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Compile Data Set for Download or QSAR

Found 41 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50036972   
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))
BDBM50105094
PNG
(1-[1-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-piperi...)
Show SMILES Clc1cc2OCOc2cc1CN1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C20H20ClN3O3/c21-15-10-19-18(26-12-27-19)9-13(15)11-23-7-5-14(6-8-23)24-17-4-2-1-3-16(17)22-20(24)25/h1-4,9-10,14H,5-8,11-12H2,(H,22,25)
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n/an/a 1.70n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105091
PNG
(2-[8-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-4-oxo-...)
Show SMILES CNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cc4OCOc4cc3Cl)CC2)C1=O
Show InChI InChI=1S/C24H27ClN4O4/c1-26-22(30)14-28-15-29(18-5-3-2-4-6-18)24(23(28)31)7-9-27(10-8-24)13-17-11-20-21(12-19(17)25)33-16-32-20/h2-6,11-12H,7-10,13-16H2,1H3,(H,26,30)
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n/an/a 2.10n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105066
PNG
(1-[1-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-piperi...)
Show SMILES Cc1ccc2[nH]c(=O)n(C3CCN(Cc4cc5OCOc5cc4Cl)CC3)c2c1
Show InChI InChI=1S/C21H22ClN3O3/c1-13-2-3-17-18(8-13)25(21(26)23-17)15-4-6-24(7-5-15)11-14-9-19-20(10-16(14)22)28-12-27-19/h2-3,8-10,15H,4-7,11-12H2,1H3,(H,23,26)
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n/an/a 2.90n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105072
PNG
(8-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-1-phenyl-...)
Show SMILES Clc1cc2OCOc2cc1CN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C21H22ClN3O3/c22-17-11-19-18(27-14-28-19)10-15(17)12-24-8-6-21(7-9-24)20(26)23-13-25(21)16-4-2-1-3-5-16/h1-5,10-11H,6-9,12-14H2,(H,23,26)
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n/an/a 5.70n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105111
PNG
(1-[1-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-piperi...)
Show SMILES Clc1cc2OCOc2cc1CN1CCC(CC1)n1c2ccccc2[nH]c(=O)c1=O
Show InChI InChI=1S/C21H20ClN3O4/c22-15-10-19-18(28-12-29-19)9-13(15)11-24-7-5-14(6-8-24)25-17-4-2-1-3-16(17)23-20(26)21(25)27/h1-4,9-10,14H,5-8,11-12H2,(H,23,26)
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n/an/a 32n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105080
PNG
(1-[1-(6-Nitro-benzo[1,3]dioxol-5-ylmethyl)-piperid...)
Show SMILES [O-][N+](=O)c1cc2OCOc2cc1CN1CCC(CC1)n1[c-]2ccccc2nc1=[OH+]
Show InChI InChI=1S/C20H19N4O5/c25-20-21-15-3-1-2-4-16(15)23(20)14-5-7-22(8-6-14)11-13-9-18-19(29-12-28-18)10-17(13)24(26)27/h1-4,9-10,14H,5-8,11-12H2/q-1/p+1
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n/an/a 37n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105089
PNG
(8-Benzo[1,3]dioxol-5-ylmethyl-1-phenyl-1,3,8-triaz...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C21H23N3O3/c25-20-21(24(14-22-20)17-4-2-1-3-5-17)8-10-23(11-9-21)13-16-6-7-18-19(12-16)27-15-26-18/h1-7,12H,8-11,13-15H2,(H,22,25)
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n/an/a 56n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105076
PNG
(8-(3-Phenoxy-benzyl)-1-phenyl-1,3,8-triaza-spiro[4...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(Cc2cccc(Oc3ccccc3)c2)CC1
Show InChI InChI=1S/C26H27N3O2/c30-25-26(29(20-27-25)22-9-3-1-4-10-22)14-16-28(17-15-26)19-21-8-7-13-24(18-21)31-23-11-5-2-6-12-23/h1-13,18H,14-17,19-20H2,(H,27,30)
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n/an/a 101n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105088
PNG
(1-Phenyl-8-[1,3,4]thiadiazolo[3,4-a]pyridazin-6-yl...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(Cc2ccc3nsnc3c2)CC1
Show InChI InChI=1S/C20H21N5OS/c26-19-20(25(14-21-19)16-4-2-1-3-5-16)8-10-24(11-9-20)13-15-6-7-17-18(12-15)23-27-22-17/h1-7,12H,8-11,13-14H2,(H,21,26)
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n/an/a 104n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105106
PNG
(1-[1-(2-Chloro-4-methyl-benzyl)-piperidin-4-yl]-1,...)
