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Compile Data Set for Download or QSAR

Found 128 hits with Last Name = 'herr' and Initial = 't'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM194
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-...)
Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(Cc3ccc(O)c(OC)c3)C2=O)ccc1O |r|
Show InChI InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1
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0.00500 -65.6n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM195
PNG
((5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-6-hydro...)
Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(CC3CC3)C2=O)ccc1O |r|
Show InChI InChI=1S/C30H35N3O4/c1-37-29-17-25(14-15-27(29)34)19-32-26(16-22-8-4-2-5-9-22)28(35)21-31(18-23-10-6-3-7-11-23)33(30(32)36)20-24-12-13-24/h2-11,14-15,17,24,26,28,34-35H,12-13,16,18-21H2,1H3/t26-,28-/m1/s1
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0.0620 -59.2n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM192
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxyp...)
Show SMILES O[C@@H]1CN(Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C32H33N3O4/c36-28-15-11-26(12-16-28)21-34-30(19-24-7-3-1-4-8-24)31(38)23-33(20-25-9-5-2-6-10-25)35(32(34)39)22-27-13-17-29(37)18-14-27/h1-18,30-31,36-38H,19-23H2/t30-,31-/m1/s1
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0.0700 -58.9n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM189
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis({[4-(hydrox...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C34H37N3O4/c38-24-30-15-11-28(12-16-30)21-36-32(19-26-7-3-1-4-8-26)33(40)23-35(20-27-9-5-2-6-10-27)37(34(36)41)22-29-13-17-31(25-39)18-14-29/h1-18,32-33,38-40H,19-25H2/t32-,33-/m1/s1
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0.220 -56.0n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM193
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(3-methoxyp...)
Show SMILES COc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(Cc3cccc(OC)c3)C2=O)c1 |r|
Show InChI InChI=1S/C34H37N3O4/c1-40-30-17-9-15-28(19-30)23-36-32(21-26-11-5-3-6-12-26)33(38)25-35(22-27-13-7-4-8-14-27)37(34(36)39)24-29-16-10-18-31(20-29)41-2/h3-20,32-33,38H,21-25H2,1-2H3/t32-,33-/m1/s1
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0.220 -56.0n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM190
PNG
((5R,6R)-2,4-Bis[4-(hydroxymethyl)benzyl]-1-(3-fura...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccoc3)N(Cc3ccc(CO)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C32H35N3O5/c36-21-27-10-6-25(7-11-27)18-34-30(16-24-4-2-1-3-5-24)31(38)20-33(17-29-14-15-40-23-29)35(32(34)39)19-26-8-12-28(22-37)13-9-26/h1-15,23,30-31,36-38H,16-22H2/t30-,31-/m1/s1
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0.490 -54.0n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50099842
PNG
((S)-N-[(S)-4-[2-(2,6-Dimethyl-phenoxy)-acetylamino...)
Show SMILES CC(C)[C@H](N1CCC(=O)NC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H46N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-31,34,42H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,43,46)/t29-,30-,31-,34-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 11: 1351-3 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1BX6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50099843
PNG
((S)-N-[(S)-4-[2-(2,6-Dimethyl-phenoxy)-acetylamino...)
Show SMILES CC(C)[C@H](N1CCC(O)NC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-32,34,42-43H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)/t29-,30-,31-,32?,34-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 11: 1351-3 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1BX6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM578
PNG
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 11: 1351-3 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1BX6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM191
PNG
((5R,6R)-1,2,4,5-tetrabenzyl-6-hydroxy-1,2,4-triaze...)
Show SMILES O[C@@H]1CN(Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C32H33N3O2/c36-31-25-33(22-27-15-7-2-8-16-27)35(24-29-19-11-4-12-20-29)32(37)34(23-28-17-9-3-10-18-28)30(31)21-26-13-5-1-6-14-26/h1-20,30-31,36H,21-25H2/t30-,31-/m1/s1
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2 -50.5n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50054539
PNG
(CHEMBL3323088)
Show SMILES CN1CC(c2ccc(F)cc2)c2ccc(C)cc2C1
Show InChI InChI=1/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
NCI pathway
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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=1/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=1/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-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM170441
PNG
(US9085531, 2)
Show SMILES CN1CC(c2cc3ccccc3o2)c2ccccc2C1
Show InChI InChI=1/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
With-No-Lysine (K) Kinase 2 (WNK2)


(Homo sapiens (Human))
BDBM203827
PNG
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)
Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32)
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n/an/a 1n/an/an/an/a7.325



Novartis Institutes



Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
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=1/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-dependent serotonin transporter


(Homo sapiens (Human))
BDBM170440
PNG
(US9085531, 40)
Show SMILES CN1CC(c2ccc3sccc3c2)c2ccccc2C1
Show InChI InChI=1/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-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM170444
PNG
(US9085531, 14)
Show SMILES CN1CC(c2ccc3occc3c2)c2ccccc2C1
Show InChI InChI=1/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=1/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=1/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-/s2
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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=1/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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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=1/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-/s2
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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=1/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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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))
BDBM170454
PNG
(US9085531, 102)
Show SMILES CN(C)Cc1ccc2C(CN(C)Cc2c1)c1ccc2sccc2c1
Show InChI InChI=1/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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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))
BDBM60507
PNG
(BDBM50054521 | US9085531, 75)
Show SMILES CN1CC(c2cc3ccccc3s2)c2ccc(cc2C1)N1CCOCC1
Show InChI InChI=1/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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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 dopamine transporter


