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Compile Data Set for Download or QSAR

Found 37 hits with Last Name = 'chartoff' and Initial = 'e'   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50135808
PNG
((-)-3-Hydroxy-N-cyclobutylmethylmorphinan S(+)-Man...)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r,TLB:16:15:4.21.5:7|
Show InChI InChI=1S/C21H29NO/c23-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-22(20)14-15-4-3-5-15/h7-8,13,15,18,20,23H,1-6,9-12,14H2/t18-,20+,21+/m0/s1
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0.0790n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from human kappa opioid receptor transfected in CHO cells after 60 mins


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50494297
PNG
(CHEMBL3086308)
Show SMILES Br.[H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC)sc1C[C@@]23[H] |r,THB:15:14:28:10.4.3|
Show InChI InChI=1S/C22H27N3OS.BrH/c1-23-21-24-18-11-22-6-7-25(12-13-2-3-13)19(17(22)10-20(18)27-21)8-14-4-5-15(26)9-16(14)22;/h4-5,9,13,17,19,26H,2-3,6-8,10-12H2,1H3,(H,23,24);1H/t17-,19+,22+;/m0./s1
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0.0840n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from human kappa opioid receptor transfected in CHO cells after 60 mins


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494300
PNG
(CHEMBL3086305)
Show SMILES [H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC(C)=O)sc1C[C@@]23[H] |r,THB:14:13:29:9.3.2|
Show InChI InChI=1S/C23H27N3O2S/c1-13(27)24-22-25-19-11-23-6-7-26(12-14-2-3-14)20(18(23)10-21(19)29-22)8-15-4-5-16(28)9-17(15)23/h4-5,9,14,18,20,28H,2-3,6-8,10-12H2,1H3,(H,24,25,27)/t18-,20+,23+/m0/s1
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0.0850n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human mu opioid receptor transfected in CHO cells after 60 mins


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494297
PNG
(CHEMBL3086308)
Show SMILES Br.[H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC)sc1C[C@@]23[H] |r,THB:15:14:28:10.4.3|
Show InChI InChI=1S/C22H27N3OS.BrH/c1-23-21-24-18-11-22-6-7-25(12-13-2-3-13)19(17(22)10-20(18)27-21)8-14-4-5-15(26)9-16(14)22;/h4-5,9,13,17,19,26H,2-3,6-8,10-12H2,1H3,(H,23,24);1H/t17-,19+,22+;/m0./s1
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0.140n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human mu opioid receptor transfected in CHO cells after 60 mins


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50494300
PNG
(CHEMBL3086305)
Show SMILES [H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC(C)=O)sc1C[C@@]23[H] |r,THB:14:13:29:9.3.2|
Show InChI InChI=1S/C23H27N3O2S/c1-13(27)24-22-25-19-11-23-6-7-26(12-14-2-3-14)20(18(23)10-21(19)29-22)8-15-4-5-16(28)9-17(15)23/h4-5,9,14,18,20,28H,2-3,6-8,10-12H2,1H3,(H,24,25,27)/t18-,20+,23+/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from human kappa opioid receptor transfected in CHO cells after 60 mins


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50135808
PNG
((-)-3-Hydroxy-N-cyclobutylmethylmorphinan S(+)-Man...)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r,TLB:16:15:4.21.5:7|
Show InChI InChI=1S/C21H29NO/c23-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-22(20)14-15-4-3-5-15/h7-8,13,15,18,20,23H,1-6,9-12,14H2/t18-,20+,21+/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human mu opioid receptor transfected in CHO cells after 60 mins


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50494297
PNG
(CHEMBL3086308)
Show SMILES Br.[H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC)sc1C[C@@]23[H] |r,THB:15:14:28:10.4.3|
Show InChI InChI=1S/C22H27N3OS.BrH/c1-23-21-24-18-11-22-6-7-25(12-13-2-3-13)19(17(22)10-20(18)27-21)8-14-4-5-15(26)9-16(14)22;/h4-5,9,13,17,19,26H,2-3,6-8,10-12H2,1H3,(H,23,24);1H/t17-,19+,22+;/m0./s1
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0.430n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-naltrindole from human delta opioid receptor transfected in CHO cells after 3 hrs


