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Compile Data Set for Download or QSAR

Found 4647 hits with Last Name = 'thompson' and Initial = 'c'   
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
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora B ATP binding site by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50019443
PNG
(1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human adrenergic beta2 receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50019443
PNG
(1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
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0.520n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human adrenergic beta1 receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136685
PNG
(CHEMBL337822 | [3-Furan-2-yl-3-(naphthalen-1-yloxy...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccco1
Show InChI InChI=1S/C18H19NO2/c1-19-12-11-18(17-10-5-13-20-17)21-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,18-19H,11-12H2,1H3
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0.700n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit the reuptake of 5-HT at human serotonin transporter


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136672
PNG
(CHEMBL342716 | [3-(4-Fluoro-phenyl)-3-(naphthalen-...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccc(F)cc1
Show InChI InChI=1S/C20H20FNO/c1-22-14-13-19(16-9-11-17(21)12-10-16)23-20-8-4-6-15-5-2-3-7-18(15)20/h2-12,19,22H,13-14H2,1H3
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0.950n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391916
PNG
(CHEMBL2147556)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1ccccc1C(=O)NCC=C)-c1ccc(F)cc1 |r,c:9|
Show InChI InChI=1S/C29H30FN3O2/c1-3-16-31-27(34)25-7-5-4-6-20(25)12-14-29(35)15-13-22-17-26-21(18-28(22,29)2)19-32-33(26)24-10-8-23(30)9-11-24/h3-11,17,19,35H,1,12-16,18H2,2H3,(H,31,34)/t28-,29-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391923
PNG
(CHEMBL2147566)
Show SMILES CC(C)(CO)NC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1 |r,t:21|
Show InChI InChI=1S/C30H34FN3O3/c1-28(2,19-35)33-27(36)25-7-5-4-6-20(25)12-14-30(37)15-13-22-16-26-21(17-29(22,30)3)18-32-34(26)24-10-8-23(31)9-11-24/h4-11,16,18,35,37H,12-15,17,19H2,1-3H3,(H,33,36)/t29-,30-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136683
PNG
(CHEMBL142028 | Methyl-[3-(naphthalen-1-yloxy)-3-th...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccsc1
Show InChI InChI=1S/C18H19NOS/c1-19-11-9-17(15-10-12-21-13-15)20-18-8-4-6-14-5-2-3-7-16(14)18/h2-8,10,12-13,17,19H,9,11H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220910
PNG
((S)-1-(1H-indol-4-yloxy)-3-(cyclohexylamino)propan...)
Show SMILES O[C@@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C17H24N2O2/c20-14(11-19-13-5-2-1-3-6-13)12-21-17-8-4-7-16-15(17)9-10-18-16/h4,7-10,13-14,18-20H,1-3,5-6,11-12H2/t14-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DPAT from human 5HT1A receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136680
PNG
(CHEMBL424660 | N-methyl-3-(1-naphthyloxy)-3-(2-thi...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3
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1.40n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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1.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora C ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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1.80n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391920
PNG
(CHEMBL2147562)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1ccccc1C(N)=O)-c1ccc(F)cc1 |r,c:9|
Show InChI InChI=1S/C26H26FN3O2/c1-25-15-18-16-29-30(21-8-6-20(27)7-9-21)23(18)14-19(25)11-13-26(25,32)12-10-17-4-2-3-5-22(17)24(28)31/h2-9,14,16,32H,10-13,15H2,1H3,(H2,28,31)/t25-,26-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391913
