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Compile Data Set for Download or QSAR

Found 224 hits with Last Name = 'hering' and Initial = 's'   
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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241111
PNG
(3-(2-Amino-4-fluoro-phenylamino)-6H-dibenzo[b,e]ox...)
Show SMILES Nc1cc(F)ccc1Nc1ccc2c(OCc3ccccc3C2=O)c1
Show InChI InChI=1S/C20H15FN2O2/c21-13-5-8-18(17(22)9-13)23-14-6-7-16-19(10-14)25-11-12-3-1-2-4-15(12)20(16)24/h1-10,23H,11,22H2
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n/an/a 38n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 68n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a 89n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241112
PNG
(2-(2-Amino-phenylamino)-10,11-dihydro-dibenzo[a,d]...)
Show SMILES Nc1ccccc1Nc1ccc2c(CCc3ccccc3C2=O)c1
Show InChI InChI=1S/C21H18N2O/c22-19-7-3-4-8-20(19)23-16-11-12-18-15(13-16)10-9-14-5-1-2-6-17(14)21(18)24/h1-8,11-13,23H,9-10,22H2
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n/an/a 104n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50136897
PNG
((2-Chloro-4-phenylamino-phenyl)-o-tolyl-methanone ...)
Show SMILES Cc1ccccc1C(=O)c1ccc(Nc2ccccc2)cc1Cl
Show InChI InChI=1S/C20H16ClNO/c1-14-7-5-6-10-17(14)20(23)18-12-11-16(13-19(18)21)22-15-8-3-2-4-9-15/h2-13,22H,1H3
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n/an/a 190n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50370778
PNG
(CHEMBL220074)
Show SMILES Nc1ccccc1Nc1ccc2c(SCc3ccccc3C2=O)c1
Show InChI InChI=1S/C20H16N2OS/c21-17-7-3-4-8-18(17)22-14-9-10-16-19(11-14)24-12-13-5-1-2-6-15(13)20(16)23/h1-11,22H,12,21H2
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n/an/a 196n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241114
PNG
(3-(2,4-Difluoro-phenylamino)-6H-dibenzo[b,e]oxepin...)
Show SMILES Fc1ccc(Nc2ccc3c(OCc4ccccc4C3=O)c2)c(F)c1
Show InChI InChI=1S/C20H13F2NO2/c21-13-5-8-18(17(22)9-13)23-14-6-7-16-19(10-14)25-11-12-3-1-2-4-15(12)20(16)24/h1-10,23H,11H2
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n/an/a 239n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241115
PNG
(3-(2-Amino-phenylamino)-6H-dibenzo[b,e]oxepin-11-o...)
Show SMILES Nc1ccccc1Nc1ccc2c(OCc3ccccc3C2=O)c1
Show InChI InChI=1S/C20H16N2O2/c21-17-7-3-4-8-18(17)22-14-9-10-16-19(11-14)24-12-13-5-1-2-6-15(13)20(16)23/h1-11,22H,12,21H2
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n/an/a 303n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519987
PNG
(CHEMBL4465494)
Show SMILES [O-][S@@+](Cc1cscn1)[C@@H](c1ccccc1)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C17H14BrNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-21-12-19-16/h1-10,12,17H,11H2/t17-,22-/m0/s1
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n/an/a 650n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241113
PNG
(2-(2-amino-phenylamino)-dibenzo[a,d]cyclohepten-5-...)