Show SMILES Cc1ccc(CN2CCC(CC2)n2c3ccccc3[nH]c2=O)c(Cl)c1
Show InChI InChI=1S/C20H22ClN3O/c1-14-6-7-15(17(21)12-14)13-23-10-8-16(9-11-23)24-19-5-3-2-4-18(19)22-20(24)25/h2-7,12,16H,8-11,13H2,1H3,(H,22,25)
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n/an/a 270n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105061
PNG
(4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidin...)
Show SMILES Clc1cc2OCOc2cc1COC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C21H20ClN3O5/c22-15-10-19-18(29-12-30-19)9-13(15)11-28-21(27)24-7-5-14(6-8-24)25-17-4-2-1-3-16(17)23-20(25)26/h1-4,9-10,14H,5-8,11-12H2,(H,23,26)
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n/an/a 284n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105086
PNG
(1-[1-(6-Nitro-benzo[1,3]dioxol-5-ylmethyl)-1,2,3,6...)
Show SMILES [O-][N+](=O)c1cc2OCOc2cc1CN1CCC(=CC1)n1[c-]2ccccc2nc1=[OH+] |c:18|
Show InChI InChI=1S/C20H17N4O5/c25-20-21-15-3-1-2-4-16(15)23(20)14-5-7-22(8-6-14)11-13-9-18-19(29-12-28-18)10-17(13)24(26)27/h1-5,9-10H,6-8,11-12H2/q-1/p+1
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n/an/a 311n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105090
PNG
(3-Methylcarbamoylmethyl-4-oxo-1-phenyl-1,3,8-triaz...)
Show SMILES CNC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)OCc2cc3OCOc3cc2Cl)C1=O
Show InChI InChI=1S/C25H27ClN4O6/c1-27-22(31)13-29-15-30(18-5-3-2-4-6-18)25(23(29)32)7-9-28(10-8-25)24(33)34-14-17-11-20-21(12-19(17)26)36-16-35-20/h2-6,11-12H,7-10,13-16H2,1H3,(H,27,31)
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n/an/a 333n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105070
PNG
(1-{3-[(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-amino...)
Show SMILES Clc1cc2OCOc2cc1CNCCCn1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C18H18ClN3O3/c19-13-9-17-16(24-11-25-17)8-12(13)10-20-6-3-7-22-15-5-2-1-4-14(15)21-18(22)23/h1-2,4-5,8-9,20H,3,6-7,10-11H2,(H,21,23)
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n/an/a 507n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105093
PNG
(4-Oxo-1-phenyl-1,3,8-triaza-spiro[4.5]decane-8-car...)
Show SMILES O=C(OC1CCc2ccccc12)N1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H25N3O3/c27-21-23(26(16-24-21)18-7-2-1-3-8-18)12-14-25(15-13-23)22(28)29-20-11-10-17-6-4-5-9-19(17)20/h1-9,20H,10-16H2,(H,24,27)
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n/an/a 617n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105075
PNG
(4-(6-Methyl-2-oxo-2,3-dihydro-benzoimidazol-1-yl)-...)