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50494300
PNG
(CHEMBL3086305)
Show SMILES [H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC(C)=O)sc1C[C@@]23[H] |r,THB:14:13:29:9.3.2|
Show InChI InChI=1S/C23H27N3O2S/c1-13(27)24-22-25-19-11-23-6-7-26(12-14-2-3-14)20(18(23)10-21(19)29-22)8-15-4-5-16(28)9-17(15)23/h4-5,9,14,18,20,28H,2-3,6-8,10-12H2,1H3,(H,24,25,27)/t18-,20+,23+/m0/s1
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0.650n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-naltrindole from human delta opioid receptor transfected in CHO cells after 3 hrs


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50494298
PNG
(CHEMBL3086307)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC)sc1C[C@@]23[H] |r,THB:15:14:28:10.3.2|
Show InChI InChI=1S/C23H29N3OS/c1-24-22-25-19-12-23-7-8-26(13-14-3-4-14)20(18(23)11-21(19)28-22)9-15-5-6-16(27-2)10-17(15)23/h5-6,10,14,18,20H,3-4,7-9,11-13H2,1-2H3,(H,24,25)/t18-,20+,23+/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-naltrindole from human delta opioid receptor transfected in CHO cells after 3 hrs


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50494301
PNG
(CHEMBL3086303)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(N)sc1C[C@@]23[H] |r,THB:15:14:27:10.3.2|
Show InChI InChI=1S/C22H27N3OS/c1-26-15-5-4-14-8-19-17-10-20-18(24-21(23)27-20)11-22(17,16(14)9-15)6-7-25(19)12-13-2-3-13/h4-5,9,13,17,19H,2-3,6-8,10-12H2,1H3,(H2,23,24)/t17-,19+,22+/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from human kappa opioid receptor transfected in CHO cells after 60 mins


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50494298
PNG
(CHEMBL3086307)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC)sc1C[C@@]23[H] |r,THB:15:14:28:10.3.2|
Show InChI InChI=1S/C23H29N3OS/c1-24-22-25-19-12-23-7-8-26(13-14-3-4-14)20(18(23)11-21(19)28-22)9-15-5-6-16(27-2)10-17(15)23/h5-6,10,14,18,20H,3-4,7-9,11-13H2,1-2H3,(H,24,25)/t18-,20+,23+/m0/s1
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3.60n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from human kappa opioid receptor transfected in CHO cells after 60 mins


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50494299
PNG
(CHEMBL3086306)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC(C)=O)sc1C[C@@]23[H] |r,THB:15:14:30:10.3.2|
Show InChI InChI=1S/C24H29N3O2S/c1-14(28)25-23-26-20-12-24-7-8-27(13-15-3-4-15)21(19(24)11-22(20)30-23)9-16-5-6-17(29-2)10-18(16)24/h5-6,10,15,19,21H,3-4,7-9,11-13H2,1-2H3,(H,25,26,28)/t19-,21+,24+/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-naltrindole from human delta opioid receptor transfected in CHO cells after 3 hrs


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50135808
PNG
((-)-3-Hydroxy-N-cyclobutylmethylmorphinan S(+)-Man...)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r,TLB:16:15:4.21.5:7|
Show InChI InChI=1S/C21H29NO/c23-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-22(20)14-15-4-3-5-15/h7-8,13,15,18,20,23H,1-6,9-12,14H2/t18-,20+,21+/m0/s1
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5.90n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-naltrindole from human delta opioid receptor transfected in CHO cells after 3 hrs


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494299
PNG
(CHEMBL3086306)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC(C)=O)sc1C[C@@]23[H] |r,THB:15:14:30:10.3.2|
Show InChI InChI=1S/C24H29N3O2S/c1-14(28)25-23-26-20-12-24-7-8-27(13-15-3-4-15)21(19(24)11-22(20)30-23)9-16-5-6-17(29-2)10-18(16)24/h5-6,10,15,19,21H,3-4,7-9,11-13H2,1-2H3,(H,25,26,28)/t19-,21+,24+/m0/s1
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6.60n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human mu opioid receptor transfected in CHO cells after 60 mins


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494301
PNG
(CHEMBL3086303)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(N)sc1C[C@@]23[H] |r,THB:15:14:27:10.3.2|
Show InChI InChI=1S/C22H27N3OS/c1-26-15-5-4-14-8-19-17-10-20-18(24-21(23)27-20)11-22(17,16(14)9-15)6-7-25(19)12-13-2-3-13/h4-5,9,13,17,19H,2-3,6-8,10-12H2,1H3,(H2,23,24)/t17-,19+,22+/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human mu opioid receptor transfected in CHO cells after 60 mins


