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PubMed code 26935940

Compile data set for download or QSAR
Found 23 hits of Enzyme Inhibition Constant Data   
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 serotonin transporter


(Rattus norvegicus (rat))		BDBM50149945
PNG
(CHEMBL3770205)
Show SMILES CN1C2CCC1CC(C2)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H29BrN6O5S/c1-33(2)14-13-29-26(36)21(15-24(34)32-23-12-11-19(27)16-30-23)31-25(35)18-9-7-17(8-10-18)20-5-3-4-6-22(20)39(28,37)38/h3-12,16,21H,13-15H2,1-2H3,(H,29,36)(H,31,35)(H2,28,37,38)(H,30,32,34)
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n/an/a 0.230n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of 5-HT in Wistar rat synaptosomes assessed as [3H]-5-HT reuptake by liquid scintillation counting

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50149944
PNG
(CHEMBL3770202)
Show SMILES CN1C2CCC1CC(C2)c1ccc(C)c(Br)c1
Show InChI InChI=1S/C22H20ClN3O4S/c23-16-7-11-18(12-8-16)26-22(28)14-13-21(27)25-17-9-5-15(6-10-17)19-3-1-2-4-20(19)31(24,29)30/h1-12H,13-14H2,(H,25,27)(H,26,28)(H2,24,29,30)
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n/an/a 1.40n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of 5-HT in Wistar rat synaptosomes assessed as [3H]-5-HT reuptake by liquid scintillation counting

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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n/an/a 2.20n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of rat COMT

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50149947
PNG
(CHEMBL3770126)
Show SMILES CN1C2CCC1CC(C2)Oc1ccc2cc(-c3ccoc3)c(=O)oc2c1
Show InChI InChI=1S/C27H29BrN6O5S/c1-33-12-14-34(15-13-33)27(37)22(16-25(35)32-24-11-10-20(28)17-30-24)31-26(36)19-8-6-18(7-9-19)21-4-2-3-5-23(21)40(29,38)39/h2-11,17,22H,12-16H2,1H3,(H,31,36)(H2,29,38,39)(H,30,32,35)
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n/an/a 2.90n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of 5-HT in Wistar rat synaptosomes assessed as [3H]-5-HT reuptake by liquid scintillation counting

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50149946
PNG
(CHEMBL3770400)
Show SMILES COc1cc2ccc(OC3CC4CCC(C3)N4C)cc2oc1=O
Show InChI InChI=1S/C32H36BrN5O4/c33-26-12-13-29(34-21-26)36-30(39)20-28(32(41)38-14-4-1-5-15-38)35-31(40)24-10-8-23(9-11-24)27-7-3-2-6-25(27)22-37-16-18-42-19-17-37/h2-3,6-13,21,28H,1,4-5,14-20,22H2,(H,35,40)(H,34,36,39)/t28-/m1/s1
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n/an/a 9.90n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of DAT in Wistar rat synaptosomes assessed as [3H]-DA reuptake by liquid scintillation counting

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50337911
PNG
((+/-)-1-(1-(3,4-dichlorophenyl)cyclohexyl)-N,N-dim...)
Show SMILES CC(N(C)C)C1(CCCCC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H23Cl2N/c1-12(19(2)3)16(9-5-4-6-10-16)13-7-8-14(17)15(18)11-13/h7-8,11-12H,4-6,9-10H2,1-3H3
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n/an/a 10n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human norepinephrine transporter assessed as reduction in [3H]-NA reuptake

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50149946
PNG
(CHEMBL3770400)
Show SMILES COc1cc2ccc(OC3CC4CCC(C3)N4C)cc2oc1=O
Show InChI InChI=1S/C32H36BrN5O4/c33-26-12-13-29(34-21-26)36-30(39)20-28(32(41)38-14-4-1-5-15-38)35-31(40)24-10-8-23(9-11-24)27-7-3-2-6-25(27)22-37-16-18-42-19-17-37/h2-3,6-13,21,28H,1,4-5,14-20,22H2,(H,35,40)(H,34,36,39)/t28-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of 5-HT in Wistar rat synaptosomes assessed as [3H]-5-HT reuptake by liquid scintillation counting

