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Compile Data Set for Download or QSAR

Found 1119 hits with Last Name = 'gore' and Initial = 'v'   
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
Glutamate carboxypeptidase 2


(Homo sapiens (Human))
BDBM50587810
PNG
(CHEMBL5193353)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1cccc(Cl)c1)C(=O)CCCCCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCN=[N+]=[N-])C(O)=O)C(O)=O |r|
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1n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01935
BindingDB Entry DOI: 10.7270/Q2NS0ZWP
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase 2


(Homo sapiens (Human))
BDBM50587817
PNG
(CHEMBL5186540)
Show SMILES CN1\C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCc3cn(CCCNC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Cc4cccc(Cl)c4)nn3)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O |r,c:8|
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2.60n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01935
BindingDB Entry DOI: 10.7270/Q2NS0ZWP
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase 2


(Homo sapiens (Human))
BDBM50587818
PNG
(CHEMBL5206903)
Show SMILES CN1\C(=C\C=C2/CCCC(\C=C\C3=[N+](CCCCCC(=O)NCc4cn(CCCNC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Cc5cccc(Cl)c5)nn4)c4ccc(cc4C3(C)C)S([O-])(=O)=O)=C2)C(C)(C)c2cc(ccc12)S(O)(=O)=O |r,c:12,117|
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18n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01935
BindingDB Entry DOI: 10.7270/Q2NS0ZWP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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27n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2C receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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29n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2C receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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68n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2B receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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69n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2B receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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111n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT6 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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115n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT6 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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165n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-2A adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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166n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-2A adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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195n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor (unknown origin) by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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201n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor (unknown origin) by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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275n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-2C adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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278n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-2C adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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380n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-2B adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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380n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-2B adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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807n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human beta-2 adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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813n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human beta-2 adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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933n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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933n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50076240
PNG
(CHEMBL3416063)
Show SMILES Cl.NC[C@H]1C[C@@H]1c1cc(F)ccc1OCC=C |r|
Show InChI InChI=1S/C13H16FNO.ClH/c1-2-5-16-13-4-3-10(14)7-12(13)11-6-9(11)8-15;/h2-4,7,9,11H,1,5-6,8,15H2;1H/t9-,11+;/m1./s1
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<1.00E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor (unknown origin)


J Med Chem 58: 1992-2002 (2015)


Article DOI: 10.1021/jm5019274
BindingDB Entry DOI: 10.7270/Q2BC4181
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50076240
PNG
(CHEMBL3416063)
Show SMILES Cl.NC[C@H]1C[C@@H]1c1cc(F)ccc1OCC=C |r|
Show InChI InChI=1S/C13H16FNO.ClH/c1-2-5-16-13-4-3-10(14)7-12(13)11-6-9(11)8-15;/h2-4,7,9,11H,1,5-6,8,15H2;1H/t9-,11+;/m1./s1
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<1.00E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic alpha-2C receptor (unknown origin)


J Med Chem 58: 1992-2002 (2015)


Article DOI: 10.1021/jm5019274
BindingDB Entry DOI: 10.7270/Q2BC4181
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50076240
PNG
(CHEMBL3416063)
Show SMILES Cl.NC[C@H]1C[C@@H]1c1cc(F)ccc1OCC=C |r|
Show InChI InChI=1S/C13H16FNO.ClH/c1-2-5-16-13-4-3-10(14)7-12(13)11-6-9(11)8-15;/h2-4,7,9,11H,1,5-6,8,15H2;1H/t9-,11+;/m1./s1
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<1.00E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic alpha-2A receptor (unknown origin)


J Med Chem 58: 1992-2002 (2015)


Article DOI: 10.1021/jm5019274
BindingDB Entry DOI: 10.7270/Q2BC4181
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50076240
PNG
(CHEMBL3416063)
Show SMILES Cl.NC[C@H]1C[C@@H]1c1cc(F)ccc1OCC=C |r|
Show InChI InChI=1S/C13H16FNO.ClH/c1-2-5-16-13-4-3-10(14)7-12(13)11-6-9(11)8-15;/h2-4,7,9,11H,1,5-6,8,15H2;1H/t9-,11+;/m1./s1
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<1.00E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to 5HT7 receptor (unknown origin)


J Med Chem 58: 1992-2002 (2015)


Article DOI: 10.1021/jm5019274
BindingDB Entry DOI: 10.7270/Q2BC4181
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50076240
PNG
(CHEMBL3416063)
Show SMILES Cl.NC[C@H]1C[C@@H]1c1cc(F)ccc1OCC=C |r|
Show InChI InChI=1S/C13H16FNO.ClH/c1-2-5-16-13-4-3-10(14)7-12(13)11-6-9(11)8-15;/h2-4,7,9,11H,1,5-6,8,15H2;1H/t9-,11+;/m1./s1
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<1.00E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic alpha-2B receptor (unknown origin)


J Med Chem 58: 1992-2002 (2015)


Article DOI: 10.1021/jm5019274
BindingDB Entry DOI: 10.7270/Q2BC4181
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50076244
PNG
(CHEMBL3416067)
Show SMILES Cl.NC[C@H]1C[C@@H]1c1cc(F)ccc1OCCF |r|
Show InChI InChI=1S/C12H15F2NO.ClH/c13-3-4-16-12-2-1-9(14)6-11(12)10-5-8(10)7-15;/h1-2,6,8,10H,3-5,7,15H2;1H/t8-,10+;/m1./s1
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<1.00E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic alpha-2A receptor (unknown origin)


