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Compile Data Set for Download or QSAR

Found 275 hits with Last Name = 'blumberg' and Initial = 'lc'   
Target
(Institution)
LigandTarget
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))
BDBM179904
PNG
(US9133125, Table D, Compound 8)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(C)CCN2C[C@H]1CCCO1)C(N)=O
Show InChI InChI=1/C20H28N2O2/c1-13-18-11-14-5-6-15(19(21)23)10-17(14)20(13,2)7-8-22(18)12-16-4-3-9-24-16/h5-6,10,13,16,18H,3-4,7-9,11-12H2,1-2H3,(H2,21,23)/t13-,16+,18+,20-/s2
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US Patent
0.0500n/a 58n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179897
PNG
(US9133125, Table D, Compound 1)
Show SMILES C[C@H](C1CC1)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(cc31)C(N)=O
Show InChI InChI=1/C22H30N2O/c1-14(15-5-6-15)24-11-10-22-9-3-2-4-18(22)20(24)13-16-7-8-17(21(23)25)12-19(16)22/h7-8,12,14-15,18,20H,2-6,9-11,13H2,1H3,(H2,23,25)/t14-,18+,20-,22-/s2
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US Patent
0.0830n/a 1.70n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179877
PNG
(US9133125, Table B, Compound 5)
Show SMILES NC(=O)c1ccc2C[C@@H]3[C@@H]4CCC(=O)C[C@]4(CCN3CC3CCC3)c2c1O
Show InChI InChI=1/C22H28N2O3/c23-21(27)16-6-4-14-10-18-17-7-5-15(25)11-22(17,19(14)20(16)26)8-9-24(18)12-13-2-1-3-13/h4,6,13,17-18,26H,1-3,5,7-12H2,(H2,23,27)/t17-,18+,22-/s2
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US Patent
0.0970n/a 1.10n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179875
PNG
(US9133125, Table B, Compound 3)
Show SMILES NC(=O)c1ccc2C[C@@H]3[C@@H]4CCC(=C)C[C@]4(CCN3CC3CCC3)c2c1O
Show InChI InChI=1/C23H30N2O2/c1-14-5-8-18-19-11-16-6-7-17(22(24)27)21(26)20(16)23(18,12-14)9-10-25(19)13-15-3-2-4-15/h6-7,15,18-19,26H,1-5,8-13H2,(H2,24,27)/t18-,19+,23-/s2
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US Patent
0.0970n/a 1.30n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179902
PNG
(US9133125, Table D, Compound 6)
Show SMILES NC(=O)c1ccc2C[C@@H]3C4CCCC[C@]4(CCN3CC3CCC3)c2c1
Show InChI InChI=1/C22H30N2O/c23-21(25)17-8-7-16-13-20-18-6-1-2-9-22(18,19(16)12-17)10-11-24(20)14-15-4-3-5-15/h7-8,12,15,18,20H,1-6,9-11,13-14H2,(H2,23,25)/t18?,20-,22-/s2
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US Patent
0.0980n/a 7.80n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179903
PNG
(US9133125, Table D, Compound 7)
Show SMILES NC(=O)c1ccc2C[C@@H]3C4CCCC[C@]4(CCN3CC3CC3)c2c1
Show InChI InChI=1/C21H28N2O/c22-20(24)16-7-6-15-12-19-17-3-1-2-8-21(17,18(15)11-16)9-10-23(19)13-14-4-5-14/h6-7,11,14,17,19H,1-5,8-10,12-13H2,(H2,22,24)/t17?,19-,21-/s2
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0.100n/a 1.5n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179883
PNG
(US9133125, Table C, Compound 1)
Show SMILES C[C@H](C1CC1)N1CC[C@@]2(C)C(C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1/C19H27NO/c1-12-18-10-15-6-7-16(21)11-17(15)19(12,3)8-9-20(18)13(2)14-4-5-14/h6-7,11-14,18,21H,4-5,8-10H2,1-3H3/t12?,13-,18-,19+/s2
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0.100n/a 3.30n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM50278263
PNG
((1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trih...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(C[C@H](O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H30N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,15,17,25-26,28H,1-3,6-12H2,(H2,23,27)/t15-,17-,21-,22-/m1/s1
