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Compile Data Set for Download or QSAR

Found 555 hits with Last Name = 'sargent' and Initial = 'bj'   
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
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50054539
PNG
(CHEMBL3323088)
Show SMILES CN1CC(c2ccc(F)cc2)c2ccc(C)cc2C1
Show InChI InChI=1S/C17H18FN/c1-12-3-8-16-14(9-12)10-19(2)11-17(16)13-4-6-15(18)7-5-13/h3-9,17H,10-11H2,1-2H3
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7.60n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50062912
PNG
(CHEMBL796 | Methylphenidate | alpha-phenyl-2-piper...)
Show SMILES COC(=O)C(C1CCCCN1)c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
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34n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50054539
PNG
(CHEMBL3323088)
Show SMILES CN1CC(c2ccc(F)cc2)c2ccc(C)cc2C1
Show InChI InChI=1S/C17H18FN/c1-12-3-8-16-14(9-12)10-19(2)11-17(16)13-4-6-15(18)7-5-13/h3-9,17H,10-11H2,1-2H3
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36n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50054539
PNG
(CHEMBL3323088)
Show SMILES CN1CC(c2ccc(F)cc2)c2ccc(C)cc2C1
Show InChI InChI=1S/C17H18FN/c1-12-3-8-16-14(9-12)10-19(2)11-17(16)13-4-6-15(18)7-5-13/h3-9,17H,10-11H2,1-2H3
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230n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50062912
PNG
(CHEMBL796 | Methylphenidate | alpha-phenyl-2-piper...)
Show SMILES COC(=O)C(C1CCCCN1)c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
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340n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50062912
PNG
(CHEMBL796 | Methylphenidate | alpha-phenyl-2-piper...)
Show SMILES COC(=O)C(C1CCCCN1)c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))
BDBM50533742
PNG
(CHEMBL4593786)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(cc2Cl)C(F)(F)F)CCC(F)(F)CC1
Show InChI InChI=1S/C22H26ClF5N6O3S/c1-32-13-18(30-31-32)38(36,37)34-10-8-33(9-11-34)20(4-6-21(24,25)7-5-20)14-29-19(35)16-3-2-15(12-17(16)23)22(26,27)28/h2-3,12-13H,4-11,14H2,1H3,(H,29,35)
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n/an/a 0.671n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...


J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))
BDBM50533732
PNG
(CHEMBL4526580)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(Cl)cccc2OC(F)(F)F)CCC(F)(F)CC1
Show InChI InChI=1S/C22H26ClF5N6O4S/c1-32-13-17(30-31-32)39(36,37)34-11-9-33(10-12-34)20(5-7-21(24,25)8-6-20)14-29-19(35)18-15(23)3-2-4-16(18)38-22(26,27)28/h2-4,13H,5-12,14H2,1H3,(H,29,35)
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n/an/a 0.726n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...


J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))
BDBM50533748
PNG
(CHEMBL4468117)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(cc2C(F)(F)F)C(F)(F)F)CCC(F)(F)CC1
Show InChI InChI=1S/C23H26F8N6O3S/c1-35-13-18(33-34-35)41(39,40)37-10-8-36(9-11-37)20(4-6-21(24,25)7-5-20)14-32-19(38)16-3-2-15(22(26,27)28)12-17(16)23(29,30)31/h2-3,12-13H,4-11,14H2,1H3,(H,32,38)
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n/an/a 0.733n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...


J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM170441
PNG
(US9085531, 2)
Show SMILES CN1CC(c2cc3ccccc3o2)c2ccccc2C1
Show InChI InChI=1S/C18H17NO/c1-19-11-14-7-2-4-8-15(14)16(12-19)18-10-13-6-3-5-9-17(13)20-18/h2-10,16H,11-12H2,1H3
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n/an/a<1n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))
BDBM50533727
PNG
(CHEMBL4456392)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(F)cc2Cl)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26ClF3N6O3S/c1-29-13-18(27-28-29)35(33,34)31-10-8-30(9-11-31)20(4-6-21(24,25)7-5-20)14-26-19(32)16-3-2-15(23)12-17(16)22/h2-3,12-13H,4-11,14H2,1H3,(H,26,32)
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n/an/a 1.10n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...


