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Compile Data Set for Download or QSAR

Found 506 hits with Last Name = 'clarke' and Initial = 'w'   
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
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50206243
PNG
(CHEMBL3918431)
Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)|
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1.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50235306
PNG
(CHEMBL4084621)
Show SMILES C1N=C(Nc2cc(ncn2)-n2ccnc2)O[C@]11CN2CCC1CC2 |r,wD:16.18,t:1,TLB:0:16:19.20:23.22,THB:15:16:19.20:23.22,(31.2,-13.57,;31.65,-12.09,;30.38,-11.22,;30.34,-9.66,;31.67,-8.85,;31.64,-7.31,;32.95,-6.51,;34.32,-7.25,;34.35,-8.8,;33.03,-9.6,;32.91,-4.97,;31.64,-4.11,;32.08,-2.63,;33.62,-2.59,;34.13,-4.04,;29.15,-12.15,;29.66,-13.6,;30.52,-14.71,;28.75,-15.67,;28.49,-16.79,;27.69,-15.62,;28.18,-14.23,;26.95,-13.14,;27.24,-14.35,)|
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3.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50206243
PNG
(CHEMBL3918431)
Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)|
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4.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr54-alpha-bungarotoxin from rat alpha7 nAChR expressed in HEK293 cell membranes co-expressing human RIC3 measured after 2 hrs...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50206243
PNG
(CHEMBL3918431)
Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)|
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4.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
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
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50235306
PNG
(CHEMBL4084621)
Show SMILES C1N=C(Nc2cc(ncn2)-n2ccnc2)O[C@]11CN2CCC1CC2 |r,wD:16.18,t:1,TLB:0:16:19.20:23.22,THB:15:16:19.20:23.22,(31.2,-13.57,;31.65,-12.09,;30.38,-11.22,;30.34,-9.66,;31.67,-8.85,;31.64,-7.31,;32.95,-6.51,;34.32,-7.25,;34.35,-8.8,;33.03,-9.6,;32.91,-4.97,;31.64,-4.11,;32.08,-2.63,;33.62,-2.59,;34.13,-4.04,;29.15,-12.15,;29.66,-13.6,;30.52,-14.71,;28.75,-15.67,;28.49,-16.79,;27.69,-15.62,;28.18,-14.23,;26.95,-13.14,;27.24,-14.35,)|
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8.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50386376
PNG
(CHEMBL2046865)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6](-c1ccccc1)-c1ccccc1)-[#6](=O)-[#6]-[#6]-c1ccc(-[#8])cc1 |r|
Show InChI InChI=1S/C29H34N4O3/c30-29(31)32-20-8-7-13-25(26(35)19-16-21-14-17-24(34)18-15-21)33-28(36)27(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-12,14-15,17-18,25,27,34H,7-8,13,16,19-20H2,(H,33,36)(H4,30,31,32)/t25-/m1/s1
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]peptideYY from NPY1 receptor in human SK-N-MC cells after 1 hr by scintillation counting


ACS Med Chem Lett 3: 222-226 (2012)


Article DOI: 10.1021/ml200265m
BindingDB Entry DOI: 10.7270/Q2ZP475V
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Rattus norvegicus)
BDBM50318112
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES COCCN1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C28H33ClN6O3/c1-18-14-21(35-10-8-34(9-11-35)12-13-38-2)16-23-26(18)33-27(32-23)25-22(6-7-30-28(25)37)31-17-24(36)19-4-3-5-20(29)15-19/h3-7,14-16,24,36H,8-13,17H2,1-2H3,(H,32,33)(H2,30,31,37)/t24-/m1/s1
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28n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of rat IGF1R


Bioorg Med Chem Lett 20: 3182-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.057
BindingDB Entry DOI: 10.7270/Q2GX4BQB
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=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
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50211195
PNG
(CHEMBL3944506)
Show SMILES COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)|
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38n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr54-alpha-bungarotoxin from rat alpha7 nAChR expressed in HEK293 cell membranes co-expressing human RIC3 measured after 2 hrs...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50164613
PNG
((-)-Spiro[1-azabicyclo(2.2.2)octane-3,5'-oxazolidi...)
Show SMILES O=C1NC[C@@]2(CN3CCC2CC3)O1 |wU:4.13,(17.66,3,;16.71,1.79,;17.15,.32,;15.87,-.57,;14.65,.37,;14.65,-1.17,;13.32,-1.92,;13.8,-.68,;12.7,-.03,;13.32,1.16,;12,.37,;12,-1.17,;15.17,1.82,)|
Show InChI InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H,1-6H2,(H,10,12)/t9-/m0/s1
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92n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from rat hippocampal alpha7 nAChR measured after 2 hrs by TopCount scintillation counting method


