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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50034166   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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0.153n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50346474
PNG
((R)-4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidi...)
Show SMILES COC(=O)N1CCN([C@H](CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1
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0.502n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50358169
PNG
(CHEMBL1921845)
Show SMILES NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccc(F)c3)cc2)c(F)c1
Show InChI InChI=1S/C24H22F2N2O2/c25-19-4-1-3-17(13-19)22-5-2-12-28(22)15-16-6-9-20(10-7-16)30-23-11-8-18(24(27)29)14-21(23)26/h1,3-4,6-11,13-14,22H,2,5,12,15H2,(H2,27,29)/t22-/m0/s1
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0.565n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50358168
PNG
(CHEMBL1921844)
Show SMILES NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccc(F)c3)cc2)c(F)c1
Show InChI InChI=1S/C24H22F2N2O2/c25-19-4-1-3-17(13-19)22-5-2-12-28(22)15-16-6-9-20(10-7-16)30-23-11-8-18(24(27)29)14-21(23)26/h1,3-4,6-11,13-14,22H,2,5,12,15H2,(H2,27,29)
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0.617n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50358165
PNG
(CHEMBL1921841)
Show SMILES NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)c(Cl)c1
Show InChI InChI=1S/C23H22ClN3O2/c24-20-13-17(23(25)28)7-10-22(20)29-19-8-5-16(6-9-19)15-27-12-2-4-21(27)18-3-1-11-26-14-18/h1,3,5-11,13-14,21H,2,4,12,15H2,(H2,25,28)
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0.622n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50358166
PNG
(CHEMBL1921842)
Show SMILES NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c(Cl)c1
Show InChI InChI=1S/C23H22ClN3O2/c24-20-13-17(23(25)28)7-10-22(20)29-19-8-5-16(6-9-19)15-27-12-2-4-21(27)18-3-1-11-26-14-18/h1,3,5-11,13-14,21H,2,4,12,15H2,(H2,25,28)/t21-/m0/s1
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0.722n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50358171
PNG
(CHEMBL1921847)
Show SMILES Cc1cc(C)cc(c1)[C@@H]1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1
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0.949n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50358161
PNG
(CHEMBL1921850)
Show SMILES CC1(C)CN(Cc2ccc(Oc3ccc(cn3)C(N)=O)cc2)[C@@H]1c1ccccc1
Show InChI InChI=1S/C24H25N3O2/c1-24(2)16-27(22(24)18-6-4-3-5-7-18)15-17-8-11-20(12-9-17)29-21-13-10-19(14-26-21)23(25)28/h3-14,22H,15-16H2,1-2H3,(H2,25,28)/t22-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50358160
PNG
(CHEMBL1921849)
Show SMILES CC1(C)CN(Cc2ccc(Oc3ccc(cn3)C(N)=O)cc2)C1c1ccccc1
Show InChI InChI=1S/C24H25N3O2/c1-24(2)16-27(22(24)18-6-4-3-5-7-18)15-17-8-11-20(12-9-17)29-21-13-10-19(14-26-21)23(25)28/h3-14,22H,15-16H2,1-2H3,(H2,25,28)
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1.40n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50358164
PNG
(CHEMBL1921840)
Show SMILES NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)nc1
Show InChI InChI=1S/C22H22N4O2/c23-22(27)18-7-10-21(25-14-18)28-19-8-5-16(6-9-19)15-26-12-2-4-20(26)17-3-1-11-24-13-17/h1,3,5-11,13-14,20H,2,4,12,15H2,(H2,23,27)
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1.5n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50219916
PNG
(6-(4-((benzylamino)methyl)phenoxy)nicotinamide | C...)
Show SMILES NC(=O)c1ccc(Oc2ccc(CNCc3ccccc3)cc2)nc1
Show InChI InChI=1S/C20H19N3O2/c21-20(24)17-8-11-19(23-14-17)25-18-9-6-16(7-10-18)13-22-12-15-4-2-1-3-5-15/h1-11,14,22H,12-13H2,(H2,21,24)
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1.80n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50358163
PNG
(CHEMBL1921839)
Show SMILES NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3ccccc3)cc2)nc1
Show InChI InChI=1S/C23H23N3O2/c24-23(27)19-10-13-22(25-15-19)28-20-11-8-17(9-12-20)16-26-14-4-7-21(26)18-5-2-1-3-6-18/h1-3,5-6,8-13,15,21H,4,7,14,16H2,(H2,24,27)
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9.20n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50358172
PNG
(CHEMBL1921848)
Show SMILES Cc1cc(C)cc(c1)[C@H]1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m1/s1
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14n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50358162
PNG
(CHEMBL1921851)
Show SMILES CC1(C)CN(Cc2ccc(Oc3ccc(cn3)C(N)=O)cc2)[C@H]1c1ccccc1
Show InChI InChI=1S/C24H25N3O2/c1-24(2)16-27(22(24)18-6-4-3-5-7-18)15-17-8-11-20(12-9-17)29-21-13-10-19(14-26-21)23(25)28/h3-14,22H,15-16H2,1-2H3,(H2,25,28)/t22-/m0/s1
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27n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50358167
PNG
(CHEMBL1921843)
Show SMILES NC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccnc3)cc2)c(Cl)c1
Show InChI InChI=1S/C23H22ClN3O2/c24-20-13-17(23(25)28)7-10-22(20)29-19-8-5-16(6-9-19)15-27-12-2-4-21(27)18-3-1-11-26-14-18/h1,3,5-11,13-14,21H,2,4,12,15H2,(H2,25,28)/t21-/m1/s1
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45n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50358170
PNG
(CHEMBL1921846)
Show SMILES NC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccc(F)c3)cc2)c(F)c1
Show InChI InChI=1S/C24H22F2N2O2/c25-19-4-1-3-17(13-19)22-5-2-12-28(22)15-16-6-9-20(10-7-16)30-23-11-8-18(24(27)29)14-21(23)26/h1,3-4,6-11,13-14,22H,2,5,12,15H2,(H2,27,29)/t22-/m1/s1
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54n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 54: 8000-12 (2011)


Article DOI: 10.1021/jm200789r
BindingDB Entry DOI: 10.7270/Q29C6XVV
More data for this
Ligand-Target Pair