J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))
BDBM50533730
PNG
(CHEMBL4582587)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(Cl)cc2Cl)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26Cl2F2N6O3S/c1-29-13-18(27-28-29)35(33,34)31-10-8-30(9-11-31)20(4-6-21(24,25)7-5-20)14-26-19(32)16-3-2-15(22)12-17(16)23/h2-3,12-13H,4-11,14H2,1H3,(H,26,32)
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n/an/a 1.20n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...


J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50054533
PNG
(CHEMBL3323173)
Show SMILES CN1CC(c2ccc3sccc3c2)c2ccc(C)cc2C1
Show InChI InChI=1S/C19H19NS/c1-13-3-5-17-16(9-13)11-20(2)12-18(17)14-4-6-19-15(10-14)7-8-21-19/h3-10,18H,11-12H2,1-2H3
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n/an/a 1.30n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))
BDBM50533749
PNG
(CHEMBL4516089)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(Cl)cccc2Cl)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26Cl2F2N6O3S/c1-29-13-17(27-28-29)35(33,34)31-11-9-30(10-12-31)20(5-7-21(24,25)8-6-20)14-26-19(32)18-15(22)3-2-4-16(18)23/h2-4,13H,5-12,14H2,1H3,(H,26,32)
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n/an/a 1.30n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...


J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))
BDBM50533725
PNG
(CHEMBL4579165)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(Cl)cc2Cl)CCCCC1
Show InChI InChI=1S/C21H28Cl2N6O3S/c1-27-14-19(25-26-27)33(31,32)29-11-9-28(10-12-29)21(7-3-2-4-8-21)15-24-20(30)17-6-5-16(22)13-18(17)23/h5-6,13-14H,2-4,7-12,15H2,1H3,(H,24,30)
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n/an/a 1.5n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...


J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))
BDBM50533723
PNG
(CHEMBL4572086)
Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(Cl)cccc2OC(F)(F)F)CCC(F)(F)CC1
Show InChI InChI=1S/C23H27ClF5N5O4S/c1-32-13-18(31-15-32)39(36,37)34-11-9-33(10-12-34)21(5-7-22(25,26)8-6-21)14-30-20(35)19-16(24)3-2-4-17(19)38-23(27,28)29/h2-4,13,15H,5-12,14H2,1H3,(H,30,35)
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n/an/a 1.5n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...


J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM170440
PNG
(US9085531, 40)
Show SMILES CN1CC(c2ccc3sccc3c2)c2ccccc2C1
Show InChI InChI=1S/C18H17NS/c1-19-11-15-4-2-3-5-16(15)17(12-19)13-6-7-18-14(10-13)8-9-20-18/h2-10,17H,11-12H2,1H3
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n/an/a 1.70n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed in HEK cells by saturation binding analysis


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))
BDBM50533736
PNG
(CHEMBL4462009)
Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(Cl)cc2Cl)CCCCC1
Show InChI InChI=1S/C22H29Cl2N5O3S/c1-27-14-20(26-16-27)33(31,32)29-11-9-28(10-12-29)22(7-3-2-4-8-22)15-25-21(30)18-6-5-17(23)13-19(18)24/h5-6,13-14,16H,2-4,7-12,15H2,1H3,(H,25,30)
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n/an/a 2.10n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...


J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))
BDBM50533733
PNG
(CHEMBL4532784)
Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(cc2Cl)C(F)(F)F)CCC(F)(F)CC1
Show InChI InChI=1S/C23H27ClF5N5O3S/c1-32-13-19(31-15-32)38(36,37)34-10-8-33(9-11-34)21(4-6-22(25,26)7-5-21)14-30-20(35)17-3-2-16(12-18(17)24)23(27,28)29/h2-3,12-13,15H,4-11,14H2,1H3,(H,30,35)
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n/an/a 2.40n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...