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
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
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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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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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=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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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
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25960
PNG
(amino-N-({3-[12-methyl-8-(methylamino)-3-thia-1,7,...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CNS(N)(=O)=O)c1
Show InChI InChI=1S/C17H18N6O2S2/c1-10-8-20-16-15(19-2)22-13-7-14(26-17(13)23(10)16)12-5-3-4-11(6-12)9-21-27(18,24)25/h3-8,21H,9H2,1-2H3,(H,19,22)(H2,18,24,25)
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
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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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=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 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))
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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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 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 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 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 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 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
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50206258
PNG
(CHEMBL3963469)
Show SMILES C1N=C(Nc2nccn3cccc23)O[C@]11CN2CCC1CC2 |r,wU:14.15,t:1,TLB:13:14:17.18:21.20,THB:0:14:17.18:21.20,(21.01,-33.98,;22.38,-33.28,;22.14,-31.76,;23.23,-30.67,;24.72,-31.07,;25.11,-32.55,;26.59,-32.95,;27.68,-31.87,;27.28,-30.38,;28.12,-29.09,;27.16,-27.89,;25.72,-28.44,;25.8,-29.98,;20.62,-31.52,;19.92,-32.89,;19.18,-34.16,;17.91,-33.58,;17.91,-31.66,;18.74,-30.58,;18.74,-32.21,;17.18,-32.89,;16.39,-34.07,)|
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of Ca2+ flux by Fluo-4-AM dye based FLIPR as...


ACS Med Chem Lett 8: 133-137 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00471
BindingDB Entry DOI: 10.7270/Q2765HBF
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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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-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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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-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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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=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 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 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
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50206256
PNG
(CHEMBL3917985)
Show SMILES Clc1cnn2ccc(NC3=NC[C@@]4(CN5CCC4CC5)O3)nc12 |r,wU:12.21,t:9,TLB:20:12:15.16:19.18,THB:11:12:15.16:19.18,(13.35,-28.59,;13.27,-30.12,;14.47,-31.09,;13.92,-32.53,;12.39,-32.45,;11.28,-33.55,;9.8,-33.15,;9.41,-31.66,;7.91,-31.26,;6.82,-32.35,;7.06,-33.88,;5.68,-34.58,;4.59,-33.48,;3.85,-34.76,;2.57,-34.18,;2.57,-32.25,;3.41,-31.17,;3.41,-32.8,;1.84,-33.48,;1.04,-34.67,;5.29,-32.11,;10.49,-30.56,;11.98,-30.96,)|
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of Ca2+ flux by Fluo-4-AM dye based FLIPR as...


ACS Med Chem Lett 8: 133-137 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00471
BindingDB Entry DOI: 10.7270/Q2765HBF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50206241
PNG
(CHEMBL3901366)
Show SMILES Cc1cn2cccc2c(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 |r,wU:13.23,t:11,TLB:21:13:16.17:20.19,THB:12:13:16.17:20.19,(11.73,-42.59,;11.34,-41.11,;12.43,-40.02,;12.03,-38.53,;12.87,-37.24,;11.9,-36.04,;10.46,-36.59,;10.54,-38.13,;9.47,-39.22,;7.98,-38.83,;6.89,-39.92,;7.13,-41.44,;5.75,-42.13,;4.66,-41.04,;3.93,-42.32,;2.65,-41.73,;2.65,-39.82,;3.49,-38.74,;3.49,-40.36,;1.92,-41.04,;1.13,-42.22,;5.37,-39.67,;9.86,-40.71,)|
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of Ca2+ flux by Fluo-4-AM dye based FLIPR as...


ACS Med Chem Lett 8: 133-137 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00471
BindingDB Entry DOI: 10.7270/Q2765HBF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211207
PNG
(CHEMBL3950038)
Show SMILES C1C2CCCN1CC21CN=C(Nc2nc3ccccc3s2)O1 |t:11,TLB:21:7:0:4.2.3|
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25965
PNG
(amino-N-(2-{3-[12-methyl-8-(methylamino)-3-thia-1,...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CCNS(N)(=O)=O)c1
Show InChI InChI=1S/C18H20N6O2S2/c1-11-10-21-17-16(20-2)23-14-9-15(27-18(14)24(11)17)13-5-3-4-12(8-13)6-7-22-28(19,25)26/h3-5,8-10,22H,6-7H2,1-2H3,(H,20,23)(H2,19,25,26)
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
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