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US Patent
0.100n/a 3.80n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179874
PNG
(US9133125, Table B, Compound 2)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=C)CC[C@@]34O)c2c1O
Show InChI InChI=1/C23H30N2O3/c1-14-7-8-23(28)18-11-16-5-6-17(21(24)27)20(26)19(16)22(23,12-14)9-10-25(18)13-15-3-2-4-15/h5-6,15,18,26,28H,1-4,7-13H2,(H2,24,27)/t18-,22-,23-/s2
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US Patent
0.110n/a 2n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179887
PNG
(US9133125, Table C, Compound 5)
Show SMILES COCCN1CC[C@]2(C)[C@@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1/C17H25NO2/c1-12-16-10-13-4-5-14(19)11-15(13)17(12,2)6-7-18(16)8-9-20-3/h4-5,11-12,16,19H,6-10H2,1-3H3/t12-,16+,17+/s2
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US Patent
0.110n/a 26n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179878
PNG
(US9133125, Table B, Compound 6)
Show SMILES NC(=O)c1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1O
Show InChI InChI=1/C22H30N2O2/c23-21(26)16-8-7-15-12-18-17-6-1-2-9-22(17,19(15)20(16)25)10-11-24(18)13-14-4-3-5-14/h7-8,14,17-18,25H,1-6,9-13H2,(H2,23,26)/t17-,18+,22+/s2
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0.120n/a 5n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179901
PNG
(US9133125, Table D, Compound 14)
Show SMILES COCCN1CC[C@]2(C)[C@@H](C)[C@H]1Cc1ccc(cc21)C(N)=O
Show InChI InChI=1/C18H26N2O2/c1-12-16-11-13-4-5-14(17(19)21)10-15(13)18(12,2)6-7-20(16)8-9-22-3/h4-5,10,12,16H,6-9,11H2,1-3H3,(H2,19,21)/t12-,16+,18+/s2
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0.120n/a 14n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179879
PNG
(US9133125, Table B, Compound 7)
Show SMILES NC(=O)c1ccc2C[C@@H]3[C@@H]4CC[C@@H](O)C[C@]4(CCN3CC3CCC3)c2c1O
Show InChI InChI=1/C22H30N2O3/c23-21(27)16-6-4-14-10-18-17-7-5-15(25)11-22(17,19(14)20(16)26)8-9-24(18)12-13-2-1-3-13/h4,6,13,15,17-18,25-26H,1-3,5,7-12H2,(H2,23,27)/t15-,17+,18-,22+/s2
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US Patent
0.130n/a 3.70n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179898
PNG
(US9133125, Table D, Compound 2)
Show SMILES C[C@@H](C1CC1)N1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c31
Show InChI InChI=1/C22H28N2O4/c1-12(13-2-3-13)24-9-8-21-11-15(25)6-7-22(21,28)17(24)10-14-4-5-16(20(23)27)19(26)18(14)21/h4-5,12-13,17,26,28H,2-3,6-11H2,1H3,(H2,23,27)/t12-,17+,21+,22+/s2
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0.140n/a 0.650n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148986
PNG
(US8962646, 8)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2cn[nH]c2)c(O)c31
Show InChI InChI=1/C29H32N4O4/c1-33-13-11-28-15-22(34)8-10-29(28,37)24(33)14-20-6-7-23(26(35)25(20)28)27(36)30-12-9-18-2-4-19(5-3-18)21-16-31-32-17-21/h2-7,16-17,24,35,37H,8-15H2,1H3,(H,30,36)(H,31,32)/t24-,28-,29-/s2
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US Patent
0.150n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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0.160n/a 2.20n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179882
PNG
(US9133125, Table B, Compound 10)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@]1(C)CCN2CC1CCC1)C(N)=O
Show InChI InChI=1/C20H28N2O/c1-13-18-11-15-6-7-16(19(21)23)10-17(15)20(13,2)8-9-22(18)12-14-4-3-5-14/h6-7,10,13-14,18H,3-5,8-9,11-12H2,1-2H3,(H2,21,23)/t13-,18+,20+/s2