J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(RAT)
BDBM50314969
PNG
(2-(4-(2-(4-(2,2-dimethylbutyl)-1H-imidazol-2-yl)et...)
Show SMILES CCC(C)(C)Cc1cnc(CCc2ccc(cc2)-c2ccccn2)[nH]1
Show InChI InChI=1S/C22H27N3/c1-4-22(2,3)15-19-16-24-21(25-19)13-10-17-8-11-18(12-9-17)20-7-5-6-14-23-20/h5-9,11-12,14,16H,4,10,13,15H2,1-3H3,(H,24,25)
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n/an/a 2.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from rat BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting


Bioorg Med Chem Lett 20: 2074-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.076
BindingDB Entry DOI: 10.7270/Q2XW4JX6
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM170444
PNG
(US9085531, 14)
Show SMILES CN1CC(c2ccc3occc3c2)c2ccccc2C1
Show InChI InChI=1S/C18H17NO/c1-19-11-15-4-2-3-5-16(15)17(12-19)13-6-7-18-14(10-13)8-9-20-18/h2-10,17H,11-12H2,1H3
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n/an/a 2.60n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50054529
PNG
(CHEMBL3323178)
Show SMILES CN1CC(c2ccc3sccc3c2)c2ccc(CN)cc2C1
Show InChI InChI=1S/C19H20N2S/c1-21-11-16-8-13(10-20)2-4-17(16)18(12-21)14-3-5-19-15(9-14)6-7-22-19/h2-9,18H,10-12,20H2,1H3
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n/an/a 2.90n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50054522
PNG
(CHEMBL3323181)
Show SMILES CN1C[C@H](c2ccc3sccc3c2)c2ccc(cc2C1)N1CCOCC1 |r|
Show InChI InChI=1S/C22H24N2OS/c1-23-14-18-13-19(24-7-9-25-10-8-24)3-4-20(18)21(15-23)16-2-5-22-17(12-16)6-11-26-22/h2-6,11-13,21H,7-10,14-15H2,1H3/t21-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed in HEK cells by saturation binding analysis


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM170454
PNG
(US9085531, 102)
Show SMILES CN(C)Cc1ccc2C(CN(C)Cc2c1)c1ccc2sccc2c1
Show InChI InChI=1S/C21H24N2S/c1-22(2)12-15-4-6-19-18(10-15)13-23(3)14-20(19)16-5-7-21-17(11-16)8-9-24-21/h4-11,20H,12-14H2,1-3H3
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n/an/a<3n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50054522
PNG
(CHEMBL3323181)
Show SMILES CN1C[C@H](c2ccc3sccc3c2)c2ccc(cc2C1)N1CCOCC1 |r|
Show InChI InChI=1S/C22H24N2OS/c1-23-14-18-13-19(24-7-9-25-10-8-24)3-4-20(18)21(15-23)16-2-5-22-17(12-16)6-11-26-22/h2-6,11-13,21H,7-10,14-15H2,1H3/t21-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant DAT (unknown origin) expressed in HEK cells by saturation binding analysis


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM170440
PNG
(US9085531, 40)
Show SMILES CN1CC(c2ccc3sccc3c2)c2ccccc2C1
Show InChI InChI=1S/C18H17NS/c1-19-11-15-4-2-3-5-16(15)17(12-19)13-6-7-18-14(10-13)8-9-20-18/h2-10,17H,11-12H2,1H3
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n/an/a 3.40n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant NET (unknown origin) expressed in HEK cells by saturation binding analysis