Show SMILES Cc1ccc2[nH]c(=O)n(C3CCN(CC3)C(=O)OCc3cc4OCOc4cc3Cl)c2c1
Show InChI InChI=1S/C22H22ClN3O5/c1-13-2-3-17-18(8-13)26(21(27)24-17)15-4-6-25(7-5-15)22(28)29-11-14-9-19-20(10-16(14)23)31-12-30-19/h2-3,8-10,15H,4-7,11-12H2,1H3,(H,24,27)
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n/an/a 797n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50334150
PNG
(1-(1-(4,4-bis(4-fluorophenyl)butyl)piperidin-4-yl)...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
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n/an/a 990n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105095
PNG
(2-(5-Bromo-1H-indol-3-yl)-1-[4-(7-nitro-benzo[1,2,...)
Show SMILES [O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)Cc2c[nH]c3ccc(Br)cc23)c2[n-][o+]nc12
Show InChI InChI=1S/C20H17BrN6O4/c21-13-1-2-15-14(10-13)12(11-22-15)9-18(28)26-7-5-25(6-8-26)16-3-4-17(27(29)30)20-19(16)23-31-24-20/h1-4,10-11,22H,5-9H2
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n/an/a 1.01E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105116
PNG
(4-(2,3-Dioxo-3,4-dihydro-2H-quinoxalin-1-yl)-piper...)
Show SMILES Clc1cc2OCOc2cc1COC(=O)N1CCC(CC1)n1c2ccccc2[nH]c(=O)c1=O
Show InChI InChI=1S/C22H20ClN3O6/c23-15-10-19-18(31-12-32-19)9-13(15)11-30-22(29)25-7-5-14(6-8-25)26-17-4-2-1-3-16(17)24-20(27)21(26)28/h1-4,9-10,14H,5-8,11-12H2,(H,24,27)
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n/an/a 1.06E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105063
PNG
(1-{1-[2-(4,5-Dimethoxy-2-nitro-phenyl)-acetyl]-pip...)
Show SMILES COc1cc(CC(=O)N2CCC(CC2)n2[c-]3ccccc3nc2=[OH+])c(cc1OC)[N+]([O-])=O
Show InChI InChI=1S/C22H23N4O6/c1-31-19-11-14(18(26(29)30)13-20(19)32-2)12-21(27)24-9-7-15(8-10-24)25-17-6-4-3-5-16(17)23-22(25)28/h3-6,11,13,15H,7-10,12H2,1-2H3/q-1/p+1
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n/an/a 1.32E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105062
PNG
(4-Oxo-1-phenyl-1,3,8-triaza-spiro[4.5]decane-8-car...)
Show SMILES O=C(OCc1ccc2nsnc2c1)N1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C21H21N5O3S/c27-19-21(26(14-22-19)16-4-2-1-3-5-16)8-10-25(11-9-21)20(28)29-13-15-6-7-17-18(12-15)24-30-23-17/h1-7,12H,8-11,13-14H2,(H,22,27)
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n/an/a 1.48E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105071
PNG
(CHEMBL333843 | [3-(2-Oxo-2,3-dihydro-benzoimidazol...)
Show SMILES Clc1cc2OCOc2cc1COC(=O)NCCCn1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C19H18ClN3O5/c20-13-9-17-16(27-11-28-17)8-12(13)10-26-19(25)21-6-3-7-23-15-5-2-1-4-14(15)22-18(23)24/h1-2,4-5,8-9H,3,6-7,10-11H2,(H,21,25)(H,22,24)
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n/an/a 1.74E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM22199
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2E)-3-...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(C\C=C\c2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H30F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-15,28H,16-22H2/b7-4+
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n/an/a 1.77E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105084
PNG
(4-Oxo-1-phenyl-1,3,8-triaza-spiro[4.5]decane-8-car...)