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0.190n/a 14n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179876
PNG
(US9133125, Table B, Compound 4)
Show SMILES NC(=O)c1ccc2C[C@@H]3[C@@H]4CC[C@H](O)C[C@]4(CCN3CC3CCC3)c2c1O
Show InChI InChI=1/C22H30N2O3/c23-21(27)16-6-4-14-10-18-17-7-5-15(25)11-22(17,19(14)20(16)26)8-9-24(18)12-13-2-1-3-13/h4,6,13,15,17-18,25-26H,1-3,5,7-12H2,(H2,23,27)/t15-,17-,18+,22-/s2
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0.220n/a 14n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179890
PNG
(US9133125, Table C, Compound 8)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(C)CCN2CC1CC1)C(=O)NCCc1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1/C30H36N4O/c1-20-28-16-24-9-10-25(15-27(24)30(20,2)12-14-34(28)19-22-3-4-22)29(35)31-13-11-21-5-7-23(8-6-21)26-17-32-33-18-26/h5-10,15,17-18,20,22,28H,3-4,11-14,16,19H2,1-2H3,(H,31,35)(H,32,33)/t20-,28+,30-/s2
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0.270n/a 18n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179873
PNG
(US9133125, Table B, Compound 1)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1O
Show InChI InChI=1/C22H30N2O3/c23-20(26)16-7-6-15-12-17-22(27)9-2-1-8-21(22,18(15)19(16)25)10-11-24(17)13-14-4-3-5-14/h6-7,14,17,25,27H,1-5,8-13H2,(H2,23,26)/t17-,21+,22-/s2
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US Patent
0.280n/a 4.20n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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US Patent
0.320n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148977
PNG
(US8962646, A)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(CC1C3C=C[C@@H]4O)ccc5O
Show InChI InChI=1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10?,11?,13-,16-,17-/s2
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0.320n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179891
PNG
(US9133125, Table C, Compound 9)
Show SMILES Oc1c(ccc2C[C@H]3N(CC4CC4)CC[C@@]4(CC(=O)CC[C@@]34O)c12)C(=O)NCCc1ccc(cc1)-c1cccnc1
Show InChI InChI=1/C34H37N3O4/c38-27-11-13-34(41)29-18-25-9-10-28(31(39)30(25)33(34,19-27)14-17-37(29)21-23-3-4-23)32(40)36-16-12-22-5-7-24(8-6-22)26-2-1-15-35-20-26/h1-2,5-10,15,20,23,29,39,41H,3-4,11-14,16-19,21H2,(H,36,40)/t29-,33-,34-/s2
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US Patent
0.370n/a 1.5n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148978
PNG
(US8962646, B)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2ccccc2)c(O)c31
Show InChI InChI=1/C32H34N2O4/c1-34-18-16-31-20-25(35)13-15-32(31,38)27(34)19-24-11-12-26(29(36)28(24)31)30(37)33-17-14-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-12,27,36,38H,13-20H2,1H3,(H,33,37)/t27-,31-,32-/s2
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0.390n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179909
PNG
(US9133125, Table D, buprenorphine)
Show SMILES CO[C@@H]1C([C@H]2CC[C@@]11Oc3c4c(C[C@@H]5C2[C@]14CCN5CC1CC1)ccc3O)[C@](C)(O)C(C)(C)C
Show InChI InChI=1/C29H41NO4/c1-26(2,3)27(4,32)23-18-10-11-29(25(23)33-5)28-12-13-30(15-16-6-7-16)19(22(18)28)14-17-8-9-20(31)24(34-29)21(17)28/h8-9,16,18-19,22-23,25,31-32H,6-7,10-15H2,1-5H3/t18-,19+,22?,23?,25+,27-,28+,29+/s2
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US Patent
0.410n/a 0.450n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148988
PNG
(US8962646, 10)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2cc[nH]c(=O)c2)c(O)c31