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM60507
PNG
(BDBM50054521 | US9085531, 75)
Show SMILES CN1CC(c2cc3ccccc3s2)c2ccc(cc2C1)N1CCOCC1
Show InChI InChI=1S/C22H24N2OS/c1-23-14-17-12-18(24-8-10-25-11-9-24)6-7-19(17)20(15-23)22-13-16-4-2-3-5-21(16)26-22/h2-7,12-13,20H,8-11,14-15H2,1H3
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n/an/a 4.40n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed in HEK cells by saturation binding analysis


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM170454
PNG
(US9085531, 102)
Show SMILES CN(C)Cc1ccc2C(CN(C)Cc2c1)c1ccc2sccc2c1
Show InChI InChI=1S/C21H24N2S/c1-22(2)12-15-4-6-19-18(10-15)13-23(3)14-20(19)16-5-7-21-17(11-16)8-9-24-21/h4-11,20H,12-14H2,1-3H3
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n/an/a 4.40n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM170446
PNG
(US9085531, 49)
Show SMILES CN1CC(c2ccc3[nH]ccc3c2)c2ccccc2C1
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n/an/a 4.5n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50054535
PNG
(CHEMBL3323096)
Show SMILES CN1CC(c2ccc3ccsc3c2)c2ccccc2C1
Show InChI InChI=1S/C18H17NS/c1-19-11-15-4-2-3-5-16(15)17(12-19)14-7-6-13-8-9-20-18(13)10-14/h2-10,17H,11-12H2,1H3
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n/an/a 4.5n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50054528
PNG
(CHEMBL3323183)
Show SMILES CN1CC(c2ccc3ccsc3c2)c2ccc(cc2C1)N1CCOCC1
Show InChI InChI=1S/C22H24N2OS/c1-23-14-18-12-19(24-7-9-25-10-8-24)4-5-20(18)21(15-23)17-3-2-16-6-11-26-22(16)13-17/h2-6,11-13,21H,7-10,14-15H2,1H3
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n/an/a 4.5n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM170453
PNG
(US9085531, 100)
Show SMILES CN1CC(c2ccc3sccc3c2)c2ccc(cc2C1)N1CCOCC1
Show InChI InChI=1S/C22H24N2OS/c1-23-14-18-13-19(24-7-9-25-10-8-24)3-4-20(18)21(15-23)16-2-5-22-17(12-16)6-11-26-22/h2-6,11-13,21H,7-10,14-15H2,1H3
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n/an/a 4.90n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed in HEK cells by saturation binding analysis


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50054533
PNG
(CHEMBL3323173)
Show SMILES CN1CC(c2ccc3sccc3c2)c2ccc(C)cc2C1
Show InChI InChI=1S/C19H19NS/c1-13-3-5-17-16(9-13)11-20(2)12-18(17)14-4-6-19-15(10-14)7-8-21-19/h3-10,18H,11-12H2,1-2H3
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n/an/a 4.90n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50054532
PNG
(CHEMBL3323174)
Show SMILES COc1ccc2C(CN(C)Cc2c1)c1ccc2sccc2c1
Show InChI InChI=1S/C19H19NOS/c1-20-11-15-10-16(21-2)4-5-17(15)18(12-20)13-3-6-19-14(9-13)7-8-22-19/h3-10,18H,11-12H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))
BDBM50533743
PNG
(CHEMBL4555741)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(F)cccc2F)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F4N6O3S/c1-29-13-17(27-28-29)35(33,34)31-11-9-30(10-12-31)20(5-7-21(24,25)8-6-20)14-26-19(32)18-15(22)3-2-4-16(18)23/h2-4,13H,5-12,14H2,1H3,(H,26,32)
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n/an/a 5.10n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...