Show SMILES Nc1ccccc1Nc1ccc2c(c1)ccc1ccccc1c2=O
Show InChI InChI=1S/C21H16N2O/c22-19-7-3-4-8-20(19)23-16-11-12-18-15(13-16)10-9-14-5-1-2-6-17(14)21(18)24/h1-13,23H,22H2
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n/an/a 1.06E+3n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50520001
PNG
(CHEMBL4473574)
Show SMILES [O-][S@+](Cc1cscn1)[C@H](c1ccccc1)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C17H14BrNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-21-12-19-16/h1-10,12,17H,11H2/t17-,22-/m1/s1
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n/an/a 1.09E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50370774
PNG
(CHEMBL219692)
Show SMILES Nc1ccc(Nc2ccc3c(CCc4ccccc4C3=O)c2)cc1
Show InChI InChI=1S/C21H18N2O/c22-16-7-9-17(10-8-16)23-18-11-12-20-15(13-18)6-5-14-3-1-2-4-19(14)21(20)24/h1-4,7-13,23H,5-6,22H2
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n/an/a 1.17E+3n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50370776
PNG
(CHEMBL373775)
Show SMILES Nc1cccc(Nc2ccc3c(OCc4ccccc4C3=O)c2)c1
Show InChI InChI=1S/C20H16N2O2/c21-14-5-3-6-15(10-14)22-16-8-9-18-19(11-16)24-12-13-4-1-2-7-17(13)20(18)23/h1-11,22H,12,21H2
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n/an/a 1.22E+3n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50370770
PNG
(CHEMBL219424)
Show SMILES Nc1ccc(Nc2ccc3c(OCc4ccccc4C3=O)c2)c(F)c1
Show InChI InChI=1S/C20H15FN2O2/c21-17-9-13(22)5-8-18(17)23-14-6-7-16-19(10-14)25-11-12-3-1-2-4-15(12)20(16)24/h1-10,23H,11,22H2
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n/an/a 1.32E+3n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50520000
PNG
(CHEMBL4567505)
Show SMILES [O-][S@@+](Cc1cncs1)[C@@H](c1ccccc1)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C17H14BrNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-19-12-21-16/h1-10,12,17H,11H2/t17-,22-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519996
PNG
(CHEMBL4593487)
Show SMILES [O-][S+](Cc1cscn1)C(c1ccccc1)c1ccc(Br)cc1
Show InChI InChI=1S/C17H14BrNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-21-12-19-16/h1-10,12,17H,11H2
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n/an/a 1.85E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519985
PNG
(CHEMBL4522454)
Show SMILES [O-][S@@+](Cc1cncs1)[C@@H](c1ccccc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H14FNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-19-12-21-16/h1-10,12,17H,11H2/t17-,22-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519978
PNG
(CHEMBL4469951)
Show SMILES [O-][S@@+](Cc1cncs1)[C@@H](c1ccccc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C17H14ClNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-19-12-21-16/h1-10,12,17H,11H2/t17-,22-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519986
PNG
(CHEMBL4552477)
Show SMILES [O-][S@@+](Cc1cscn1)[C@H](c1ccccc1)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C17H14BrNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-21-12-19-16/h1-10,12,17H,11H2/t17-,22+/m1/s1
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n/an/a 2.99E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50520007
PNG
(CHEMBL4437004)
Show SMILES [O-][S+](Cc1csc(Cl)n1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C17H14ClNOS2/c18-17-19-15(11-21-17)12-22(20)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11,16H,12H2
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n/an/a 3.02E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50370777
PNG
(CHEMBL375350)
Show SMILES Clc1ccc(Nc2ccc3c(OCc4ccccc4C3=O)c2)c(Cl)c1
Show InChI InChI=1S/C20H13Cl2NO2/c21-13-5-8-18(17(22)9-13)23-14-6-7-16-19(10-14)25-11-12-3-1-2-4-15(12)20(16)24/h1-10,23H,11H2
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n/an/a 3.02E+3n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50370775
PNG
(CHEMBL219259)
Show SMILES Nc1ccccc1Nc1ccc2c(COc3ccccc3C2=O)c1
Show InChI InChI=1S/C20H16N2O2/c21-17-6-2-3-7-18(17)22-14-9-10-15-13(11-14)12-24-19-8-4-1-5-16(19)20(15)23/h1-11,22H,12,21H2
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n/an/a 3.06E+3n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519990
PNG
(CHEMBL4459152)
Show SMILES Cc1nc(C[S+]([O-])C(c2ccccc2)c2ccccc2)cs1
Show InChI InChI=1S/C18H17NOS2/c1-14-19-17(12-21-14)13-22(20)18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,18H,13H2,1H3
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n/an/a 3.25E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519965
PNG
(CHEMBL4552525)
Show SMILES Cc1ccc(cc1)[C@@H]([S@@+]([O-])Cc1cncs1)c1ccccc1 |r|
Show InChI InChI=1S/C18H17NOS2/c1-14-7-9-16(10-8-14)18(15-5-3-2-4-6-15)22(20)12-17-11-19-13-21-17/h2-11,13,18H,12H2,1H3/t18-,22-/m0/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519979
