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PubMed code 22309909

Compile data set for download or QSAR
Found 37 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


(Homo sapiens (Human))		BDBM50063266
PNG
(6-Nitro-2-piperazin-1-yl-quinoline | 6-nitroquipaz...)
Show SMILES [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCNCC1
Show InChI InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2
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 0.170n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human SERT

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM25876
PNG
(4,4-dimethyl-1-{4-[4-(quinolin-2-yl)piperazin-1-yl...)
Show SMILES CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ccc3ccccc3n2)C(=O)C1
Show InChI InChI=1S/C24H32N4O2/c1-24(2)17-22(29)28(23(30)18-24)12-6-5-11-26-13-15-27(16-14-26)21-10-9-19-7-3-4-8-20(19)25-21/h3-4,7-10H,5-6,11-18H2,1-2H3
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 11n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM25869
PNG
(2-{4-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]but...)
Show SMILES CC1CN(CCN1CCCCN1C(=O)c2ccccc2C1=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C26H28N4O2/c1-19-18-29(24-13-12-20-8-2-5-11-23(20)27-24)17-16-28(19)14-6-7-15-30-25(31)21-9-3-4-10-22(21)26(30)32/h2-5,8-13,19H,6-7,14-18H2,1H3
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 13n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50363815
PNG
(CHEMBL1945686)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CC(C)(C)CC1=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C25H34N4O2/c1-19-18-28(22-11-10-20-8-4-5-9-21(20)26-22)15-14-27(19)12-6-7-13-29-23(30)16-25(2,3)17-24(29)31/h4-5,8-11,19H,6-7,12-18H2,1-3H3
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 15n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM25873
PNG
(8-{4-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]but...)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C27H36N4O2/c1-21-20-30(24-11-10-22-8-2-3-9-23(22)28-24)17-16-29(21)14-6-7-15-31-25(32)18-27(19-26(31)33)12-4-5-13-27/h2-3,8-11,21H,4-7,12-20H2,1H3
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 24n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50014407
PNG
(2-(piperazin-1-yl)quinoline | 2-Piperazin-1-yl-qui...)
Show SMILES C1CN(CCN1)c1ccc2ccccc2n1
Show InChI InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
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 30n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human SERT