J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM170440
PNG
(US9085531, 40)
Show SMILES CN1CC(c2ccc3sccc3c2)c2ccccc2C1
Show InChI InChI=1S/C18H17NS/c1-19-11-15-4-2-3-5-16(15)17(12-19)13-6-7-18-14(10-13)8-9-20-18/h2-10,17H,11-12H2,1H3
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n/an/a 5.10n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant DAT (unknown origin) expressed in HEK cells by saturation binding analysis


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))
BDBM50533752
PNG
(CHEMBL4573115)
Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(F)cc2Cl)CCC(F)(F)CC1
Show InChI InChI=1S/C22H27ClF3N5O3S/c1-29-13-19(28-15-29)35(33,34)31-10-8-30(9-11-31)21(4-6-22(25,26)7-5-21)14-27-20(32)17-3-2-16(24)12-18(17)23/h2-3,12-13,15H,4-11,14H2,1H3,(H,27,32)
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n/an/a 5.10n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...


J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM170445
PNG
(US9085531, 17)
Show SMILES CN1CC(c2ccc3ccoc3c2)c2ccccc2C1
Show InChI InChI=1S/C18H17NO/c1-19-11-15-4-2-3-5-16(15)17(12-19)14-7-6-13-8-9-20-18(13)10-14/h2-10,17H,11-12H2,1H3
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n/an/a 5.20n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM170454
PNG
(US9085531, 102)
Show SMILES CN(C)Cc1ccc2C(CN(C)Cc2c1)c1ccc2sccc2c1
Show InChI InChI=1S/C21H24N2S/c1-22(2)12-15-4-6-19-18(10-15)13-23(3)14-20(19)16-5-7-21-17(11-16)8-9-24-21/h4-11,20H,12-14H2,1-3H3
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n/an/a 5.30n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))
BDBM50533734
PNG
(CHEMBL4439865)
Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(Cl)cc2Cl)CCC(F)(F)CC1
Show InChI InChI=1S/C22H27Cl2F2N5O3S/c1-29-13-19(28-15-29)35(33,34)31-10-8-30(9-11-31)21(4-6-22(25,26)7-5-21)14-27-20(32)17-3-2-16(23)12-18(17)24/h2-3,12-13,15H,4-11,14H2,1H3,(H,27,32)
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...


J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50054532
PNG
(CHEMBL3323174)
Show SMILES COc1ccc2C(CN(C)Cc2c1)c1ccc2sccc2c1
Show InChI InChI=1S/C19H19NOS/c1-20-11-15-10-16(21-2)4-5-17(15)18(12-20)13-3-6-19-14(9-13)7-8-22-19/h3-10,18H,11-12H2,1-2H3
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AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))
BDBM50316914
PNG
(5-((4'-(2-(4-(2,2-dimethylbutyl)-1H-imidazol-2-yl)...)
Show SMILES CCC(C)(C)Cc1cnc(CCc2ccc(cc2)-c2ccccc2OCc2nnn[nH]2)[nH]1
Show InChI InChI=1S/C25H30N6O/c1-4-25(2,3)15-20-16-26-23(27-20)14-11-18-9-12-19(13-10-18)21-7-5-6-8-22(21)32-17-24-28-30-31-29-24/h5-10,12-13,16H,4,11,14-15,17H2,1-3H3,(H,26,27)(H,28,29,30,31)
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n/an/a 5.30n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human BRS3


Bioorg Med Chem Lett 20: 2912-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.028
BindingDB Entry DOI: 10.7270/Q2416X7S
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))
BDBM50316905
PNG
((R)-1-(4-(2-(4-(2,2-dimethylbutyl)-1H-imidazol-2-y...)
Show SMILES CCC(C)(C)Cc1cnc(CCc2ccc(cc2)N2CCCC[C@@H]2C(O)=O)[nH]1 |r|
Show InChI InChI=1S/C23H33N3O2/c1-4-23(2,3)15-18-16-24-21(25-18)13-10-17-8-11-19(12-9-17)26-14-6-5-7-20(26)22(27)28/h8-9,11-12,16,20H,4-7,10,13-15H2,1-3H3,(H,24,25)(H,27,28)/t20-/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human BRS3