Show InChI InChI=1/C31H33N3O5/c1-34-15-12-30-18-23(35)8-11-31(30,39)25(34)16-22-6-7-24(28(37)27(22)30)29(38)33-13-9-19-2-4-20(5-3-19)21-10-14-32-26(36)17-21/h2-7,10,14,17,25,37,39H,8-9,11-13,15-16,18H2,1H3,(H,32,36)(H,33,38)/t25-,30-,31-/s2
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0.430n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179881
PNG
(US9133125, Table B, Compound 9)
Show SMILES CC(C)=CCN1CC[C@]23CC(=C)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c31
Show InChI InChI=1/C23H30N2O3/c1-14(2)7-10-25-11-9-22-13-15(3)6-8-23(22,28)18(25)12-16-4-5-17(21(24)27)20(26)19(16)22/h4-5,7,18,26,28H,3,6,8-13H2,1-2H3,(H2,24,27)/t18-,22-,23-/s2
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0.5n/a 51n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148985
PNG
(US8962646, 7)
Show SMILES CO[C@@]12CCC(=O)C[C@@]11CCN(C)[C@@H]2Cc2ccc(C(=O)NCCc3ccc(cc3)-c3c[nH]c(=O)[nH]c3=O)c(O)c12
Show InChI InChI=1/C31H34N4O6/c1-35-14-12-30-16-21(36)9-11-31(30,41-2)24(35)15-20-7-8-22(26(37)25(20)30)27(38)32-13-10-18-3-5-19(6-4-18)23-17-33-29(40)34-28(23)39/h3-8,17,24,37H,9-16H2,1-2H3,(H,32,38)(H2,33,34,39,40)/t24-,30-,31-/s2
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0.520n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179880
PNG
(US9133125, Table B, Compound 8)
Show SMILES CC(C)=CCN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c31
Show InChI InChI=1/C22H28N2O4/c1-13(2)6-9-24-10-8-21-12-15(25)5-7-22(21,28)17(24)11-14-3-4-16(20(23)27)19(26)18(14)21/h3-4,6,17,26,28H,5,7-12H2,1-2H3,(H2,23,27)/t17-,21-,22-/s2
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0.560n/a 34n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM50278335
PNG
((1R,9R,10S,13S)-17-(cyclobutylmethyl)-3,10,13-trih...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(C[C@@H](O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H30N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,15,17,25-26,28H,1-3,6-12H2,(H2,23,27)/t15-,17+,21+,22+/m0/s1
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0.590n/a 47n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148981
PNG
(US8962646, 3)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2ccc(=O)[nH]c2)c(O)c31
Show InChI InChI=1/C31H33N3O5/c1-34-15-13-30-17-23(35)10-12-31(30,39)25(34)16-21-6-8-24(28(37)27(21)30)29(38)32-14-11-19-2-4-20(5-3-19)22-7-9-26(36)33-18-22/h2-9,18,25,37,39H,10-17H2,1H3,(H,32,38)(H,33,36)/t25-,30-,31-/s2
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0.630n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148980
PNG
(US8962646, 2)
Show SMILES Oc1c(ccc2C[C@H]3N(CCc4ccccc4)CC[C@@]4(CC(=O)CC[C@@]34O)c12)C(=O)NCCc1ccc(cc1)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1/C37H38N4O6/c42-27-12-15-37(47)30-20-26-10-11-28(32(43)31(26)36(37,21-27)16-19-41(30)18-14-23-4-2-1-3-5-23)33(44)38-17-13-24-6-8-25(9-7-24)29-22-39-35(46)40-34(29)45/h1-11,22,30,43,47H,12-21H2,(H,38,44)(H2,39,40,45,46)/t30-,36-,37-/s2
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0.660n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179889
PNG
(US9133125, Table C, Compound 7)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(C)CCN2CC1CC1)C(=O)NCCc1ccc(cc1)-c1ccc(O)nc1
Show InChI InChI=1/C32H37N3O2/c1-21-29-18-25-9-10-26(17-28(25)32(21,2)14-16-35(29)20-23-3-4-23)31(37)33-15-13-22-5-7-24(8-6-22)27-11-12-30(36)34-19-27/h5-12,17,19,21,23,29H,3-4,13-16,18,20H2,1-2H3,(H,33,37)(H,34,36)/t21-,29+,32-/s2
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0.680n/a 47n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM148978