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM25871
PNG
(1-{4-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]but...)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CCCC1=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C23H30N4O2/c1-18-17-26(21-12-11-19-7-2-3-8-20(19)24-21)16-15-25(18)13-4-5-14-27-22(28)9-6-10-23(27)29/h2-3,7-8,11-12,18H,4-6,9-10,13-17H2,1H3
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 37n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM25874
PNG
(2-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-2,3-d...)
Show SMILES O=C1N(CCCCN2CCN(CC2)c2ccc3ccccc3n2)C(=O)c2ccccc12
Show InChI InChI=1S/C25H26N4O2/c30-24-20-8-2-3-9-21(20)25(31)29(24)14-6-5-13-27-15-17-28(18-16-27)23-12-11-19-7-1-4-10-22(19)26-23/h1-4,7-12H,5-6,13-18H2
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 39n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM25875
PNG
(8-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-8-aza...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ccc2ccccc2n1
Show InChI InChI=1S/C26H34N4O2/c31-24-19-26(11-3-4-12-26)20-25(32)30(24)14-6-5-13-28-15-17-29(18-16-28)23-10-9-21-7-1-2-8-22(21)27-23/h1-2,7-10H,3-6,11-20H2
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 39n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50363810
PNG
(CHEMBL1945681)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CC(C)(C)CC1=O)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C25H33N5O4/c1-18-17-28(22-9-6-19-14-20(30(33)34)7-8-21(19)26-22)13-12-27(18)10-4-5-11-29-23(31)15-25(2,3)16-24(29)32/h6-9,14,18H,4-5,10-13,15-17H2,1-3H3
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 221n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50014407
PNG
(2-(piperazin-1-yl)quinoline | 2-Piperazin-1-yl-qui...)
Show SMILES C1CN(CCN1)c1ccc2ccccc2n1
Show InChI InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
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 230n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM25872
PNG
(2-{3-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]pro...)
Show SMILES CC1CN(CCN1CCCN1C(=O)c2ccccc2C1=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C25H26N4O2/c1-18-17-28(23-12-11-19-7-2-5-10-22(19)26-23)16-15-27(18)13-6-14-29-24(30)20-8-3-4-9-21(20)25(29)31/h2-5,7-12,18H,6,13-17H2,1H3
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 275n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50363806
PNG
(CHEMBL1945475)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CCCC1=O)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C23H29N5O4/c1-17-16-26(21-10-7-18-15-19(28(31)32)8-9-20(18)24-21)14-13-25(17)11-2-3-12-27-22(29)5-4-6-23(27)30/h7-10,15,17H,2-6,11-14,16H2,1H3
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 711n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50363808
PNG
(CHEMBL1945679)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C27H35N5O4/c1-20-19-30(24-9-6-21-16-22(32(35)36)7-8-23(21)28-24)15-14-29(20)12-4-5-13-31-25(33)17-27(18-26(31)34)10-2-3-11-27/h6-9,16,20H,2-5,10-15,17-19H2,1H3
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 777n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50363809
PNG
(CHEMBL1945680)
Show SMILES [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C26H33N5O4/c32-24-18-26(9-1-2-10-26)19-25(33)30(24)12-4-3-11-28-13-15-29(16-14-28)23-8-5-20-17-21(31(34)35)6-7-22(20)27-23/h5-8,17H,1-4,9-16,18-19H2
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 1.10E+3n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50363813
PNG
(CHEMBL1945684)
Show SMILES CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ccc3c(Cl)cccc3n2)C(=O)C1
Show InChI InChI=1S/C24H31ClN4O2/c1-24(2)16-22(30)29(23(31)17-24)11-4-3-10-27-12-14-28(15-13-27)21-9-8-18-19(25)6-5-7-20(18)26-21/h5-9H,3-4,10-17H2,1-2H3
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 1.40E+3n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50363811
PNG
(CHEMBL1945682)
Show SMILES CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ccc3cc(ccc3n2)[N+]([O-])=O)C(=O)C1
Show InChI InChI=1S/C24H31N5O4/c1-24(2)16-22(30)28(23(31)17-24)10-4-3-9-26-11-13-27(14-12-26)21-8-5-18-15-19(29(32)33)6-7-20(18)25-21/h5-8,15H,3-4,9-14,16-17H2,1-2H3
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 2.10E+3n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50363814
PNG
(CHEMBL1945685)
Show SMILES CC(=O)Nc1ccc2nc(ccc2c1)N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C28H37N5O3/c1-21(34)29-23-7-8-24-22(18-23)6-9-25(30-24)32-16-14-31(15-17-32)12-4-5-13-33-26(35)19-28(20-27(33)36)10-2-3-11-28/h6-9,18H,2-5,10-17,19-20H2,1H3,(H,29,34)
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 3.20E+3n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50363807
PNG
(CHEMBL1945678)
Show SMILES [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCN(CCCCN2C(=O)CCCC2=O)CC1
Show InChI InChI=1S/C22H27N5O4/c28-21-4-3-5-22(29)26(21)11-2-1-10-24-12-14-25(15-13-24)20-9-6-17-16-18(27(30)31)7-8-19(17)23-20/h6-9,16H,1-5,10-15H2
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 1.06E+4n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50363812
PNG
(CHEMBL1945683)
Show SMILES [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C25H25N5O4/c31-24-20-5-1-2-6-21(20)25(32)29(24)12-4-3-11-27-13-15-28(16-14-27)23-10-7-18-17-19(30(33)34)8-9-22(18)26-23/h1-2,5-10,17H,3-4,11-16H2
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 5.90E+4n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM25869
PNG
(2-{4-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]but...)
Show SMILES CC1CN(CCN1CCCCN1C(=O)c2ccccc2C1=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C26H28N4O2/c1-19-18-29(24-13-12-20-8-2-5-11-23(20)27-24)17-16-28(19)14-6-7-15-30-25(31)21-9-3-4-10-22(21)26(30)32/h2-5,8-13,19H,6-7,14-18H2,1H3
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n/an/a 33.4n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM25871
PNG
(1-{4-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]but...)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CCCC1=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C23H30N4O2/c1-18-17-26(21-12-11-19-7-2-3-8-20(19)24-21)16-15-25(18)13-4-5-14-27-22(28)9-6-10-23(27)29/h2-3,7-8,11-12,18H,4-6,9-10,13-17H2,1H3
