.19,;6.65,-1.69,;7.74,-1.07,)|
Show InChI InChI=1S/C28H35N3O5.2ClH/c1-30-14-11-27-19-16-7-8-17(32)22(19)36-25(27)28(35-2)10-9-26(27,18(30)15-16)20-21(28)24(34)31(23(20)33)13-6-4-3-5-12-29;;/h7-10,18,20-21,25,32H,3-6,11-15,29H2,1-2H3;2*1H/t18-,20+,21-,25-,26+,27+,28-;;/m1../s1
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 2.04E+3n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOR expressed in CHO-FlpIn cell membranes after 1 hr by liquid scintillation counting analysis

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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 2.19E+3n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOR expressed in CHO-FlpIn cell membranes after 1 hr by liquid scintillation counting analysis

J Med Chem 58: 9754-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01664
BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%