PNG
(CHEMBL4459947)
Show SMILES [O-][S@@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C17H14ClNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-19-12-21-16/h1-10,12,17H,11H2/t17-,22+/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519981
PNG
(CHEMBL4445285)
Show SMILES COc1ccc(cc1)[C@@H]([S@@+]([O-])Cc1cncs1)c1ccccc1 |r|
Show InChI InChI=1S/C18H17NO2S2/c1-21-16-9-7-15(8-10-16)18(14-5-3-2-4-6-14)23(20)12-17-11-19-13-22-17/h2-11,13,18H,12H2,1H3/t18-,23-/m0/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519977
PNG
(CHEMBL4455184)
Show SMILES [O-][S@@+](Cc1cncs1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C17H13Cl2NOS2/c18-14-5-1-12(2-6-14)17(13-3-7-15(19)8-4-13)23(21)10-16-9-20-11-22-16/h1-9,11,17H,10H2/t23-/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519972
PNG
(CHEMBL4439598)
Show SMILES [O-][S+](Cc1csc(n1)C1CC1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H19NOS2/c22-24(14-18-13-23-20(21-18)17-11-12-17)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13,17,19H,11-12,14H2
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n/an/a 4.10E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519971
PNG
(CHEMBL4568351)
Show SMILES [O-][S+](Cc1cncs1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H13Cl2NOS2/c18-14-5-1-12(2-6-14)17(13-3-7-15(19)8-4-13)23(21)10-16-9-20-11-22-16/h1-9,11,17H,10H2
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n/an/a 4.17E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50520015
PNG
(CHEMBL4543324)
Show SMILES [O-][S@@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C17H14BrNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-19-12-21-16/h1-10,12,17H,11H2/t17-,22+/m1/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50520013
PNG
(CHEMBL4456176)
Show SMILES [O-][S+](Cc1cncs1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C17H15NOS2/c19-21(12-16-11-18-13-20-16)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-11,13,17H,12H2
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n/an/a 4.61E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519984
PNG
(CHEMBL4438894)
Show SMILES [O-][S@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C17H14BrNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-19-12-21-16/h1-10,12,17H,11H2/t17-,22-/m1/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50370772
PNG
(CHEMBL220349)
Show SMILES Brc1ccc(Nc2ccc3c(OCc4ccccc4C3=O)c2)c(Br)c1
Show InChI InChI=1S/C20H13Br2NO2/c21-13-5-8-18(17(22)9-13)23-14-6-7-16-19(10-14)25-11-12-3-1-2-4-15(12)20(16)24/h1-10,23H,11H2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50370771
PNG
(CHEMBL219965)
Show SMILES Nc1ccc(Nc2ccc3c(OCc4ccccc4C3=O)c2)cc1
Show InChI InChI=1S/C20H16N2O2/c21-14-5-7-15(8-6-14)22-16-9-10-18-19(11-16)24-12-13-3-1-2-4-17(13)20(18)23/h1-11,22H,12,21H2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50370773
PNG
(CHEMBL219476)
Show SMILES Nc1ccc(Nc2ccc3c(OCc4ccccc4C3=O)c2)c(N)c1
Show InChI InChI=1S/C20H17N3O2/c21-13-5-8-18(17(22)9-13)23-14-6-7-16-19(10-14)25-11-12-3-1-2-4-15(12)20(16)24/h1-10,23H,11,21-22H2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Eberhard-Karls-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


J Med Chem 49: 7912-5 (2006)


Article DOI: 10.1021/jm061072p
BindingDB Entry DOI: 10.7270/Q26Q1Z2K
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519974
PNG
(CHEMBL4583781)
Show SMILES [O-][S+](Cc1cscn1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H13Cl2NOS2/c18-14-5-1-12(2-6-14)17(13-3-7-15(19)8-4-13)23(21)10-16-9-22-11-20-16/h1-9,11,17H,10H2
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n/an/a 5.04E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519989
PNG
(CHEMBL4473522)
Show SMILES [O-][S@@+](Cc1cncs1)C(c1ccc(F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H13F2NOS2/c18-14-5-1-12(2-6-14)17(13-3-7-15(19)8-4-13)23(21)10-16-9-20-11-22-16/h1-9,11,17H,10H2/t23-/m0/s1
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n/an/a 5.30E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50520004
PNG
(CHEMBL4453763)
Show SMILES Cc1ccc(cc1)[C@H]([S@@+]([O-])Cc1cncs1)c1ccccc1 |r|
Show InChI InChI=1S/C18H17NOS2/c1-14-7-9-16(10-8-14)18(15-5-3-2-4-6-15)22(20)12-17-11-19-13-21-17/h2-11,13,18H,12H2,1H3/t18-,22+/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50520014
PNG
(CHEMBL4470394)
Show SMILES [O-][S+](Cc1cncs1)C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C17H13F2NOS2/c18-14-5-1-12(2-6-14)17(13-3-7-15(19)8-4-13)23(21)10-16-9-20-11-22-16/h1-9,11,17H,10H2
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n/an/a 6.21E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50336892
PNG
((R)-Modafinil | ARMODAFINIL | CHEMBL1201192 | Nuvi...)