(Homo sapiens (Human))
BDBM170446
PNG
(US9085531, 49)
Show SMILES CN1CC(c2ccc3[nH]ccc3c2)c2ccccc2C1
Show InChI InChI=1/C18H18N2/c1-20-11-15-4-2-3-5-16(15)17(12-20)13-6-7-18-14(10-13)8-9-19-18/h2-10,17,19H,11-12H2,1H3
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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=1/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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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=1/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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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))
BDBM50054533
PNG
(CHEMBL3323173)
Show SMILES CN1CC(c2ccc3sccc3c2)c2ccc(C)cc2C1
Show InChI InChI=1/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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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=1/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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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
With-No-Lysine (K) Kinase 1 (WNK1)


(Homo sapiens (Human))
BDBM203827
PNG
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)
Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32)
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n/an/a 5n/an/an/an/a7.325



Novartis Institutes



Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
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=1/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]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))
BDBM170440
PNG
(US9085531, 40)
Show SMILES CN1CC(c2ccc3sccc3c2)c2ccccc2C1
Show InChI InChI=1/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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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))
BDBM170445
PNG
(US9085531, 17)
Show SMILES CN1CC(c2ccc3ccoc3c2)c2ccccc2C1
Show InChI InChI=1/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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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))
BDBM50054532
PNG
(CHEMBL3323174)
Show SMILES COc1ccc2C(CN(C)Cc2c1)c1ccc2sccc2c1
Show InChI InChI=1/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
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM170454
PNG
(US9085531, 102)
Show SMILES CN(C)Cc1ccc2C(CN(C)Cc2c1)c1ccc2sccc2c1
Show InChI InChI=1/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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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 noradrenaline transporter


(Homo sapiens (Human))
BDBM50054530
PNG
(CHEMBL3323175)
Show SMILES CN1CC(c2ccc3sccc3c2)c2ccc(O)cc2C1
Show InChI InChI=1/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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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))
BDBM170444
PNG
(US9085531, 14)
Show SMILES CN1CC(c2ccc3occc3c2)c2ccccc2C1
Show InChI InChI=1/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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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=1/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
Show InChI InChI=1/C18H18N2/c1-20-11-15-4-2-3-5-16(15)17(12-20)13-6-7-18-14(10-13)8-9-19-18/h2-10,17,19H,11-12H2,1H3
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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
With-No-Lysine (K) Kinase 3 (WNK3)


(Homo sapiens (Human))
BDBM203827
PNG
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)
Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32)
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n/an/a 6n/an/an/an/a7.325



Novartis Institutes



Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM170456
PNG
(US9085531, 119)
Show SMILES CN1CC(c2ccc3cc[nH]c3c2)c2ccccc2C1
Show InChI InChI=1/C18H18N2/c1-20-11-15-4-2-3-5-16(15)17(12-20)14-7-6-13-8-9-19-18(13)10-14/h2-10,17,19H,11-12H2,1H3
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n/an/a 6.40n/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 noradrenaline transporter


(Homo sapiens (Human))
BDBM50054515
PNG
(CHEMBL3323106)
Show SMILES CN1CC(c2ccc3ncsc3c2)c2ccccc2C1
Show InChI InChI=1/C17H16N2S/c1-19-9-13-4-2-3-5-14(13)15(10-19)12-6-7-16-17(8-12)20-11-18-16/h2-8,11,15H,9-10H2,1H3
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n/an/a 6.80n/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))
BDBM50054526
PNG
(CHEMBL3323109)
Show SMILES CN1CC(c2ccc3ncccc3c2)c2ccccc2C1
Show InChI InChI=1/C19H18N2/c1-21-12-16-5-2-3-7-17(16)18(13-21)14-8-9-19-15(11-14)6-4-10-20-19/h2-11,18H,12-13H2,1H3
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n/an/a 6.90n/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 dopamine transporter


(Homo sapiens (Human))
BDBM50054530
PNG
(CHEMBL3323175)
Show SMILES CN1CC(c2ccc3sccc3c2)c2ccc(O)cc2C1
Show InChI InChI=1/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 6.90n/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))
BDBM170445
PNG
(US9085531, 17)
Show SMILES CN1CC(c2ccc3ccoc3c2)c2ccccc2C1
Show InChI InChI=1/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 7.5n/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 noradrenaline transporter


(Homo sapiens (Human))
BDBM50054520
PNG
(CHEMBL3323100)
Show SMILES CN1CC(c2ccccc2C1)c1cccc2ccsc12
Show InChI InChI=1/C18H17NS/c1-19-11-14-5-2-3-7-15(14)17(12-19)16-8-4-6-13-9-10-20-18(13)16/h2-10,17H,11-12H2,1H3
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n/an/a 7.80n/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
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