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n/an/a 50n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM25873
PNG
(8-{4-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]but...)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C27H36N4O2/c1-21-20-30(24-11-10-22-8-2-3-9-23(22)28-24)17-16-29(21)14-6-7-15-31-25(32)18-27(19-26(31)33)12-4-5-13-27/h2-3,8-11,21H,4-7,12-20H2,1H3
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n/an/a 75n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM25872
PNG
(2-{3-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]pro...)
Show SMILES CC1CN(CCN1CCCN1C(=O)c2ccccc2C1=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C25H26N4O2/c1-18-17-28(23-12-11-19-7-2-5-10-22(19)26-23)16-15-27(18)13-6-14-29-24(30)20-8-3-4-9-21(20)25(29)31/h2-5,7-12,18H,6,13-17H2,1H3
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n/an/a 80n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM25874
PNG
(2-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-2,3-d...)
Show SMILES O=C1N(CCCCN2CCN(CC2)c2ccc3ccccc3n2)C(=O)c2ccccc12
Show InChI InChI=1S/C25H26N4O2/c30-24-20-8-2-3-9-21(20)25(31)29(24)14-6-5-13-27-15-17-28(18-16-27)23-12-11-19-7-1-4-10-22(19)26-23/h1-4,7-12H,5-6,13-18H2
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n/an/a 95.5n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM25875
PNG
(8-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-8-aza...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ccc2ccccc2n1
Show InChI InChI=1S/C26H34N4O2/c31-24-19-26(11-3-4-12-26)20-25(32)30(24)14-6-5-13-28-15-17-29(18-16-28)23-10-9-21-7-1-2-8-22(21)27-23/h1-2,7-10H,3-6,11-20H2
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n/an/a 112n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM25876
PNG
(4,4-dimethyl-1-{4-[4-(quinolin-2-yl)piperazin-1-yl...)
Show SMILES CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ccc3ccccc3n2)C(=O)C1
Show InChI InChI=1S/C24H32N4O2/c1-24(2)17-22(29)28(23(30)18-24)12-6-5-11-26-13-15-27(16-14-26)21-10-9-19-7-3-4-8-20(19)25-21/h3-4,7-10H,5-6,11-18H2,1-2H3
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n/an/a 146n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50363815
PNG
(CHEMBL1945686)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CC(C)(C)CC1=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C25H34N4O2/c1-19-18-28(22-11-10-20-8-4-5-9-21(20)26-22)15-14-27(19)12-6-7-13-29-23(30)16-25(2,3)17-24(29)31/h4-5,8-11,19H,6-7,12-18H2,1-3H3
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n/an/a 171n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50363806
PNG
(CHEMBL1945475)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CCCC1=O)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C23H29N5O4/c1-17-16-26(21-10-7-18-15-19(28(31)32)8-9-20(18)24-21)14-13-25(17)11-2-3-12-27-22(29)5-4-6-23(27)30/h7-10,15,17H,2-6,11-14,16H2,1H3
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n/an/a 268n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50363811
PNG
(CHEMBL1945682)
Show SMILES CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ccc3cc(ccc3n2)[N+]([O-])=O)C(=O)C1
Show InChI InChI=1S/C24H31N5O4/c1-24(2)16-22(30)28(23(31)17-24)10-4-3-9-26-11-13-27(14-12-26)21-8-5-18-15-19(29(32)33)6-7-20(18)25-21/h5-8,15H,3-4,9-14,16-17H2,1-2H3
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n/an/a 616n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50363810
PNG
(CHEMBL1945681)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CC(C)(C)CC1=O)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C25H33N5O4/c1-18-17-28(22-9-6-19-14-20(30(33)34)7-8-21(19)26-22)13-12-27(18)10-4-5-11-29-23(31)15-25(2,3)16-24(29)32/h6-9,14,18H,4-5,10-13,15-17H2,1-3H3
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n/an/a 807n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50363807
PNG
(CHEMBL1945678)
Show SMILES [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCN(CCCCN2C(=O)CCCC2=O)CC1
Show InChI InChI=1S/C22H27N5O4/c28-21-4-3-5-22(29)26(21)11-2-1-10-24-12-14-25(15-13-24)20-9-6-17-16-18(27(30)31)7-8-19(17)23-20/h6-9,16H,1-5,10-15H2
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n/an/a 921n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50363808
PNG
(CHEMBL1945679)
Show SMILES CC1CN(CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O)c1ccc2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C27H35N5O4/c1-20-19-30(24-9-6-21-16-22(32(35)36)7-8-23(21)28-24)15-14-29(20)12-4-5-13-31-25(33)17-27(18-26(31)34)10-2-3-11-27/h6-9,16,20H,2-5,10-15,17-19H2,1H3
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n/an/a 1.35E+3n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50363813
PNG
(CHEMBL1945684)
Show SMILES CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ccc3c(Cl)cccc3n2)C(=O)C1
Show InChI InChI=1S/C24H31ClN4O2/c1-24(2)16-22(30)29(23(31)17-24)11-4-3-10-27-12-14-28(15-13-27)21-9-8-18-19(25)6-5-7-20(18)26-21/h5-9H,3-4,10-17H2,1-2H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50363812
PNG
(CHEMBL1945683)
Show SMILES [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C25H25N5O4/c31-24-20-5-1-2-6-21(20)25(32)29(24)12-4-3-11-27-13-15-28(16-14-27)23-10-7-18-17-19(30(33)34)8-9-22(18)26-23/h1-2,5-10,17H,3-4,11-16H2
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n/an/a 4.13E+3n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50363814
PNG
(CHEMBL1945685)
Show SMILES CC(=O)Nc1ccc2nc(ccc2c1)N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C28H37N5O3/c1-21(34)29-23-7-8-24-22(18-23)6-9-25(30-24)32-16-14-31(15-17-32)12-4-5-13-33-26(35)19-28(20-27(33)36)10-2-3-11-28/h6-9,18H,2-5,10-17,19-20H2,1H3,(H,29,34)
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n/an/a 1.88E+4n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50363809
PNG
(CHEMBL1945680)
Show SMILES [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C26H33N5O4/c32-24-18-26(9-1-2-10-26)19-25(33)30(24)12-4-3-11-28-13-15-29(16-14-28)23-8-5-20-17-21(31(34)35)6-7-22(20)27-23/h5-8,17H,1-4,9-16,18-19H2
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n/an/a 2.59E+4n/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter

Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%