Show SMILES O=C(OCc1cccc(Oc2ccccc2)c1)N1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C27H27N3O4/c31-25-27(30(20-28-25)22-9-3-1-4-10-22)14-16-29(17-15-27)26(32)33-19-21-8-7-13-24(18-21)34-23-11-5-2-6-12-23/h1-13,18H,14-17,19-20H2,(H,28,31)
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n/an/a 1.81E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105105
PNG
(CHEMBL116463 | {1-[4,4-Bis-(4-fluoro-phenyl)-butyl...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCC(CC1)NC(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C31H33F2N3O2/c32-27-11-7-25(8-12-27)30(26-9-13-28(33)14-10-26)2-1-18-36-19-15-29(16-20-36)35-31(37)38-21-17-23-3-5-24(22-34)6-4-23/h3-14,29-30H,1-2,15-21H2,(H,35,37)
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n/an/a 1.98E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM22165
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
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n/an/a 2.14E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105099
PNG
(4-Oxo-1-phenyl-1,3,8-triaza-spiro[4.5]decane-8-car...)
Show SMILES Clc1cc2OCOc2cc1COC(=O)N1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C22H22ClN3O5/c23-17-11-19-18(30-14-31-19)10-15(17)12-29-21(28)25-8-6-22(7-9-25)20(27)24-13-26(22)16-4-2-1-3-5-16/h1-5,10-11H,6-9,12-14H2,(H,24,27)
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n/an/a 2.15E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105107
PNG
(1-{4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazin-1...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)CCCc1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C30H34F2N2O/c31-27-15-11-25(12-16-27)29(26-13-17-28(32)18-14-26)9-5-19-33-20-22-34(23-21-33)30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29H,4-5,8-10,19-23H2
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n/an/a 2.15E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105114
PNG
(1-{4-[3-(4-Chloro-phenoxy)-benzyl]-piperazin-1-yl}...)
Show SMILES COc1ccc(SCCC(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)cc1
Show InChI InChI=1S/C27H29ClN2O3S/c1-32-23-9-11-26(12-10-23)34-18-13-27(31)30-16-14-29(15-17-30)20-21-3-2-4-25(19-21)33-24-7-5-22(28)6-8-24/h2-12,19H,13-18,20H2,1H3
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n/an/a 2.20E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105077
PNG
(4-Oxo-1-phenyl-1,3,8-triaza-spiro[4.5]decane-8-car...)
Show SMILES O=C(OCc1ccc2OCOc2c1)N1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C22H23N3O5/c26-20-22(25(14-23-20)17-4-2-1-3-5-17)8-10-24(11-9-22)21(27)28-13-16-6-7-18-19(12-16)30-15-29-18/h1-7,12H,8-11,13-15H2,(H,23,26)
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n/an/a 2.24E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105087
PNG
(4-Oxo-1-phenyl-1,3,8-triaza-spiro[4.5]decane-8-car...)
Show SMILES O=C(NCc1ccc2OCOc2c1)N1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C22H24N4O4/c27-20-22(26(14-24-20)17-4-2-1-3-5-17)8-10-25(11-9-22)21(28)23-13-16-6-7-18-19(12-16)30-15-29-18/h1-7,12H,8-11,13-15H2,(H,23,28)(H,24,27)
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n/an/a 2.28E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105103
PNG
(1-{4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazin-1...)
Show SMILES Fc1ccc(CCC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
Show InChI InChI=1S/C29H31F3N2O/c30-25-10-3-22(4-11-25)5-16-29(35)34-20-18-33(19-21-34)17-1-2-28(23-6-12-26(31)13-7-23)24-8-14-27(32)15-9-24/h3-4,6-15,28H,1-2,5,16-21H2
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n/an/a 2.82E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105073
PNG
(4-Oxo-1-phenyl-1,3,8-triaza-spiro[4.5]decane-8-car...)
Show SMILES O=C(OCc1cccnc1)N1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C20H22N4O3/c25-18-20(24(15-22-18)17-6-2-1-3-7-17)8-11-23(12-9-20)19(26)27-14-16-5-4-10-21-13-16/h1-7,10,13H,8-9,11-12,14-15H2,(H,22,25)
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n/an/a 3.55E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105112
PNG
(1-[4-(3-Benzyloxy-4-methoxy-benzyl)-piperazin-1-yl...)