PNG
(CHEMBL2147553)
Show SMILES CNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1 |r,t:17|
Show InChI InChI=1S/C27H28FN3O2/c1-26-16-19-17-30-31(22-9-7-21(28)8-10-22)24(19)15-20(26)12-14-27(26,33)13-11-18-5-3-4-6-23(18)25(32)29-2/h3-10,15,17,33H,11-14,16H2,1-2H3,(H,29,32)/t26-,27-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391917
PNG
(CHEMBL2147557)
Show SMILES CCCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1 |r,t:19|
Show InChI InChI=1S/C29H32FN3O2/c1-3-16-31-27(34)25-7-5-4-6-20(25)12-14-29(35)15-13-22-17-26-21(18-28(22,29)2)19-32-33(26)24-10-8-23(30)9-11-24/h4-11,17,19,35H,3,12-16,18H2,1-2H3,(H,31,34)/t28-,29-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391919
PNG
(CHEMBL2147561)
Show SMILES CCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1 |r,t:18|
Show InChI InChI=1S/C28H30FN3O2/c1-3-30-26(33)24-7-5-4-6-19(24)12-14-28(34)15-13-21-16-25-20(17-27(21,28)2)18-31-32(25)23-10-8-22(29)9-11-23/h4-11,16,18,34H,3,12-15,17H2,1-2H3,(H,30,33)/t27-,28-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136679
PNG
(CHEMBL141741 | Methyl-[3-(naphthalen-1-yloxy)-3-o-...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccccc1C
Show InChI InChI=1S/C21H23NO/c1-16-8-3-5-11-18(16)21(14-15-22-2)23-20-13-7-10-17-9-4-6-12-19(17)20/h3-13,21-22H,14-15H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136689
PNG
(CHEMBL141114 | Methyl-[3-(naphthalen-1-yloxy)-3-p-...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccc(C)cc1
Show InChI InChI=1S/C21H23NO/c1-16-10-12-18(13-11-16)20(14-15-22-2)23-21-9-5-7-17-6-3-4-8-19(17)21/h3-13,20,22H,14-15H2,1-2H3
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2.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136690
PNG
(CHEMBL337791 | [3-(3-Methoxy-phenyl)-3-(naphthalen...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1cccc(OC)c1
Show InChI InChI=1S/C21H23NO2/c1-22-14-13-20(17-9-5-10-18(15-17)23-2)24-21-12-6-8-16-7-3-4-11-19(16)21/h3-12,15,20,22H,13-14H2,1-2H3
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2.20n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136691
PNG
(CHEMBL139106 | [3-(2-Methoxy-phenyl)-3-(naphthalen...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccccc1OC
Show InChI InChI=1S/C21H23NO2/c1-22-15-14-21(18-11-5-6-12-19(18)23-2)24-20-13-7-9-16-8-3-4-10-17(16)20/h3-13,21-22H,14-15H2,1-2H3
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2.30n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50220910
PNG
((S)-1-(1H-indol-4-yloxy)-3-(cyclohexylamino)propan...)
Show SMILES O[C@@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C17H24N2O2/c20-14(11-19-13-5-2-1-3-6-13)12-21-17-8-4-7-16-15(17)9-10-18-16/h4,7-10,13-14,18-20H,1-3,5-6,11-12H2/t14-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human adrenergic beta1 receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136682
PNG
(CHEMBL141681 | Methyl-[3-(naphthalen-1-yloxy)-3-ph...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccccc1
Show InChI InChI=1S/C20H21NO/c1-21-15-14-19(17-9-3-2-4-10-17)22-20-13-7-11-16-8-5-6-12-18(16)20/h2-13,19,21H,14-15H2,1H3
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2.40n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50067499
PNG
((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1 |r,c:18|
Show InChI InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1
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2.66n/an/an/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 21: 5859-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.099
BindingDB Entry DOI: 10.7270/Q2K074P5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391924
PNG
(CHEMBL2147567)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1cccc(F)c1C(=O)NC1(CO)CC1)-c1ccc(F)cc1 |r,c:9|
Show InChI InChI=1S/C30H31F2N3O3/c1-28-16-20-17-33-35(23-7-5-22(31)6-8-23)25(20)15-21(28)10-12-30(28,38)11-9-19-3-2-4-24(32)26(19)27(37)34-29(18-36)13-14-29/h2-8,15,17,36,38H,9-14,16,18H2,1H3,(H,34,37)/t28-,30-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391925
PNG
(CHEMBL2147569)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O)-c1ccc(F)cc1 |r,c:9|
Show InChI InChI=1S/C26H25F2N3O2/c1-25-14-17-15-30-31(21-6-4-19(27)5-7-21)23(17)12-18(25)9-11-26(25,33)10-8-16-2-3-20(28)13-22(16)24(29)32/h2-7,12-13,15,33H,8-11,14H2,1H3,(H2,29,32)/t25-,26-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426352
PNG
(CHEMBL2321996)
Show SMILES CN1CC=CC[C@@H](C1)c1ccc(Cl)c(Cl)c1 |r,c:3|
Show InChI InChI=1S/C13H15Cl2N/c1-16-7-3-2-4-11(9-16)10-5-6-12(14)13(15)8-10/h2-3,5-6,8,11H,4,7,9H2,1H3/t11-/m0/s1
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3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50426355
PNG
(CHEMBL2321991)
Show SMILES OCC[C@@]1(CCCNC1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C13H17Cl2NO/c14-11-3-2-10(8-12(11)15)13(5-7-17)4-1-6-16-9-13/h2-3,8,16-17H,1,4-7,9H2/t13-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136686
PNG
(CHEMBL415244 | [3-(4-Methoxy-phenyl)-3-(naphthalen...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccc(OC)cc1
Show InChI InChI=1S/C21H23NO2/c1-22-15-14-20(17-10-12-18(23-2)13-11-17)24-21-9-5-7-16-6-3-4-8-19(16)21/h3-13,20,22H,14-15H2,1-2H3
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3.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220914
PNG
(1-(1H-indol-4-yloxy)-3-(cyclohexylamino)propan-2-o...)
Show SMILES OC(CNC1CCCCC1)COc1cccc2[nH]ccc12 |w:1.0|
Show InChI InChI=1S/C17H24N2O2/c20-14(11-19-13-5-2-1-3-6-13)12-21-17-8-4-7-16-15(17)9-10-18-16/h4,7-10,13-14,18-20H,1-3,5-6,11-12H2
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3.60n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DPAT from human 5HT1A receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50220910
PNG
((S)-1-(1H-indol-4-yloxy)-3-(cyclohexylamino)propan...)
Show SMILES O[C@@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C17H24N2O2/c20-14(11-19-13-5-2-1-3-6-13)12-21-17-8-4-7-16-15(17)9-10-18-16/h4,7-10,13-14,18-20H,1-3,5-6,11-12H2/t14-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human adrenergic beta2 receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136688
PNG
(CHEMBL139245 | [3-(4-Chloro-phenyl)-3-(naphthalen-...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H20ClNO/c1-22-14-13-19(16-9-11-17(21)12-10-16)23-20-8-4-6-15-5-2-3-7-18(15)20/h2-12,19,22H,13-14H2,1H3
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3.80n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220911
PNG
((S)-1-(adamantan-1-ylamino)-3-(1H-indol-4-yloxy)-p...)
Show SMILES O[C@@H](CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12 |TLB:3:4:7:11.9.10,THB:9:8:5:11.10.12,9:10:7.8.13:5,12:10:7:13.4.5,12:4:7:11.9.10|
Show InChI InChI=1S/C21H28N2O2/c24-17(13-25-20-3-1-2-19-18(20)4-5-22-19)12-23-21-9-14-6-15(10-21)8-16(7-14)11-21/h1-5,14-17,22-24H,6-13H2/t14?,15?,16?,17-,21?/m0/s1
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3.90n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DPAT from human 5HT1A receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50426353
PNG
(CHEMBL2321993)
Show SMILES OCC[C@@]1(CCCNC1)c1cc2ccccc2o1 |r|
Show InChI InChI=1S/C15H19NO2/c17-9-7-15(6-3-8-16-11-15)14-10-12-4-1-2-5-13(12)18-14/h1-2,4-5,10,16-17H,3,6-9,11H2/t15-/m1/s1
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4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50005548
PNG
((+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES CN1CC(c2ccccc2)c2cccc(N)c2C1
Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
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4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of NET in rat synaptosomal membrane


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50021218
PNG
((S)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoli...)
Show SMILES CN1C[C@@H](c2ccccc2)c2cccc(N)c2C1
Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m0/s1
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4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136675
PNG
(CHEMBL139277 | Methyl-[3-(naphthalen-1-yloxy)-3-m-...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1cccc(C)c1
Show InChI InChI=1S/C21H23NO/c1-16-7-5-10-18(15-16)20(13-14-22-2)23-21-12-6-9-17-8-3-4-11-19(17)21/h3-12,15,20,22H,13-14H2,1-2H3
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4n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391918
PNG
(CHEMBL2147558)
Show SMILES CC(C)NC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1 |r,t:19|
Show InChI InChI=1S/C29H32FN3O2/c1-19(2)32-27(34)25-7-5-4-6-20(25)12-14-29(35)15-13-22-16-26-21(17-28(22,29)3)18-31-33(26)24-10-8-23(30)9-11-24/h4-11,16,18-19,35H,12-15,17H2,1-3H3,(H,32,34)/t28-,29-/m0/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136676
PNG
(CHEMBL139168 | [3-(4-Bromo-phenyl)-3-(naphthalen-1...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccc(Br)cc1
Show InChI InChI=1S/C20H20BrNO/c1-22-14-13-19(16-9-11-17(21)12-10-16)23-20-8-4-6-15-5-2-3-7-18(15)20/h2-12,19,22H,13-14H2,1H3
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4.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426357
PNG
(CHEMBL2326695)
Show SMILES OCC[C@@]1(CCCCNC1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C14H19Cl2NO/c15-12-4-3-11(9-13(12)16)14(6-8-18)5-1-2-7-17-10-14/h3-4,9,17-18H,1-2,5-8,10H2/t14-/m1/s1
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4.20n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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4.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora C ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220911
PNG
((S)-1-(adamantan-1-ylamino)-3-(1H-indol-4-yloxy)-p...)
Show SMILES O[C@@H](CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12 |TLB:3:4:7:11.9.10,THB:9:8:5:11.10.12,9:10:7.8.13:5,12:10:7:13.4.5,12:4:7:11.9.10|
Show InChI InChI=1S/C21H28N2O2/c24-17(13-25-20-3-1-2-19-18(20)4-5-22-19)12-23-21-9-14-6-15(10-21)8-16(7-14)11-21/h1-5,14-17,22-24H,6-13H2/t14?,15?,16?,17-,21?/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5HT-stimulated [35S]GTPgammaS binding


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426352
PNG
(CHEMBL2321996)
Show SMILES CN1CC=CC[C@@H](C1)c1ccc(Cl)c(Cl)c1 |r,c:3|
Show InChI InChI=1S/C13H15Cl2N/c1-16-7-3-2-4-11(9-16)10-5-6-12(14)13(15)8-10/h2-3,5-6,8,11H,4,7,9H2,1H3/t11-/m0/s1
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5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50005548
PNG
((+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES CN1CC(c2ccccc2)c2cccc(N)c2C1
Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
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5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50426357
PNG
(CHEMBL2326695)
Show SMILES OCC[C@@]1(CCCCNC1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C14H19Cl2NO/c15-12-4-3-11(9-13(12)16)14(6-8-18)5-1-2-7-17-10-14/h3-4,9,17-18H,1-2,5-8,10H2/t14-/m1/s1
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5.10n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426351
PNG
(CHEMBL2321999)
Show SMILES Clc1ccc(cc1Cl)[C@@H]1CNCC=CC1 |r,c:13|
Show InChI InChI=1S/C12H13Cl2N/c13-11-5-4-9(7-12(11)14)10-3-1-2-6-15-8-10/h1-2,4-5,7,10,15H,3,6,8H2/t10-/m0/s1
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6n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426353
PNG
(CHEMBL2321993)
Show SMILES OCC[C@@]1(CCCNC1)c1cc2ccccc2o1 |r|
Show InChI InChI=1S/C15H19NO2/c17-9-7-15(6-3-8-16-11-15)14-10-12-4-1-2-5-13(12)18-14/h1-2,4-5,10,16-17H,3,6-9,11H2/t15-/m1/s1
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6n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426350
PNG
(CHEMBL2322000)
Show SMILES Clc1ccc(cc1Cl)[C@H]1CNCC=CC1 |r,c:13|
Show InChI InChI=1S/C12H13Cl2N/c13-11-5-4-9(7-12(11)14)10-3-1-2-6-15-8-10/h1-2,4-5,7,10,15H,3,6,8H2/t10-/m1/s1
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6n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
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