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50149942
PNG
(CHEMBL3770663)
Show SMILES CNC[C@@]1(CC[C@@](C)(O)CC1)c1ccc2ccccc2c1 |r,wU:6.7,wD:3.2,(-7.77,.92,;-6.7,1.54,;-5.36,.77,;-4.02,1.54,;-5.36,2.27,;-5.36,3.81,;-4.03,4.58,;-5.11,5.17,;-2.95,5.18,;-2.69,3.81,;-2.69,2.27,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,)|
Show InChI InChI=1S/C26H26BrN5O5S/c27-19-11-12-23(29-16-19)31-24(33)15-21(26(35)32-13-3-4-14-32)30-25(34)18-9-7-17(8-10-18)20-5-1-2-6-22(20)38(28,36)37/h1-2,5-12,16,21H,3-4,13-15H2,(H,30,34)(H2,28,36,37)(H,29,31,33)
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n/an/a 11n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 5-HT transporter expressed in HEK293 cells assessed as reduction in [3H]-5-HT reuptake

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50337911
PNG
((+/-)-1-(1-(3,4-dichlorophenyl)cyclohexyl)-N,N-dim...)
Show SMILES CC(N(C)C)C1(CCCCC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H23Cl2N/c1-12(19(2)3)16(9-5-4-6-10-16)13-7-8-14(17)15(18)11-13/h7-8,11-12H,4-6,9-10H2,1-3H3
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n/an/a 12n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 5-HT transporter expressed in HEK293 cells assessed as reduction in [3H]-5-HT reuptake

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50149940
PNG
(CHEMBL3770651 | US10562878, Compound 203)
Show SMILES CN(C)CC1(CCCC(O)C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H32ClN7O3/c1-33(2)18-24-29-12-15-35(24)21-9-6-19(7-10-21)26(37)31-22(27(38)34-13-4-3-5-14-34)16-25(36)32-23-11-8-20(28)17-30-23/h6-12,15,17,22H,3-5,13-14,16,18H2,1-2H3,(H,31,37)(H,30,32,36)/t22-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DA transporter assessed as reduction in [3H]-DA reuptake

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50149944
PNG
(CHEMBL3770202)
Show SMILES CN1C2CCC1CC(C2)c1ccc(C)c(Br)c1
Show InChI InChI=1S/C22H20ClN3O4S/c23-16-7-11-18(12-8-16)26-22(28)14-13-21(27)25-17-9-5-15(6-10-17)19-3-1-2-4-20(19)31(24,29)30/h1-12H,13-14H2,(H,25,27)(H,26,28)(H2,24,29,30)
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n/an/a 13n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of DAT in Wistar rat synaptosomes assessed as [3H]-DA reuptake by liquid scintillation counting

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50149940
PNG
(CHEMBL3770651 | US10562878, Compound 203)
Show SMILES CN(C)CC1(CCCC(O)C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H32ClN7O3/c1-33(2)18-24-29-12-15-35(24)21-9-6-19(7-10-21)26(37)31-22(27(38)34-13-4-3-5-14-34)16-25(36)32-23-11-8-20(28)17-30-23/h6-12,15,17,22H,3-5,13-14,16,18H2,1-2H3,(H,31,37)(H,30,32,36)/t22-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human norepinephrine transporter assessed as reduction in [3H]-NA reuptake

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50149941
PNG
(CHEMBL3769872)
Show SMILES CC(C)C(C)[C@]1(CC[C@@](C)(O)CC1)c1ccc2ccccc2c1 |r,wU:5.13,wD:8.9,(-7.77,.92,;-6.7,1.54,;-6.7,2.77,;-5.36,.77,;-5.36,-.47,;-4.02,1.54,;-2.69,2.27,;-2.69,3.81,;-4.03,4.58,;-5.11,5.17,;-2.95,5.18,;-5.36,3.81,;-5.36,2.27,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,)|
Show InChI InChI=1S/C21H20BrN5O4S/c22-14-7-10-19(25-12-14)27-20(28)11-17(23)21(29)26-15-8-5-13(6-9-15)16-3-1-2-4-18(16)32(24,30)31/h1-10,12,17H,11,23H2,(H,26,29)(H2,24,30,31)(H,25,27,28)
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n/an/a 18n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 5-HT transporter expressed in HEK293 cells assessed as reduction in [3H]-5-HT reuptake

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50149941
PNG
(CHEMBL3769872)
Show SMILES CC(C)C(C)[C@]1(CC[C@@](C)(O)CC1)c1ccc2ccccc2c1 |r,wU:5.13,wD:8.9,(-7.77,.92,;-6.7,1.54,;-6.7,2.77,;-5.36,.77,;-5.36,-.47,;-4.02,1.54,;-2.69,2.27,;-2.69,3.81,;-4.03,4.58,;-5.11,5.17,;-2.95,5.18,;-5.36,3.81,;-5.36,2.27,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,)|
Show InChI InChI=1S/C21H20BrN5O4S/c22-14-7-10-19(25-12-14)27-20(28)11-17(23)21(29)26-15-8-5-13(6-9-15)16-3-1-2-4-18(16)32(24,30)31/h1-10,12,17H,11,23H2,(H,26,29)(H2,24,30,31)(H,25,27,28)
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n/an/a 21n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DA transporter assessed as reduction in [3H]-DA reuptake

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50149941
PNG
(CHEMBL3769872)
Show SMILES CC(C)C(C)[C@]1(CC[C@@](C)(O)CC1)c1ccc2ccccc2c1 |r,wU:5.13,wD:8.9,(-7.77,.92,;-6.7,1.54,;-6.7,2.77,;-5.36,.77,;-5.36,-.47,;-4.02,1.54,;-2.69,2.27,;-2.69,3.81,;-4.03,4.58,;-5.11,5.17,;-2.95,5.18,;-5.36,3.81,;-5.36,2.27,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,)|
Show InChI InChI=1S/C21H20BrN5O4S/c22-14-7-10-19(25-12-14)27-20(28)11-17(23)21(29)26-15-8-5-13(6-9-15)16-3-1-2-4-18(16)32(24,30)31/h1-10,12,17H,11,23H2,(H,26,29)(H2,24,30,31)(H,25,27,28)
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n/an/a 33n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human norepinephrine transporter assessed as reduction in [3H]-NA reuptake

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50149942
PNG
(CHEMBL3770663)
Show SMILES CNC[C@@]1(CC[C@@](C)(O)CC1)c1ccc2ccccc2c1 |r,wU:6.7,wD:3.2,(-7.77,.92,;-6.7,1.54,;-5.36,.77,;-4.02,1.54,;-5.36,2.27,;-5.36,3.81,;-4.03,4.58,;-5.11,5.17,;-2.95,5.18,;-2.69,3.81,;-2.69,2.27,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,)|
Show InChI InChI=1S/C26H26BrN5O5S/c27-19-11-12-23(29-16-19)31-24(33)15-21(26(35)32-13-3-4-14-32)30-25(34)18-9-7-17(8-10-18)20-5-1-2-6-22(20)38(28,36)37/h1-2,5-12,16,21H,3-4,13-15H2,(H,30,34)(H2,28,36,37)(H,29,31,33)
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n/an/a 33n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human norepinephrine transporter assessed as reduction in [3H]-NA reuptake

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50149945
PNG
(CHEMBL3770205)
Show SMILES CN1C2CCC1CC(C2)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H29BrN6O5S/c1-33(2)14-13-29-26(36)21(15-24(34)32-23-12-11-19(27)16-30-23)31-25(35)18-9-7-17(8-10-18)20-5-3-4-6-22(20)39(28,37)38/h3-12,16,21H,13-15H2,1-2H3,(H,29,36)(H,31,35)(H2,28,37,38)(H,30,32,34)
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n/an/a 34n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of DAT in Wistar rat synaptosomes assessed as [3H]-DA reuptake by liquid scintillation counting

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50337911
PNG
((+/-)-1-(1-(3,4-dichlorophenyl)cyclohexyl)-N,N-dim...)
Show SMILES CC(N(C)C)C1(CCCCC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H23Cl2N/c1-12(19(2)3)16(9-5-4-6-10-16)13-7-8-14(17)15(18)11-13/h7-8,11-12H,4-6,9-10H2,1-3H3
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n/an/a 36n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DA transporter assessed as reduction in [3H]-DA reuptake

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50149942
PNG
(CHEMBL3770663)
Show SMILES CNC[C@@]1(CC[C@@](C)(O)CC1)c1ccc2ccccc2c1 |r,wU:6.7,wD:3.2,(-7.77,.92,;-6.7,1.54,;-5.36,.77,;-4.02,1.54,;-5.36,2.27,;-5.36,3.81,;-4.03,4.58,;-5.11,5.17,;-2.95,5.18,;-2.69,3.81,;-2.69,2.27,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,)|
Show InChI InChI=1S/C26H26BrN5O5S/c27-19-11-12-23(29-16-19)31-24(33)15-21(26(35)32-13-3-4-14-32)30-25(34)18-9-7-17(8-10-18)20-5-1-2-6-22(20)38(28,36)37/h1-2,5-12,16,21H,3-4,13-15H2,(H,30,34)(H2,28,36,37)(H,29,31,33)
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n/an/a 40n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DA transporter assessed as reduction in [3H]-DA reuptake

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50149940
PNG
(CHEMBL3770651 | US10562878, Compound 203)
Show SMILES CN(C)CC1(CCCC(O)C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H32ClN7O3/c1-33(2)18-24-29-12-15-35(24)21-9-6-19(7-10-21)26(37)31-22(27(38)34-13-4-3-5-14-34)16-25(36)32-23-11-8-20(28)17-30-23/h6-12,15,17,22H,3-5,13-14,16,18H2,1-2H3,(H,31,37)(H,30,32,36)/t22-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 5-HT transporter expressed in HEK293 cells assessed as reduction in [3H]-5-HT reuptake

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50149947
PNG
(CHEMBL3770126)
Show SMILES CN1C2CCC1CC(C2)Oc1ccc2cc(-c3ccoc3)c(=O)oc2c1
Show InChI InChI=1S/C27H29BrN6O5S/c1-33-12-14-34(15-13-33)27(37)22(16-25(35)32-24-11-10-20(28)17-30-24)31-26(36)19-8-6-18(7-9-19)21-4-2-3-5-23(21)40(29,38)39/h2-11,17,22H,12-16H2,1H3,(H,31,36)(H2,29,38,39)(H,30,32,35)
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n/an/a 70n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of DAT in Wistar rat synaptosomes assessed as [3H]-DA reuptake by liquid scintillation counting

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50149943
PNG
(CHEMBL3770406)
Show SMILES CCC(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
Show InChI InChI=1S/C22H20ClN3O4S/c23-18-5-3-4-17(14-18)22(28)26-13-12-25-21(27)16-10-8-15(9-11-16)19-6-1-2-7-20(19)31(24,29)30/h1-11,14H,12-13H2,(H,25,27)(H,26,28)(H2,24,29,30)
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n/an/a 151n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of rat COMT

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50248106
PNG
(CHEMBL461101 | ELTROMBOPAG | Eltrombopag olamine)
Show SMILES Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1N=Nc1cccc(-c2cccc(c2)C(O)=O)c1O |w:16.18|
Show InChI InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)
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n/an/a 690n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel tail current

Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%