Show SMILES COc1ccc(CN2CCN(CC2)C(=O)CCn2cc(C)c3ccccc23)cc1OCc1ccccc1
Show InChI InChI=1S/C31H35N3O3/c1-24-21-34(28-11-7-6-10-27(24)28)15-14-31(35)33-18-16-32(17-19-33)22-26-12-13-29(36-2)30(20-26)37-23-25-8-4-3-5-9-25/h3-13,20-21H,14-19,22-23H2,1-2H3
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n/an/a 3.58E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105078
PNG
(1-{1-[3-(4,5-Dimethoxy-2-nitro-phenyl)-acryloyl]-p...)
Show SMILES COc1cc(\C=C\C(=O)N2CCC(CC2)n2[c-]3ccccc3nc2=[OH+])c(cc1OC)[N+]([O-])=O
Show InChI InChI=1S/C23H23N4O6/c1-32-20-13-15(19(27(30)31)14-21(20)33-2)7-8-22(28)25-11-9-16(10-12-25)26-18-6-4-3-5-17(18)24-23(26)29/h3-8,13-14,16H,9-12H2,1-2H3/q-1/p+1/b8-7+
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n/an/a 4.03E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105102
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES CCOc1ccc(CCNC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
Show InChI InChI=1S/C31H37F2N3O2/c1-2-38-29-15-5-24(6-16-29)17-18-34-31(37)36-22-20-35(21-23-36)19-3-4-30(25-7-11-27(32)12-8-25)26-9-13-28(33)14-10-26/h5-16,30H,2-4,17-23H2,1H3,(H,34,37)
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n/an/a 4.12E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105101
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(CCOC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
Show InChI InChI=1S/C29H31F3N2O2/c30-25-9-3-22(4-10-25)15-21-36-29(35)34-19-17-33(18-20-34)16-1-2-28(23-5-11-26(31)12-6-23)24-7-13-27(32)14-8-24/h3-14,28H,1-2,15-21H2
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n/an/a 4.23E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105082
PNG
(4-Oxo-1-phenyl-1,3,8-triaza-spiro[4.5]decane-8-car...)
Show SMILES [O-][N+](=O)c1cc2OCOc2cc1COC(=O)N1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C22H22N4O7/c27-20-22(25(13-23-20)16-4-2-1-3-5-16)6-8-24(9-7-22)21(28)31-12-15-10-18-19(33-14-32-18)11-17(15)26(29)30/h1-5,10-11H,6-9,12-14H2,(H,23,27)
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n/an/a 5.07E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105083
PNG
(3-Carboxymethyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[...)
Show SMILES OC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)OCc2cc3OCOc3cc2Cl)C1=O
Show InChI InChI=1S/C24H24ClN3O7/c25-18-11-20-19(34-15-35-20)10-16(18)13-33-23(32)26-8-6-24(7-9-26)22(31)27(12-21(29)30)14-28(24)17-4-2-1-3-5-17/h1-5,10-11H,6-9,12-15H2,(H,29,30)
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n/an/a 6.57E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105064
PNG
(4-Methoxy-5-[4-(2-phenylamino-benzoyl)-piperazine-...)
Show SMILES COC(=O)c1csc(c1OC)S(=O)(=O)N1CCN(CC1)C(=O)c1ccccc1Nc1ccccc1
Show InChI InChI=1S/C24H25N3O6S2/c1-32-21-19(23(29)33-2)16-34-24(21)35(30,31)27-14-12-26(13-15-27)22(28)18-10-6-7-11-20(18)25-17-8-4-3-5-9-17/h3-11,16,25H,12-15H2,1-2H3
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n/an/a 7.24E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50017702
PNG
(1-(bis(4-fluorophenyl)methyl)-4-cinnamylpiperazine...)
Show SMILES Fc1ccc(cc1)C(N1CCN(C\C=C\c2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+
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n/an/a 9.48E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair