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Compile Data Set for Download or QSAR

Found 318 hits with Last Name = 'mangano' and Initial = 't'   
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
5-hydroxytryptamine receptor 5A


(Homo sapiens (Human))
BDBM50585913
PNG
(CHEMBL5093295)
Show SMILES Clc1ccc(CNC[C@H]2CCn3ccnc3C2)c2ncccc12 |r|
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1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-5-CT from human 5-HT5A receptor at 32 uM incubated for 2 hr by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 5A


(Homo sapiens (Human))
BDBM50585914
PNG
(CHEMBL5079273)
Show SMILES Clc1ccc(CNCCc2cccnc2)c2ncccc12
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2.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-5-CT from human 5-HT5A receptor at 1 uM incubated for 2 hr by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 5A


(Homo sapiens (Human))
BDBM50585912
PNG
(CHEMBL5075486)
Show SMILES Clc1ccc(CNC[C@@H]2CCCS(=O)(=O)C2)c2ncccc12 |r|
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3.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-5-CT from human 5-HT5A receptor at 32 uM incubated for 2 hr by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 5A


(Homo sapiens (Human))
BDBM50585909
PNG
(CHEMBL5089996)
Show SMILES CN1CC[C@H](CNCc2ccc(Cl)c3cccnc23)CC1=O |r|
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4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-5-CT from human 5-HT5A receptor at 32 uM incubated for 2 hr by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 5A


(Homo sapiens (Human))
BDBM50585910
PNG
(CHEMBL5094012)
Show SMILES Clc1ccc(CNC[C@@H]2CN(C3CC3)C(=O)C2)c2ncccc12 |r|
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6.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-5-CT from human 5-HT5A receptor at 32 uM incubated for 2 hr by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 5A


(Homo sapiens (Human))
BDBM50585911
PNG
(CHEMBL5093969)
Show SMILES Clc1ccc(CNCC[C@@H]2CCOC2)c2ncccc12 |r|
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6.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-5-CT from human 5-HT5A receptor at 32 uM incubated for 2 hr by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265482
PNG
(CHEMBL4071661)
Show SMILES OC(CNCc1ccc(Cl)cc1Cl)c1cccc(O)c1
Show InChI InChI=1S/C15H15Cl2NO2/c16-12-5-4-11(14(17)7-12)8-18-9-15(20)10-2-1-3-13(19)6-10/h1-7,15,18-20H,8-9H2
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83n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265482
PNG
(CHEMBL4071661)
Show SMILES OC(CNCc1ccc(Cl)cc1Cl)c1cccc(O)c1
Show InChI InChI=1S/C15H15Cl2NO2/c16-12-5-4-11(14(17)7-12)8-18-9-15(20)10-2-1-3-13(19)6-10/h1-7,15,18-20H,8-9H2
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90n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 5A


(Homo sapiens (Human))
BDBM50585918
PNG
(CHEMBL5078567)
Show SMILES CN(C)S(=O)(=O)C1(CNCc2ccc(Cl)c3cccnc23)CC1
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107n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-5-CT from human 5-HT5A receptor incubated for 2 hr by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265524
PNG
(CHEMBL4072651)
Show SMILES CC(N(C)Cc1nccn1CC(F)(F)F)c1cccc(O)c1
Show InChI InChI=1S/C15H18F3N3O/c1-11(12-4-3-5-13(22)8-12)20(2)9-14-19-6-7-21(14)10-15(16,17)18/h3-8,11,22H,9-10H2,1-2H3
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151n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265524
PNG
(CHEMBL4072651)
Show SMILES CC(N(C)Cc1nccn1CC(F)(F)F)c1cccc(O)c1
Show InChI InChI=1S/C15H18F3N3O/c1-11(12-4-3-5-13(22)8-12)20(2)9-14-19-6-7-21(14)10-15(16,17)18/h3-8,11,22H,9-10H2,1-2H3
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151n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265525
PNG
(CHEMBL4092454)
Show SMILES CC(NCc1nccn1C)c1cccc(O)c1
Show InChI InChI=1S/C13H17N3O/c1-10(11-4-3-5-12(17)8-11)15-9-13-14-6-7-16(13)2/h3-8,10,15,17H,9H2,1-2H3
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155n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265525
PNG
(CHEMBL4092454)
Show SMILES CC(NCc1nccn1C)c1cccc(O)c1
Show InChI InChI=1S/C13H17N3O/c1-10(11-4-3-5-12(17)8-11)15-9-13-14-6-7-16(13)2/h3-8,10,15,17H,9H2,1-2H3
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160n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 5A


(Homo sapiens (Human))
BDBM50585915
PNG
(CHEMBL5082151)
Show SMILES CN(C)S(=O)(=O)CCNCc1ccc(Cl)c2cccnc12
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208n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-5-CT from human 5-HT5A receptor at 1 uM incubated for 2 hr by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 5A


(Homo sapiens (Human))
BDBM50585919
PNG
(CHEMBL5090584)
Show SMILES CN(C)S(=O)(=O)CCNCc1cccc2cccnc12
PDB

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229n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-5-CT from human 5-HT5A receptor incubated for 2 hr by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265478
PNG
(CHEMBL3484893)
Show SMILES COc1ccc(CNCC(O)c2cccc(O)c2)cc1Br
Show InChI InChI=1S/C16H18BrNO3/c1-21-16-6-5-11(7-14(16)17)9-18-10-15(20)12-3-2-4-13(19)8-12/h2-8,15,18-20H,9-10H2,1H3
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229n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265482
PNG
(CHEMBL4071661)
Show SMILES OC(CNCc1ccc(Cl)cc1Cl)c1cccc(O)c1
Show InChI InChI=1S/C15H15Cl2NO2/c16-12-5-4-11(14(17)7-12)8-18-9-15(20)10-2-1-3-13(19)6-10/h1-7,15,18-20H,8-9H2
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230n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Antagonist activity at KOR (unknown origin) expressed in HTLA cells assessed as inhibition of Sal A-induced beta-arrestin recruitment preincubated fo...


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265478
PNG
(CHEMBL3484893)
Show SMILES COc1ccc(CNCC(O)c2cccc(O)c2)cc1Br
Show InChI InChI=1S/C16H18BrNO3/c1-21-16-6-5-11(7-14(16)17)9-18-10-15(20)12-3-2-4-13(19)8-12/h2-8,15,18-20H,9-10H2,1H3
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230n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265482
PNG
(CHEMBL4071661)
Show SMILES OC(CNCc1ccc(Cl)cc1Cl)c1cccc(O)c1
Show InChI InChI=1S/C15H15Cl2NO2/c16-12-5-4-11(14(17)7-12)8-18-9-15(20)10-2-1-3-13(19)6-10/h1-7,15,18-20H,8-9H2
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234n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Antagonist activity at KOR (unknown origin) expressed in HTLA cells assessed as inhibition of Sal A-induced beta-arrestin recruitment preincubated fo...


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 5A


(Homo sapiens (Human))
BDBM50585920
PNG
(CHEMBL5092524)
Show SMILES CN(C)S(=O)(=O)CCNCc1ccc(F)c2cccnc12
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271n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-5-CT from human 5-HT5A receptor incubated for 2 hr by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265477
PNG
(CHEMBL4084706)
Show SMILES Cc1ncsc1CN1CCCCC1CCc1cccc(O)c1
Show InChI InChI=1S/C18H24N2OS/c1-14-18(22-13-19-14)12-20-10-3-2-6-16(20)9-8-15-5-4-7-17(21)11-15/h4-5,7,11,13,16,21H,2-3,6,8-10,12H2,1H3
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347n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265477
PNG
(CHEMBL4084706)
Show SMILES Cc1ncsc1CN1CCCCC1CCc1cccc(O)c1
Show InChI InChI=1S/C18H24N2OS/c1-14-18(22-13-19-14)12-20-10-3-2-6-16(20)9-8-15-5-4-7-17(21)11-15/h4-5,7,11,13,16,21H,2-3,6,8-10,12H2,1H3
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350n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265518
PNG
(CHEMBL4078777)
Show SMILES Cc1ccc(o1)C(CNC(=O)c1oc2ccccc2c1C)N1CCCC1
Show InChI InChI=1S/C21H24N2O3/c1-14-9-10-19(25-14)17(23-11-5-6-12-23)13-22-21(24)20-15(2)16-7-3-4-8-18(16)26-20/h3-4,7-10,17H,5-6,11-13H2,1-2H3,(H,22,24)
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363n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265518
PNG
(CHEMBL4078777)
Show SMILES Cc1ccc(o1)C(CNC(=O)c1oc2ccccc2c1C)N1CCCC1
Show InChI InChI=1S/C21H24N2O3/c1-14-9-10-19(25-14)17(23-11-5-6-12-23)13-22-21(24)20-15(2)16-7-3-4-8-18(16)26-20/h3-4,7-10,17H,5-6,11-13H2,1-2H3,(H,22,24)
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380n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265507
PNG
(CHEMBL4066432)
Show SMILES Oc1ccc(CCC2CCCCN2Cc2ccc(Cl)o2)cc1
Show InChI InChI=1S/C18H22ClNO2/c19-18-11-10-17(22-18)13-20-12-2-1-3-15(20)7-4-14-5-8-16(21)9-6-14/h5-6,8-11,15,21H,1-4,7,12-13H2
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500n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265507
PNG
(CHEMBL4066432)
Show SMILES Oc1ccc(CCC2CCCCN2Cc2ccc(Cl)o2)cc1
Show InChI InChI=1S/C18H22ClNO2/c19-18-11-10-17(22-18)13-20-12-2-1-3-15(20)7-4-14-5-8-16(21)9-6-14/h5-6,8-11,15,21H,1-4,7,12-13H2
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501n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265476
PNG
(CHEMBL1701606)
Show SMILES Cc1c(oc2ccc(Cl)cc12)C(=O)NCC(N1CCCC1)c1ccco1
Show InChI InChI=1S/C20H21ClN2O3/c1-13-15-11-14(21)6-7-17(15)26-19(13)20(24)22-12-16(18-5-4-10-25-18)23-8-2-3-9-23/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H,22,24)
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513n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265476
PNG
(CHEMBL1701606)
Show SMILES Cc1c(oc2ccc(Cl)cc12)C(=O)NCC(N1CCCC1)c1ccco1
Show InChI InChI=1S/C20H21ClN2O3/c1-13-15-11-14(21)6-7-17(15)26-19(13)20(24)22-12-16(18-5-4-10-25-18)23-8-2-3-9-23/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H,22,24)
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520n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265475
PNG
(CHEMBL4104275)
Show SMILES CCN(Cc1csc(C)n1)C(C)c1cccc(O)c1
Show InChI InChI=1S/C15H20N2OS/c1-4-17(9-14-10-19-12(3)16-14)11(2)13-6-5-7-15(18)8-13/h5-8,10-11,18H,4,9H2,1-3H3
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562n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265475
PNG
(CHEMBL4104275)
Show SMILES CCN(Cc1csc(C)n1)C(C)c1cccc(O)c1
Show InChI InChI=1S/C15H20N2OS/c1-4-17(9-14-10-19-12(3)16-14)11(2)13-6-5-7-15(18)8-13/h5-8,10-11,18H,4,9H2,1-3H3
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562n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 5A


(Homo sapiens (Human))
BDBM50585916
PNG
(CHEMBL5085238)
Show SMILES O=S1(=O)CC[C@@H](CNCc2cccc3cccnc23)C1 |r|
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570n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-5-CT from human 5-HT5A receptor at 1 uM incubated for 2 hr by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265458
PNG
(CHEMBL4077345)
Show SMILES Cc1ccc(o1)C(CNC(=O)c1oc2ccc(F)cc2c1C)N1CCCC1
Show InChI InChI=1S/C21H23FN2O3/c1-13-5-7-19(26-13)17(24-9-3-4-10-24)12-23-21(25)20-14(2)16-11-15(22)6-8-18(16)27-20/h5-8,11,17H,3-4,9-10,12H2,1-2H3,(H,23,25)
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646n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265458
PNG
(CHEMBL4077345)
Show SMILES Cc1ccc(o1)C(CNC(=O)c1oc2ccc(F)cc2c1C)N1CCCC1
Show InChI InChI=1S/C21H23FN2O3/c1-13-5-7-19(26-13)17(24-9-3-4-10-24)12-23-21(25)20-14(2)16-11-15(22)6-8-18(16)27-20/h5-8,11,17H,3-4,9-10,12H2,1-2H3,(H,23,25)
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660n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265508
PNG
(CHEMBL4101810)
Show SMILES Oc1cccc(CNCc2cc3ccccc3[nH]2)c1
Show InChI InChI=1S/C16H16N2O/c19-15-6-3-4-12(8-15)10-17-11-14-9-13-5-1-2-7-16(13)18-14/h1-9,17-19H,10-11H2
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676n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 5A


