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Compile Data Set for Download or QSAR

Found 167 hits with Last Name = 'wynn' and Initial = 'ta'   
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))
BDBM179904
PNG
(US9133125, Table D, Compound 8 | US9656961, Exampl...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(C)CCN2C[C@H]1CCCO1)C(N)=O |r,TLB:15:14:1:9.4.3|
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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0.0500n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50135800
PNG
((-)-3-Hydroxy-N-cycloproypylmethylmorphinan Mandel...)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CC3)c2c1
Show InChI InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1
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0.0610n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50249017
PNG
(14-O-phenylpropylnaltrexone | 4-cyclopropylmethyl-...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1 |r|
Show InChI InChI=1S/C29H33NO4/c31-22-11-10-21-17-24-29(33-16-4-7-19-5-2-1-3-6-19)13-12-23(32)27-28(29,25(21)26(22)34-27)14-15-30(24)18-20-8-9-20/h1-3,5-6,10-11,20,24,27,31H,4,7-9,12-18H2/t24-,27+,28+,29-/m1/s1
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0.0610n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM309330
PNG
(US9656961, Example 00119)
Show SMILES C[C@H](C1CC1)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31 |r|
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0.0790n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50001023
PNG
((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179897
PNG
(US9133125, Table D, Compound 1 | US9656961, Exampl...)
Show SMILES C[C@H](C1CC1)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(cc31)C(N)=O |r|
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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0.0830n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179877
PNG
(US9133125, Table B, Compound 5 | US9656961, Exampl...)
Show SMILES NC(=O)c1ccc2C[C@@H]3[C@@H]4CCC(=O)C[C@]4(CCN3CC3CCC3)c2c1O |r|
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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0.0970n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179875
PNG
(US9133125, Table B, Compound 3 | US9656961, Exampl...)
Show SMILES NC(=O)c1ccc2C[C@@H]3[C@@H]4CCC(=C)C[C@]4(CCN3CC3CCC3)c2c1O |r|
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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0.0970n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179902
PNG
(US9133125, Table D, Compound 6 | US9656961, Exampl...)
Show SMILES NC(=O)c1ccc2C[C@@H]3C4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
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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0.0980n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
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 |r|
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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0.100n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179882
PNG
(US9133125, Table B, Compound 10 | US9656961, Examp...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@]1(C)CCN2CC1CCC1)C(N)=O |r,TLB:15:14:1:9.4.3|
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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0.100n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179903
PNG
(US9133125, Table D, Compound 7 | US9656961, Exampl...)
Show SMILES NC(=O)c1ccc2C[C@@H]3C4CCCC[C@]4(CCN3CC3CC3)c2c1 |r|
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/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179887
PNG
(US9133125, Table C, Compound 5 | US9656961, Exampl...)
Show SMILES COCCN1CC[C@]2(C)[C@@H](C)[C@H]1Cc1ccc(O)cc21 |r,TLB:3:4:9:19.13.12|
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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0.110n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179874
PNG
(US9133125, Table B, Compound 2 | US9656961, Exampl...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=C)CC[C@@]34O)c2c1O |r|
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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0.110n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179878
PNG
(US9133125, Table B, Compound 6 | US9656961, Exampl...)
Show SMILES NC(=O)c1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1O |r|
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/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179901
PNG
(US9133125, Table D, Compound 14 | US9656961, Examp...)
Show SMILES COCCN1CC[C@]2(C)[C@@H](C)[C@H]1Cc1ccc(cc21)C(N)=O |r,TLB:3:4:9:18.13.12|
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/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179879
PNG
(US9133125, Table B, Compound 7 | US9656961, Exampl...)
Show SMILES NC(=O)c1ccc2C[C@@H]3[C@@H]4CC[C@@H](O)C[C@]4(CCN3CC3CCC3)c2c1O |r|
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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0.130n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179898
PNG
(US9133125, Table D, Compound 2 | US9656961, Exampl...)
Show SMILES C[C@@H](C1CC1)N1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c31 |r|
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/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
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/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50097579
PNG
((6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1C2Cc3ccc(cc3[C@@]1(C)CCN2CC1CC1)C(N)=O |r,TLB:8:9:1:14.12.13,15:14:1:4.9.3|
Show InChI InChI=1S/C19H26N2O/c1-12-17-10-14-5-6-15(18(20)22)9-16(14)19(12,2)7-8-21(17)11-13-3-4-13/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3,(H2,20,22)/t12-,17?,19-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50240437
PNG
((-)-17-(cyclobutylmethyl)morphinan-3,14-diol | (-)...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1 |r,TLB:8:7:4.22.5:20|
Show InChI InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179883
PNG
(US9133125, Table C, Compound 1 | US9656961, Exampl...)
Show SMILES C[C@H](C1CC1)N1CC[C@@]2(C)C(C)[C@H]1Cc1ccc(O)cc21 |r,TLB:1:5:10:20.14.13|
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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0.190n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM309410
PNG
(US9656961, Example 00130)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1 |r|
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0.200n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM309433
PNG
(US9656961, Example 00153)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(C)CCN2CC1CC1)C(=O)NCCc1ccc(cc1)-c1ccc2OCOc2c1 |r,TLB:15:14:9.4.3:1|
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0.200n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179876
PNG
(US9133125, Table B, Compound 4 | US9656961, Exampl...)
Show SMILES NC(=O)c1ccc2C[C@@H]3[C@@H]4CC[C@H](O)C[C@]4(CCN3CC3CCC3)c2c1O |r|
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/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50194264
PNG
((+/-)-3-(cyclopropylmethyl)-1,2,3,4,5,6-hexahydro-...)