PNG
(US8962646, B)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2ccccc2)c(O)c31
Show InChI InChI=1/C32H34N2O4/c1-34-18-16-31-20-25(35)13-15-32(31,38)27(34)19-24-11-12-26(29(36)28(24)31)30(37)33-17-14-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-12,27,36,38H,13-20H2,1H3,(H,33,37)/t27-,31-,32-/s2
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0.710n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179885
PNG
(US9133125, Table C, Compound 3)
Show SMILES CC1C2Cc3ccc(O)cc3[C@]1(C)CCN2CC1(C)CC1
Show InChI InChI=1/C19H27NO/c1-13-17-10-14-4-5-15(21)11-16(14)19(13,3)8-9-20(17)12-18(2)6-7-18/h4-5,11,13,17,21H,6-10,12H2,1-3H3/t13?,17?,19-/s2
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0.820n/a 85n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179900
PNG
(US9133125, Table D, Compound 4)
Show SMILES C[C@H](C1CCC1)N1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c31
Show InChI InChI=1/C23H30N2O4/c1-13(14-3-2-4-14)25-10-9-22-12-16(26)7-8-23(22,29)18(25)11-15-5-6-17(21(24)28)20(27)19(15)22/h5-6,13-14,18,27,29H,2-4,7-12H2,1H3,(H2,24,28)/t13-,18-,22-,23-/s2
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1.20n/a 38n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179888
PNG
(US9133125, Table C, Compound 6)
Show SMILES CC1C2Cc3ccc(cc3[C@]1(C)CCN2CC1(C)CC1)C(N)=O
Show InChI InChI=1/C20H28N2O/c1-13-17-11-14-4-5-15(18(21)23)10-16(14)20(13,3)8-9-22(17)12-19(2)6-7-19/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H2,21,23)/t13?,17?,20-/s2
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1.20n/a 44n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179896
PNG
(US9133125, Table C, Compound 14)
Show SMILES CC1C2Cc3ccc(cc3[C@]1(C)CCN2CC1(C)CC1)C(N)=O
Show InChI InChI=1/C20H28N2O/c1-13-17-11-14-4-5-15(18(21)23)10-16(14)20(13,3)8-9-22(17)12-19(2)6-7-19/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H2,21,23)/t13?,17?,20-/s2
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1.20n/a 44n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179908
PNG
(US9133125, Table D, nalbuphine)
Show SMILES O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CCC1)c45
Show InChI InChI=1/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19?,20-,21+/s2
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US Patent
1.30n/a 88n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148982
PNG
(US8962646, 4)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2cnc(O)nc2O)c(O)c31
Show InChI InChI=1/C30H32N4O6/c1-34-13-11-29-15-20(35)8-10-30(29,40)23(34)14-19-6-7-21(25(36)24(19)29)26(37)31-12-9-17-2-4-18(5-3-17)22-16-32-28(39)33-27(22)38/h2-7,16,23,36,40H,8-15H2,1H3,(H,31,37)(H2,32,33,38,39)/t23-,29-,30-/s2
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US Patent
1.30n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148989
PNG
(US8962646, 11)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2cnc(=O)[nH]c2)c(O)c31
Show InChI InChI=1/C30H32N4O5/c1-34-13-11-29-15-22(35)8-10-30(29,39)24(34)14-20-6-7-23(26(36)25(20)29)27(37)31-12-9-18-2-4-19(5-3-18)21-16-32-28(38)33-17-21/h2-7,16-17,24,36,39H,8-15H2,1H3,(H,31,37)(H,32,33,38)/t24-,29-,30-/s2
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US Patent
1.60n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148987
PNG
(US8962646, 9)
Show SMILES CN1CC[C@]23CC(=O)CCC2[C@H]1Cc1ccc(C(=O)NCCc2nc4ccccc4[nH]2)c(O)c31
