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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50046889   
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
Cannabinoid receptor 1/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)


BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/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)


BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/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)


BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/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)


BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/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)


BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50135225
PNG
(NALOXONAZINE | 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=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q25M67K5
More data for this
Ligand-Target Pair