J Med Chem 58: 1992-2002 (2015)


Article DOI: 10.1021/jm5019274
BindingDB Entry DOI: 10.7270/Q2BC4181
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50076240
PNG
(CHEMBL3416063)
Show SMILES Cl.NC[C@H]1C[C@@H]1c1cc(F)ccc1OCC=C |r|
Show InChI InChI=1S/C13H16FNO.ClH/c1-2-5-16-13-4-3-10(14)7-12(13)11-6-9(11)8-15;/h2-4,7,9,11H,1,5-6,8,15H2;1H/t9-,11+;/m1./s1
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<1.00E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to 5HT6 receptor (unknown origin)


J Med Chem 58: 1992-2002 (2015)


Article DOI: 10.1021/jm5019274
BindingDB Entry DOI: 10.7270/Q2BC4181
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50076240
PNG
(CHEMBL3416063)
Show SMILES Cl.NC[C@H]1C[C@@H]1c1cc(F)ccc1OCC=C |r|
Show InChI InChI=1S/C13H16FNO.ClH/c1-2-5-16-13-4-3-10(14)7-12(13)11-6-9(11)8-15;/h2-4,7,9,11H,1,5-6,8,15H2;1H/t9-,11+;/m1./s1
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<1.00E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor (unknown origin)


J Med Chem 58: 1992-2002 (2015)


Article DOI: 10.1021/jm5019274
BindingDB Entry DOI: 10.7270/Q2BC4181
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.02E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT7 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.02E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT7 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.26E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human SERT by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.26E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human SERT by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.57E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin) by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.59E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin) by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.69E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human dopamine D4 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.70E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human dopamine D4 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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2.82E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human muscarinic acetylcholine M5 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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2.84E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human muscarinic acetylcholine M5 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50032737
PNG
(CHEMBL3354718)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)cc(cc21)C1=CCOCC1)-c1cccnc1F |r,t:1,24|
Show InChI InChI=1S/C25H19F2N3O3/c26-20-12-16(14-5-8-31-9-6-14)11-19-22(20)33-21-4-3-15(17-2-1-7-29-23(17)27)10-18(21)25(19)13-32-24(28)30-25/h1-5,7,10-12H,6,8-9,13H2,(H2,28,30)/t25-/m0/s1
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3.30E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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3.39E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to histamine H2 receptor (unknown origin) by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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3.39E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to histamine H2 receptor (unknown origin) by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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4.90E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human dopamine D2 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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4.90E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human dopamine D2 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061587
PNG
(CHEMBL3394051)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)N1CC[C@@H](F)C1)-c1cccnc1F |r,t:1|
Show InChI InChI=1S/C23H19F2N5O2/c24-14-5-7-30(11-14)20-9-17-19(10-28-20)32-18-4-3-13(15-2-1-6-27-21(15)25)8-16(18)23(17)12-31-22(26)29-23/h1-4,6,8-10,14H,5,7,11-12H2,(H2,26,29)/t14-,23+/m1/s1
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7.80E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061580
PNG
(CHEMBL3394057)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1ccnc(F)c1)-c1cccnc1F |r,t:1|
Show InChI InChI=1S/C24H15F2N5O2/c25-21-9-14(5-7-28-21)18-10-17-20(11-30-18)33-19-4-3-13(15-2-1-6-29-22(15)26)8-16(19)24(17)12-32-23(27)31-24/h1-11H,12H2,(H2,27,31)/t24-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061581
PNG
(CHEMBL3394058)
Show SMILES NC1=N[C@]2(CO1)c1cc(ccc1Oc1ccc(cc21)-c1cccnc1F)C1=CCOCC1 |r,t:1,31|
Show InChI InChI=1S/C25H20FN3O3/c26-23-18(2-1-9-28-23)17-4-6-22-20(13-17)25(14-31-24(27)29-25)19-12-16(3-5-21(19)32-22)15-7-10-30-11-8-15/h1-7,9,12-13H,8,10-11,14H2,(H2,27,29)/t25-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061582
PNG
(CHEMBL3394039)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)C1=CCOCC1)-c1cccnc1F |r,t:1,23|
Show InChI InChI=1S/C24H19FN4O3/c25-22-16(2-1-7-27-22)15-3-4-20-17(10-15)24(13-31-23(26)29-24)18-11-19(28-12-21(18)32-20)14-5-8-30-9-6-14/h1-5,7,10-12H,6,8-9,13H2,(H2,26,29)/t24-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061593
PNG
(CHEMBL3394040)
Show SMILES CC1(C)OCCC(=C1)c1cc2c(Oc3ccc(cc3[C@@]22COC(N)=N2)-c2cccnc2F)cn1 |r,c:6,26|
Show InChI InChI=1S/C26H23FN4O3/c1-25(2)12-16(7-9-33-25)20-11-19-22(13-30-20)34-21-6-5-15(17-4-3-8-29-23(17)27)10-18(21)26(19)14-32-24(28)31-26/h3-6,8,10-13H,7,9,14H2,1-2H3,(H2,28,31)/t26-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061594
PNG
(CHEMBL3394041)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)C1=CCCOC1)-c1cccnc1F |r,t:1,23|
Show InChI InChI=1S/C24H19FN4O3/c25-22-16(4-1-7-27-22)14-5-6-20-17(9-14)24(13-31-23(26)29-24)18-10-19(28-11-21(18)32-20)15-3-2-8-30-12-15/h1,3-7,9-11H,2,8,12-13H2,(H2,26,29)/t24-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
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