Show SMILES NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1
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n/an/a 6.60E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519991
PNG
(CHEMBL4576306)
Show SMILES [O-][S+](Cc1cscn1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C17H15NOS2/c19-21(12-16-11-20-13-18-16)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-11,13,17H,12H2
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n/an/a 6.66E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519994
PNG
(CHEMBL4441345)
Show SMILES [O-][S+](Cc1cscn1)C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C17H13F2NOS2/c18-14-5-1-12(2-6-14)17(13-3-7-15(19)8-4-13)23(21)10-16-9-22-11-20-16/h1-9,11,17H,10H2
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n/an/a 6.76E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519970
PNG
(CHEMBL4444833)
Show SMILES Cc1ccc(cc1)C([S+]([O-])Cc1cncs1)c1ccc(C)cc1
Show InChI InChI=1S/C19H19NOS2/c1-14-3-7-16(8-4-14)19(17-9-5-15(2)6-10-17)23(21)12-18-11-20-13-22-18/h3-11,13,19H,12H2,1-2H3
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n/an/a 6.80E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50520012
PNG
(CHEMBL4569016)
Show SMILES [O-][S+](Cc1csc(n1)-c1cccs1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H17NOS3/c23-26(15-18-14-25-21(22-18)19-12-7-13-24-19)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,20H,15H2
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n/an/a 6.97E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50520003
PNG
(CHEMBL4436791)
Show SMILES Cc1ccc(cc1)C([S+]([O-])Cc1cscn1)c1ccc(C)cc1
Show InChI InChI=1S/C19H19NOS2/c1-14-3-7-16(8-4-14)19(17-9-5-15(2)6-10-17)23(21)12-18-11-22-13-20-18/h3-11,13,19H,12H2,1-2H3
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n/an/a 7.32E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50520011
PNG
(CHEMBL4532133)
Show SMILES [O-][S@@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H14FNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-19-12-21-16/h1-10,12,17H,11H2/t17-,22+/m1/s1
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n/an/a 7.40E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519980
PNG
(CHEMBL4464187)
Show SMILES [O-][S@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C17H14ClNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-19-12-21-16/h1-10,12,17H,11H2/t17-,22-/m1/s1
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n/an/a 7.40E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519960
PNG
(CHEMBL4441307)
Show SMILES [O-][S@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H14FNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-19-12-21-16/h1-10,12,17H,11H2/t17-,22-/m1/s1
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n/an/a 8.30E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50520018
PNG
(CHEMBL4453638)
Show SMILES [O-][S+](Cc1nccs1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H13Cl2NOS2/c18-14-5-1-12(2-6-14)17(13-3-7-15(19)8-4-13)23(21)11-16-20-9-10-22-16/h1-10,17H,11H2
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n/an/a 9.58E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50519961
PNG
(CHEMBL4568024)
Show SMILES COc1ccc(cc1)[C@H]([S@@+]([O-])Cc1cncs1)c1ccccc1 |r|
Show InChI InChI=1S/C18H17NO2S2/c1-21-16-9-7-15(8-10-16)18(14-5-3-2-4-6-14)23(20)12-17-11-19-13-22-17/h2-11,13,18H,12H2,1H3/t18-,23+/m1/s1
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n/an/a 1.22E+4n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins ...


J Med Chem 63: 391-417 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01938
BindingDB Entry DOI: 10.7270/Q28W3HPC
More data for this
Ligand-Target Pair
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