Bioorg Med Chem Lett 20: 2912-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.028
BindingDB Entry DOI: 10.7270/Q2416X7S
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50054530
PNG
(CHEMBL3323175)
Show SMILES CN1CC(c2ccc3sccc3c2)c2ccc(O)cc2C1
Show InChI InChI=1S/C18H17NOS/c1-19-10-14-9-15(20)3-4-16(14)17(11-19)12-2-5-18-13(8-12)6-7-21-18/h2-9,17,20H,10-11H2,1H3
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n/an/a 5.5n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))
BDBM50533750
PNG
(CHEMBL4475426)
Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(Cl)cccc2Cl)CCC(F)(F)CC1
Show InChI InChI=1S/C22H27Cl2F2N5O3S/c1-29-13-18(28-15-29)35(33,34)31-11-9-30(10-12-31)21(5-7-22(25,26)8-6-21)14-27-20(32)19-16(23)3-2-4-17(19)24/h2-4,13,15H,5-12,14H2,1H3,(H,27,32)
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n/an/a 5.60n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...


J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM170444
PNG
(US9085531, 14)
Show SMILES CN1CC(c2ccc3occc3c2)c2ccccc2C1
Show InChI InChI=1S/C18H17NO/c1-19-11-15-4-2-3-5-16(15)17(12-19)13-6-7-18-14(10-13)8-9-20-18/h2-10,17H,11-12H2,1H3
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n/an/a 5.70n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM60507
PNG
(BDBM50054521 | US9085531, 75)
Show SMILES CN1CC(c2cc3ccccc3s2)c2ccc(cc2C1)N1CCOCC1
Show InChI InChI=1S/C22H24N2OS/c1-23-14-17-12-18(24-8-10-25-11-9-24)6-7-19(17)20(15-23)22-13-16-4-2-3-5-21(16)26-22/h2-7,12-13,20H,8-11,14-15H2,1H3
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n/an/a 5.80n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant DAT (unknown origin) expressed in HEK cells by saturation binding analysis


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM170446
PNG
(US9085531, 49)
Show SMILES CN1CC(c2ccc3[nH]ccc3c2)c2ccccc2C1
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n/an/a 6n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))
BDBM50316911
PNG
(5-((4'-(2-(4-(2,2-dimethylbutyl)-1H-imidazol-2-yl)...)
Show SMILES CCC(C)(C)Cc1cnc(CCc2ccc(cc2)-c2ccccc2OCc2n[nH]c(=S)[nH]2)[nH]1
Show InChI InChI=1S/C26H31N5OS/c1-4-26(2,3)15-20-16-27-23(28-20)14-11-18-9-12-19(13-10-18)21-7-5-6-8-22(21)32-17-24-29-25(33)31-30-24/h5-10,12-13,16H,4,11,14-15,17H2,1-3H3,(H,27,28)(H2,29,30,31,33)
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n/an/a 6.10n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human BRS3


Bioorg Med Chem Lett 20: 2912-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.028
BindingDB Entry DOI: 10.7270/Q2416X7S
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))
BDBM50316906
PNG
((R)-1-(4-(2-(4-(2,2-dimethylbutyl)-1H-imidazol-2-y...)
Show SMILES CCC(C)(C)Cc1cnc(CCc2ccc(cc2)N2CCCC[C@@H]2c2nnn[nH]2)[nH]1 |r|
Show InChI InChI=1S/C23H33N7/c1-4-23(2,3)15-18-16-24-21(25-18)13-10-17-8-11-19(12-9-17)30-14-6-5-7-20(30)22-26-28-29-27-22/h8-9,11-12,16,20H,4-7,10,13-15H2,1-3H3,(H,24,25)(H,26,27,28,29)/t20-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human BRS3


Bioorg Med Chem Lett 20: 2912-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.028
BindingDB Entry DOI: 10.7270/Q2416X7S
More data for this
Ligand-Target Pair
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