(Homo sapiens (Human))
BDBM50585917
PNG
(CHEMBL5091270)
Show SMILES O=S1(=O)CCC[C@@H](CNCc2cccc3cccnc23)C1 |r|
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705n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-5-CT from human 5-HT5A receptor at 1 uM incubated for 2 hr by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265457
PNG
(CHEMBL4083805)
Show SMILES COc1ccc2oc(C(=O)NCC(N3CCCC3)c3ccco3)c(C)c2c1
Show InChI InChI=1S/C21H24N2O4/c1-14-16-12-15(25-2)7-8-18(16)27-20(14)21(24)22-13-17(19-6-5-11-26-19)23-9-3-4-10-23/h5-8,11-12,17H,3-4,9-10,13H2,1-2H3,(H,22,24)
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708n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265508
PNG
(CHEMBL4101810)
Show SMILES Oc1cccc(CNCc2cc3ccccc3[nH]2)c1
Show InChI InChI=1S/C16H16N2O/c19-15-6-3-4-12(8-15)10-17-11-14-9-13-5-1-2-7-16(13)18-14/h1-9,17-19H,10-11H2
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710n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265457
PNG
(CHEMBL4083805)
Show SMILES COc1ccc2oc(C(=O)NCC(N3CCCC3)c3ccco3)c(C)c2c1
Show InChI InChI=1S/C21H24N2O4/c1-14-16-12-15(25-2)7-8-18(16)27-20(14)21(24)22-13-17(19-6-5-11-26-19)23-9-3-4-10-23/h5-8,11-12,17H,3-4,9-10,13H2,1-2H3,(H,22,24)
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720n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265456
PNG
(CHEMBL4063789)
Show SMILES O=C(NC[C@H](N1CCCC1)c1ccco1)c1cc2ccccc2o1 |r|
Show InChI InChI=1S/C19H20N2O3/c22-19(18-12-14-6-1-2-7-16(14)24-18)20-13-15(17-8-5-11-23-17)21-9-3-4-10-21/h1-2,5-8,11-12,15H,3-4,9-10,13H2,(H,20,22)/t15-/m0/s1
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912n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265456
PNG
(CHEMBL4063789)
Show SMILES O=C(NC[C@H](N1CCCC1)c1ccco1)c1cc2ccccc2o1 |r|
Show InChI InChI=1S/C19H20N2O3/c22-19(18-12-14-6-1-2-7-16(14)24-18)20-13-15(17-8-5-11-23-17)21-9-3-4-10-21/h1-2,5-8,11-12,15H,3-4,9-10,13H2,(H,20,22)/t15-/m0/s1
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950n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM114947
PNG
(MLS001157951 | N-[2-(2-furanyl)-2-(1-pyrrolidinyl)...)
Show SMILES Cc1c(oc2cc(C)c(C)cc12)C(=O)NCC(N1CCCC1)c1ccco1
Show InChI InChI=1S/C22H26N2O3/c1-14-11-17-16(3)21(27-20(17)12-15(14)2)22(25)23-13-18(19-7-6-10-26-19)24-8-4-5-9-24/h6-7,10-12,18H,4-5,8-9,13H2,1-3H3,(H,23,25)
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1.10E+3n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM114947
PNG
(MLS001157951 | N-[2-(2-furanyl)-2-(1-pyrrolidinyl)...)
Show SMILES Cc1c(oc2cc(C)c(C)cc12)C(=O)NCC(N1CCCC1)c1ccco1
Show InChI InChI=1S/C22H26N2O3/c1-14-11-17-16(3)21(27-20(17)12-15(14)2)22(25)23-13-18(19-7-6-10-26-19)24-8-4-5-9-24/h6-7,10-12,18H,4-5,8-9,13H2,1-3H3,(H,23,25)
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1.12E+3n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50585908
PNG
(CHEMBL1181770 | SB-699551)
Show SMILES CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)CCC1CCCC1
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<2.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to 5-HT1DR (unknown origin) assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50585908
PNG
(CHEMBL1181770 | SB-699551)
Show SMILES CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)CCC1CCCC1
PDB
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<2.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to 5-HT2AR (unknown origin) assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50585908
PNG
(CHEMBL1181770 | SB-699551)
Show SMILES CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)CCC1CCCC1
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<2.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to 5-HT2BR (unknown origin) assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50585908
PNG
(CHEMBL1181770 | SB-699551)
Show SMILES CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)CCC1CCCC1
PDB

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<2.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to 5-HT2CR (unknown origin) assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50585908
PNG
(CHEMBL1181770 | SB-699551)
Show SMILES CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)CCC1CCCC1
PDB

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PC cid
PC sid
UniChem
Article
PubMed
<2.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to 5-HT3 (unknown origin) assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 5A


(Homo sapiens (Human))
BDBM50585908
PNG
(CHEMBL1181770 | SB-699551)
Show SMILES CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)CCC1CCCC1
PDB

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UniProtKB/SwissProt

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PC cid
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UniChem
Article
PubMed
<2.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human 5-HT5AR


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50585908
PNG
(CHEMBL1181770 | SB-699551)
Show SMILES CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)CCC1CCCC1
PDB

UniProtKB/SwissProt

antibodypedia
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MCE
PC cid
PC sid
UniChem
Article
PubMed
<2.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to 5-HT1AR (unknown origin) assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50585908
PNG
(CHEMBL1181770 | SB-699551)
Show SMILES CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)CCC1CCCC1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
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MCE
PC cid
PC sid
UniChem
Article
PubMed
<2.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to 5-HT1BR (unknown origin) assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02031
BindingDB Entry DOI: 10.7270/Q2G73JM6
More data for this
Ligand-Target Pair
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