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50494299
PNG
(CHEMBL3086306)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC(C)=O)sc1C[C@@]23[H] |r,THB:15:14:30:10.3.2|
Show InChI InChI=1S/C24H29N3O2S/c1-14(28)25-23-26-20-12-24-7-8-27(13-15-3-4-15)21(19(24)11-22(20)30-23)9-16-5-6-17(29-2)10-18(16)24/h5-6,10,15,19,21H,3-4,7-9,11-13H2,1-2H3,(H,25,26,28)/t19-,21+,24+/m0/s1
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9n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from human kappa opioid receptor transfected in CHO cells after 60 mins


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494298
PNG
(CHEMBL3086307)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC)sc1C[C@@]23[H] |r,THB:15:14:28:10.3.2|
Show InChI InChI=1S/C23H29N3OS/c1-24-22-25-19-12-23-7-8-26(13-14-3-4-14)20(18(23)11-21(19)28-22)9-15-5-6-16(27-2)10-17(15)23/h5-6,10,14,18,20H,3-4,7-9,11-13H2,1-2H3,(H,24,25)/t18-,20+,23+/m0/s1
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9.60n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human mu opioid receptor transfected in CHO cells after 60 mins


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50494301
PNG
(CHEMBL3086303)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(N)sc1C[C@@]23[H] |r,THB:15:14:27:10.3.2|
Show InChI InChI=1S/C22H27N3OS/c1-26-15-5-4-14-8-19-17-10-20-18(24-21(23)27-20)11-22(17,16(14)9-15)6-7-25(19)12-13-2-3-13/h4-5,9,13,17,19H,2-3,6-8,10-12H2,1H3,(H2,23,24)/t17-,19+,22+/m0/s1
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13n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-naltrindole from human delta opioid receptor transfected in CHO cells after 3 hrs


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494300
PNG
(CHEMBL3086305)
Show SMILES [H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC(C)=O)sc1C[C@@]23[H] |r,THB:14:13:29:9.3.2|
Show InChI InChI=1S/C23H27N3O2S/c1-13(27)24-22-25-19-11-23-6-7-26(12-14-2-3-14)20(18(23)10-21(19)29-22)8-15-4-5-16(28)9-17(15)23/h4-5,9,14,18,20,28H,2-3,6-8,10-12H2,1H3,(H,24,25,27)/t18-,20+,23+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor transfected in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50212293
PNG
((1S,9R,10R)-5-amino-20-(cyclopropylmethyl)-6-thia-...)
Show SMILES Nc1nc2C[C@]34CCN(CC5CC5)[C@H](Cc5ccc(O)cc35)[C@@H]4Cc2s1 |THB:9:8:15.21.14:22|
Show InChI InChI=1S/C21H25N3OS/c22-20-23-17-10-21-5-6-24(11-12-1-2-12)18(16(21)9-19(17)26-20)7-13-3-4-14(25)8-15(13)21/h3-4,8,12,16,18,25H,1-2,5-7,9-11H2,(H2,22,23)/t16-,18+,21+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor transfected in CHO cells assessed as inhibition of U50488-induced [35S]GTPgammaS binding after 60 min...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494297
PNG
(CHEMBL3086308)
Show SMILES Br.[H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC)sc1C[C@@]23[H] |r,THB:15:14:28:10.4.3|
Show InChI InChI=1S/C22H27N3OS.BrH/c1-23-21-24-18-11-22-6-7-25(12-13-2-3-13)19(17(22)10-20(18)27-21)8-14-4-5-15(26)9-16(14)22;/h4-5,9,13,17,19,26H,2-3,6-8,10-12H2,1H3,(H,23,24);1H/t17-,19+,22+;/m0./s1
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n/an/a 2.5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor transfected in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494297
PNG
(CHEMBL3086308)
Show SMILES Br.[H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC)sc1C[C@@]23[H] |r,THB:15:14:28:10.4.3|
Show InChI InChI=1S/C22H27N3OS.BrH/c1-23-21-24-18-11-22-6-7-25(12-13-2-3-13)19(17(22)10-20(18)27-21)8-14-4-5-15(26)9-16(14)22;/h4-5,9,13,17,19,26H,2-3,6-8,10-12H2,1H3,(H,23,24);1H/t17-,19+,22+;/m0./s1
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n/an/a 2.80n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor transfected in CHO cells assessed as inhibition of U50488-induced [35S]GTPgammaS binding after 60 min...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494300
PNG
(CHEMBL3086305)
Show SMILES [H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC(C)=O)sc1C[C@@]23[H] |r,THB:14:13:29:9.3.2|
Show InChI InChI=1S/C23H27N3O2S/c1-13(27)24-22-25-19-11-23-6-7-26(12-14-2-3-14)20(18(23)10-21(19)29-22)8-15-4-5-16(28)9-17(15)23/h4-5,9,14,18,20,28H,2-3,6-8,10-12H2,1H3,(H,24,25,27)/t18-,20+,23+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor transfected in CHO cells assessed as inhibition of U50488-induced [35S]GTPgammaS binding after 60 min...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494299
PNG
(CHEMBL3086306)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC(C)=O)sc1C[C@@]23[H] |r,THB:15:14:30:10.3.2|
Show InChI InChI=1S/C24H29N3O2S/c1-14(28)25-23-26-20-12-24-7-8-27(13-15-3-4-15)21(19(24)11-22(20)30-23)9-16-5-6-17(29-2)10-18(16)24/h5-6,10,15,19,21H,3-4,7-9,11-13H2,1-2H3,(H,25,26,28)/t19-,21+,24+/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor transfected in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494301
PNG
(CHEMBL3086303)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(N)sc1C[C@@]23[H] |r,THB:15:14:27:10.3.2|
Show InChI InChI=1S/C22H27N3OS/c1-26-15-5-4-14-8-19-17-10-20-18(24-21(23)27-20)11-22(17,16(14)9-15)6-7-25(19)12-13-2-3-13/h4-5,9,13,17,19H,2-3,6-8,10-12H2,1H3,(H2,23,24)/t17-,19+,22+/m0/s1
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n/an/a 640n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor transfected in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494298
PNG
(CHEMBL3086307)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC)sc1C[C@@]23[H] |r,THB:15:14:28:10.3.2|
Show InChI InChI=1S/C23H29N3OS/c1-24-22-25-19-12-23-7-8-26(13-14-3-4-14)20(18(23)11-21(19)28-22)9-15-5-6-16(27-2)10-17(15)23/h5-6,10,14,18,20H,3-4,7-9,11-13H2,1-2H3,(H,24,25)/t18-,20+,23+/m0/s1
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n/an/a 650n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor transfected in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50212293
PNG
((1S,9R,10R)-5-amino-20-(cyclopropylmethyl)-6-thia-...)
Show SMILES Nc1nc2C[C@]34CCN(CC5CC5)[C@H](Cc5ccc(O)cc35)[C@@H]4Cc2s1 |THB:9:8:15.21.14:22|
Show InChI InChI=1S/C21H25N3OS/c22-20-23-17-10-21-5-6-24(11-12-1-2-12)18(16(21)9-19(17)26-20)7-13-3-4-14(25)8-15(13)21/h3-4,8,12,16,18,25H,1-2,5-7,9-11H2,(H2,22,23)/t16-,18+,21+/m0/s1
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n/an/an/an/a 0.610n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintilla...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494301
PNG
(CHEMBL3086303)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(N)sc1C[C@@]23[H] |r,THB:15:14:27:10.3.2|
Show InChI InChI=1S/C22H27N3OS/c1-26-15-5-4-14-8-19-17-10-20-18(24-21(23)27-20)11-22(17,16(14)9-15)6-7-25(19)12-13-2-3-13/h4-5,9,13,17,19H,2-3,6-8,10-12H2,1H3,(H2,23,24)/t17-,19+,22+/m0/s1