Show SMILES C[C@H]1C2Cc3ccc(cc3[C@@]1(C)CCN2CC1CC1)C(=O)NCCc1ccc(cc1)-c1ccccc1 |r,TLB:8:9:1:14.12.13,15:14:1:4.9.3|
Show InChI InChI=1S/C33H38N2O/c1-23-31-21-28-14-15-29(20-30(28)33(23,2)17-19-35(31)22-25-8-9-25)32(36)34-18-16-24-10-12-27(13-11-24)26-6-4-3-5-7-26/h3-7,10-15,20,23,25,31H,8-9,16-19,21-22H2,1-2H3,(H,34,36)/t23-,31?,33-/m0/s1
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0.260n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM309438
PNG
(US9656961, Example 00158)
Show SMILES CC1[C@H]2Cc3ccc(cc3[C@@]1(C)CCN2CC1CC1)C(=O)NCCc1ccc(cc1)-c1cn[nH]c1 |r,TLB:15:14:9.4.3:1|
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0.270n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179873
PNG
(US9133125, Table B, Compound 1 | US9656961, Exampl...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1O |r|
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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0.280n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM309435
PNG
(US9656961, Example 00155)
Show SMILES COc1cccc(c1)-c1ccc(CCNC(=O)c2ccc3C[C@@H]4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1 |r,TLB:30:29:34.20.21:23|
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0.300n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179891
PNG
(US9133125, Table C, Compound 9 | US9656961, Exampl...)
Show SMILES Oc1c(ccc2C[C@H]3N(CC4CC4)CC[C@@]4(CC(=O)CC[C@@]34O)c12)C(=O)NCCc1ccc(cc1)-c1cccnc1 |r|
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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0.370n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM309336
PNG
(US9656961, Example 00121)
Show SMILES CO[C@]12CC[C@@]3(CC1[C@](C)(O)CCc1cccs1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,TLB:8:7:28.27:4.3|
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0.430n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM309409
PNG
(US9656961, Example 00129)
Show SMILES CN1CCC23C(CCC[C@H]2C1)Oc1c3cccc1O |r|
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0.490n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179881
PNG
(US9133125, Table B, Compound 9 | US9656961, Exampl...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#7]-1-[#6]-[#6][C@]23[#6]-[#6](=[#6])-[#6]-[#6][C@@]2([#8])[#6@H]-1-[#6]-c1ccc(-[#6](-[#7])=O)c(-[#8])c31 |r|
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/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50276568
PNG
(CHEMBL1685 | DEZOCINE | Dalgan | US9656961, Exampl...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc13)[C@@H]2N |r|
Show InChI InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1
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0.540n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179880
PNG
(US9133125, Table B, Compound 8 | US9656961, Exampl...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#7]-1-[#6]-[#6][C@]23[#6]-[#6](=O)-[#6]-[#6][C@@]2([#8])[#6@H]-1-[#6]-c1ccc(-[#6](-[#7])=O)c(-[#8])c31 |r|
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/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
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 |r|
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/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM309436
PNG
(US9656961, Example 00156)
Show SMILES CC1[C@H]2Cc3ccc(cc3[C@@]1(C)CCN2CC1CC1)C(=O)NCCc1ccc(cc1)-c1ccc(O)nc1 |r,TLB:15:14:9.4.3:1|
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0.680n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM309412
PNG
(US9656961, Example 00132)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(C(N)=O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,TLB:8:7:27.26:4.3|
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0.770n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179885
PNG
(US9133125, Table C, Compound 3 | US9656961, Exampl...)
Show SMILES CC1C2Cc3ccc(O)cc3[C@]1(C)CCN2CC1(C)CC1 |r,TLB:9:10:1:13.15.14,16:15:1:10.4.3|
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/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50105085
PNG
(17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alp...)
Show SMILES O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45 |r|
Show InChI InChI=1S/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+/m0/s1
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0.980n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179896
PNG
(US9133125, Table C, Compound 14 | US9656961, Examp...)
Show SMILES CC1C2Cc3ccc(cc3[C@]1(C)CCN2CC1(C)CC1)C(N)=O |r,TLB:8:9:1:12.14.13,15:14:1:9.4.3|
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/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179900
PNG
(US9133125, Table D, Compound 4 | US9656961, Exampl...)
Show SMILES C[C@H](C1CCC1)N1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c31 |r|
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/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM309428
PNG
(US9656961, Example 00148)
Show SMILES C[C@H]1C2N(CC3CC3)CC[C@]1(C)c1cc(ccc1C2=O)C(N)=O |r,TLB:13:12:3.9.8:1,4:3:12.17.18:1,THB:19:18:3.9.8:1|
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1.20n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM309431
PNG
(US9656961, Example 00151)
Show SMILES [#6]-[#6]1-[#6@H]-2-[#6]-c3ccc(cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](-[#7])=O |r,TLB:15:14:9.4.3:1|
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2.10n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
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 |r|
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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2.30n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50001028
PNG
((+)-PENTAZOCINE | (-)-pentazocine | (2R,6R,11R)-6,...)
Show SMILES [#6]-[#6@H]1-[#6@H]-2-[#6]-c3ccc(-[#8])cc3[C@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](\[#6])-[#6] |r,TLB:16:15:1:3.4.10|
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1
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2.70n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
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 |r|
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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3n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179895
PNG
(US9133125, Table C, Compound 13 | US9656961, Examp...)
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
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4.40n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179886
PNG
(US9133125, Table C, Compound 4 | US9656961, Exampl...)
Show SMILES CC1C2Cc3ccc(O)cc3[C@]1(C)CCN2CC(C)(C)O |r,TLB:16:15:1:10.4.3,9:10:1:13.15.14|
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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4.60n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179899
PNG
(US9133125, Table D, Compound 3 | US9656961, Exampl...)
Show SMILES C[C@H](C1CC1)N1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c31 |r|
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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5.80n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
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