Show InChI InChI=1/C27H30N4O3/c1-31-13-11-27-15-17(32)7-9-19(27)22(31)14-16-6-8-18(25(33)24(16)27)26(34)28-12-10-23-29-20-4-2-3-5-21(20)30-23/h2-6,8,19,22,33H,7,9-15H2,1H3,(H,28,34)(H,29,30)/t19?,22-,27+/s2
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US Patent
1.70n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148983
PNG
(US8962646, 5)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2c[nH]c(=O)[nH]c2=O)c(O)c31
Show InChI InChI=1/C30H32N4O6/c1-34-13-11-29-15-20(35)8-10-30(29,40)23(34)14-19-6-7-21(25(36)24(19)29)26(37)31-12-9-17-2-4-18(5-3-17)22-16-32-28(39)33-27(22)38/h2-7,16,23,36,40H,8-15H2,1H3,(H,31,37)(H2,32,33,38,39)/t23-,29-,30-/s2
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US Patent
1.70n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM50254507
PNG
(CHEMBL461227 | US9133125, Table B, Compound 11 | r...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@]1(C)CCN2CC=C(C)C)C(N)=O
Show InChI InChI=1S/C20H28N2O/c1-13(2)7-9-22-10-8-20(4)14(3)18(22)12-15-5-6-16(19(21)23)11-17(15)20/h5-7,11,14,18H,8-10,12H2,1-4H3,(H2,21,23)/t14-,18+,20+/m0/s1
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US Patent
2.10n/a>1.30E+3n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM148986
PNG
(US8962646, 8)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2cn[nH]c2)c(O)c31
Show InChI InChI=1/C29H32N4O4/c1-33-13-11-28-15-22(34)8-10-29(28,37)24(33)14-20-6-7-23(26(35)25(20)28)27(36)30-12-9-18-2-4-19(5-3-18)21-16-31-32-17-21/h2-7,16-17,24,35,37H,8-15H2,1H3,(H,30,36)(H,31,32)/t24-,28-,29-/s2
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US Patent
2.10n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179892
PNG
(US9133125, Table C, Compound 10 | US9133125, Table...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
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US Patent
2.30n/a 170n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179892
PNG
(US9133125, Table C, Compound 10 | US9133125, Table...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
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US Patent
3n/a 170n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148984
PNG
(US8962646, 6)
Show SMILES CN1CC[C@]23CC(=C)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2c[nH]c(=O)[nH]c2=O)c(O)c31
Show InChI InChI=1/C31H34N4O5/c1-18-9-11-31(40)24-15-21-7-8-22(26(36)25(21)30(31,16-18)12-14-35(24)2)27(37)32-13-10-19-3-5-20(6-4-19)23-17-33-29(39)34-28(23)38/h3-8,17,24,36,40H,1,9-16H2,2H3,(H,32,37)(H2,33,34,38,39)/t24-,30-,31-/s2
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US Patent
3.5n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179895
PNG
(US9133125, Table C, Compound 13)
Show SMILES CCCCCCN1CCC(CC1)(C(=O)N(C)CC)c1cccc(O)c1
Show InChI InChI=1S/C21H34N2O2/c1-4-6-7-8-14-23-15-12-21(13-16-23,20(25)22(3)5-2)18-10-9-11-19(24)17-18/h9-11,17,24H,4-8,12-16H2,1-3H3
PDB

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4.40n/a 340n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM179886
PNG
(US9133125, Table C, Compound 4)
Show SMILES CC1C2Cc3ccc(O)cc3[C@]1(C)CCN2CC(C)(C)O
Show InChI InChI=1/C18H27NO2/c1-12-16-9-13-5-6-14(20)10-15(13)18(12,4)7-8-19(16)11-17(2,3)21/h5-6,10,12,16,20-21H,7-9,11H2,1-4H3/t12?,16?,18-/s2
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US Patent
4.60n/a 210n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...


US Patent US9133125 (2015)

More data for this
Ligand-Target Pair
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