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n/an/an/an/a 39n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillatio...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494297
PNG
(CHEMBL3086308)
Show SMILES Br.[H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC)sc1C[C@@]23[H] |r,THB:15:14:28:10.4.3|
Show InChI InChI=1S/C22H27N3OS.BrH/c1-23-21-24-18-11-22-6-7-25(12-13-2-3-13)19(17(22)10-20(18)27-21)8-14-4-5-15(26)9-16(14)22;/h4-5,9,13,17,19,26H,2-3,6-8,10-12H2,1H3,(H,23,24);1H/t17-,19+,22+;/m0./s1
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n/an/an/an/a 0.520n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillatio...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50494301
PNG
(CHEMBL3086303)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(N)sc1C[C@@]23[H] |r,THB:15:14:27:10.3.2|
Show InChI InChI=1S/C22H27N3OS/c1-26-15-5-4-14-8-19-17-10-20-18(24-21(23)27-20)11-22(17,16(14)9-15)6-7-25(19)12-13-2-3-13/h4-5,9,13,17,19H,2-3,6-8,10-12H2,1H3,(H2,23,24)/t17-,19+,22+/m0/s1
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n/an/an/an/a 49n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintilla...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494298
PNG
(CHEMBL3086307)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC)sc1C[C@@]23[H] |r,THB:15:14:28:10.3.2|
Show InChI InChI=1S/C23H29N3OS/c1-24-22-25-19-12-23-7-8-26(13-14-3-4-14)20(18(23)11-21(19)28-22)9-15-5-6-16(27-2)10-17(15)23/h5-6,10,14,18,20H,3-4,7-9,11-13H2,1-2H3,(H,24,25)/t18-,20+,23+/m0/s1
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n/an/an/an/a 51n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillatio...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494300
PNG
(CHEMBL3086305)
Show SMILES [H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC(C)=O)sc1C[C@@]23[H] |r,THB:14:13:29:9.3.2|
Show InChI InChI=1S/C23H27N3O2S/c1-13(27)24-22-25-19-11-23-6-7-26(12-14-2-3-14)20(18(23)10-21(19)29-22)8-15-4-5-16(28)9-17(15)23/h4-5,9,14,18,20,28H,2-3,6-8,10-12H2,1H3,(H,24,25,27)/t18-,20+,23+/m0/s1
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n/an/an/an/a 0.520n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillatio...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50494299
PNG
(CHEMBL3086306)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC(C)=O)sc1C[C@@]23[H] |r,THB:15:14:30:10.3.2|
Show InChI InChI=1S/C24H29N3O2S/c1-14(28)25-23-26-20-12-24-7-8-27(13-15-3-4-15)21(19(24)11-22(20)30-23)9-16-5-6-17(29-2)10-18(16)24/h5-6,10,15,19,21H,3-4,7-9,11-13H2,1-2H3,(H,25,26,28)/t19-,21+,24+/m0/s1
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n/an/an/an/a 140n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintilla...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50494298
PNG
(CHEMBL3086307)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC)sc1C[C@@]23[H] |r,THB:15:14:28:10.3.2|
Show InChI InChI=1S/C23H29N3OS/c1-24-22-25-19-12-23-7-8-26(13-14-3-4-14)20(18(23)11-21(19)28-22)9-15-5-6-16(27-2)10-17(15)23/h5-6,10,14,18,20H,3-4,7-9,11-13H2,1-2H3,(H,24,25)/t18-,20+,23+/m0/s1
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n/an/an/an/a 97n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintilla...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50494299
PNG
(CHEMBL3086306)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC(C)=O)sc1C[C@@]23[H] |r,THB:15:14:30:10.3.2|
Show InChI InChI=1S/C24H29N3O2S/c1-14(28)25-23-26-20-12-24-7-8-27(13-15-3-4-15)21(19(24)11-22(20)30-23)9-16-5-6-17(29-2)10-18(16)24/h5-6,10,15,19,21H,3-4,7-9,11-13H2,1-2H3,(H,25,26,28)/t19-,21+,24+/m0/s1
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n/an/an/an/a 80n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillatio...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50494297
PNG
(CHEMBL3086308)
Show SMILES Br.[H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC)sc1C[C@@]23[H] |r,THB:15:14:28:10.4.3|
Show InChI InChI=1S/C22H27N3OS.BrH/c1-23-21-24-18-11-22-6-7-25(12-13-2-3-13)19(17(22)10-20(18)27-21)8-14-4-5-15(26)9-16(14)22;/h4-5,9,13,17,19,26H,2-3,6-8,10-12H2,1H3,(H,23,24);1H/t17-,19+,22+;/m0./s1
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n/an/an/an/a 1.30n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintilla...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50494300
PNG
(CHEMBL3086305)
Show SMILES [H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC(C)=O)sc1C[C@@]23[H] |r,THB:14:13:29:9.3.2|
Show InChI InChI=1S/C23H27N3O2S/c1-13(27)24-22-25-19-11-23-6-7-26(12-14-2-3-14)20(18(23)10-21(19)29-22)8-15-4-5-16(28)9-17(15)23/h4-5,9,14,18,20,28H,2-3,6-8,10-12H2,1H3,(H,24,25,27)/t18-,20+,23+/m0/s1
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UniChem
Article
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n/an/an/an/a 3.30n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintilla...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair