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7 similar compounds to monomer 50252221

Compile data set for download or QSAR
Wt: 435.5
BDBM50252180
Wt: 435.5
BDBM50252181
Wt: 428.5
BDBM50252219
Wt: 428.5
BDBM50252220
Wt: 435.5
BDBM50252222
Wt: 436.5
BDBM50252278
Wt: 436.5
BDBM50252279

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50252180,50252181,50252219,50252220,50252222,50252278,50252279   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50252278
PNG
(3-[(1,4-cis)-4-(4-Quinoxalin-5-yl-piperazin-1-yl)-...)
Show SMILES N#Cc1ccc2[nH]cc([C@@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4nccnc34)c2c1
Show InChI InChI=1S/C27H28N6/c28-17-19-4-9-24-22(16-19)23(18-31-24)20-5-7-21(8-6-20)32-12-14-33(15-13-32)26-3-1-2-25-27(26)30-11-10-29-25/h1-4,9-11,16,18,20-21,31H,5-8,12-15H2/t20-,21+
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1.10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site


Bioorg Med Chem 16: 6707-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.075
BindingDB Entry DOI: 10.7270/Q2GT5MZ4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50252222
PNG
(3-[(1,4-trans)-4-(4-Quinolin-8-yl-piperazin-1-yl)-...)
Show SMILES N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4cccnc34)c2c1
Show InChI InChI=1S/C28H29N5/c29-18-20-6-11-26-24(17-20)25(19-31-26)21-7-9-23(10-8-21)32-13-15-33(16-14-32)27-5-1-3-22-4-2-12-30-28(22)27/h1-6,11-12,17,19,21,23,31H,7-10,13-16H2/t21-,23-
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2.90n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem 16: 6707-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.075
BindingDB Entry DOI: 10.7270/Q2GT5MZ4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50252180
PNG
(3-[(1,4-cis)-4-(4-Quinolin-5-yl-piperazin-1-yl)-cy...)
Show SMILES N#Cc1ccc2[nH]cc([C@@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4ncccc34)c2c1
Show InChI InChI=1S/C28H29N5/c29-18-20-6-11-27-24(17-20)25(19-31-27)21-7-9-22(10-8-21)32-13-15-33(16-14-32)28-5-1-4-26-23(28)3-2-12-30-26/h1-6,11-12,17,19,21-22,31H,7-10,13-16H2/t21-,22+
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3.5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site


Bioorg Med Chem 16: 6707-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.075
BindingDB Entry DOI: 10.7270/Q2GT5MZ4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50252219
PNG
(8-{4-[(1,4-cis)-4-(5-Fluoro-1H-indol-3-yl)-cyclohe...)
Show SMILES Fc1ccc2[nH]cc([C@@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4cccnc34)c2c1
Show InChI InChI=1S/C27H29FN4/c28-21-8-11-25-23(17-21)24(18-30-25)19-6-9-22(10-7-19)31-13-15-32(16-14-31)26-5-1-3-20-4-2-12-29-27(20)26/h1-5,8,11-12,17-19,22,30H,6-7,9-10,13-16H2/t19-,22+
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4.60n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site


Bioorg Med Chem 16: 6707-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.075
BindingDB Entry DOI: 10.7270/Q2GT5MZ4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50252181
PNG
(3-[(1,4-trans)-4-(4-Quinolin-5-yl-piperazin-1-yl)-...)
Show SMILES N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4ncccc34)c2c1
Show InChI InChI=1S/C28H29N5/c29-18-20-6-11-27-24(17-20)25(19-31-27)21-7-9-22(10-8-21)32-13-15-33(16-14-32)28-5-1-4-26-23(28)3-2-12-30-26/h1-6,11-12,17,19,21-22,31H,7-10,13-16H2/t21-,22-
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4.90n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site


Bioorg Med Chem 16: 6707-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.075
BindingDB Entry DOI: 10.7270/Q2GT5MZ4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50252181
PNG
(3-[(1,4-trans)-4-(4-Quinolin-5-yl-piperazin-1-yl)-...)
Show SMILES N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4ncccc34)c2c1
Show InChI InChI=1S/C28H29N5/c29-18-20-6-11-27-24(17-20)25(19-31-27)21-7-9-22(10-8-21)32-13-15-33(16-14-32)28-5-1-4-26-23(28)3-2-12-30-26/h1-6,11-12,17,19,21-22,31H,7-10,13-16H2/t21-,22-
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6.20n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem 16: 6707-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.075
BindingDB Entry DOI: 10.7270/Q2GT5MZ4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50252220
PNG
(8-{4-[(1,4-trans)-4-(5-Fluoro-1H-indol-3-yl)-cyclo...)
Show SMILES Fc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4cccnc34)c2c1
Show InChI InChI=1S/C27H29FN4/c28-21-8-11-25-23(17-21)24(18-30-25)19-6-9-22(10-7-19)31-13-15-32(16-14-31)26-5-1-3-20-4-2-12-29-27(20)26/h1-5,8,11-12,17-19,22,30H,6-7,9-10,13-16H2/t19-,22-
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6.5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem 16: 6707-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.075
BindingDB Entry DOI: 10.7270/Q2GT5MZ4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50252279
PNG
(3-[(1,4-trans)-4-(4-Quinoxalin-5-yl-piperazin-1-yl...)
Show SMILES N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4nccnc34)c2c1
Show InChI InChI=1S/C27H28N6/c28-17-19-4-9-24-22(16-19)23(18-31-24)20-5-7-21(8-6-20)32-12-14-33(15-13-32)26-3-1-2-25-27(26)30-11-10-29-25/h1-4,9-11,16,18,20-21,31H,5-8,12-15H2/t20-,21-
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9.10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem 16: 6707-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.075
BindingDB Entry DOI: 10.7270/Q2GT5MZ4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50252279
PNG
(3-[(1,4-trans)-4-(4-Quinoxalin-5-yl-piperazin-1-yl...)
Show SMILES N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4nccnc34)c2c1
Show InChI InChI=1S/C27H28N6/c28-17-19-4-9-24-22(16-19)23(18-31-24)20-5-7-21(8-6-20)32-12-14-33(15-13-32)26-3-1-2-25-27(26)30-11-10-29-25/h1-4,9-11,16,18,20-21,31H,5-8,12-15H2/t20-,21-
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13.6n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site


Bioorg Med Chem 16: 6707-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.075
BindingDB Entry DOI: 10.7270/Q2GT5MZ4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50252222
PNG
(3-[(1,4-trans)-4-(4-Quinolin-8-yl-piperazin-1-yl)-...)
Show SMILES N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4cccnc34)c2c1
Show InChI InChI=1S/C28H29N5/c29-18-20-6-11-26-24(17-20)25(19-31-26)21-7-9-23(10-8-21)32-13-15-33(16-14-32)27-5-1-3-22-4-2-12-30-28(22)27/h1-6,11-12,17,19,21,23,31H,7-10,13-16H2/t21-,23-
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20n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site


Bioorg Med Chem 16: 6707-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.075
BindingDB Entry DOI: 10.7270/Q2GT5MZ4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50252220
PNG
(8-{4-[(1,4-trans)-4-(5-Fluoro-1H-indol-3-yl)-cyclo...)
Show SMILES Fc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4cccnc34)c2c1
Show InChI InChI=1S/C27H29FN4/c28-21-8-11-25-23(17-21)24(18-30-25)19-6-9-22(10-7-19)31-13-15-32(16-14-31)26-5-1-3-20-4-2-12-29-27(20)26/h1-5,8,11-12,17-19,22,30H,6-7,9-10,13-16H2/t19-,22-
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39.3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site


Bioorg Med Chem 16: 6707-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.075
BindingDB Entry DOI: 10.7270/Q2GT5MZ4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50252180
PNG
(3-[(1,4-cis)-4-(4-Quinolin-5-yl-piperazin-1-yl)-cy...)
Show SMILES N#Cc1ccc2[nH]cc([C@@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4ncccc34)c2c1
Show InChI InChI=1S/C28H29N5/c29-18-20-6-11-27-24(17-20)25(19-31-27)21-7-9-22(10-8-21)32-13-15-33(16-14-32)28-5-1-4-26-23(28)3-2-12-30-26/h1-6,11-12,17,19,21-22,31H,7-10,13-16H2/t21-,22+
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58.1n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem 16: 6707-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.075
BindingDB Entry DOI: 10.7270/Q2GT5MZ4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50252219
PNG
(8-{4-[(1,4-cis)-4-(5-Fluoro-1H-indol-3-yl)-cyclohe...)
Show SMILES Fc1ccc2[nH]cc([C@@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4cccnc34)c2c1
Show InChI InChI=1S/C27H29FN4/c28-21-8-11-25-23(17-21)24(18-30-25)19-6-9-22(10-7-19)31-13-15-32(16-14-31)26-5-1-3-20-4-2-12-29-27(20)26/h1-5,8,11-12,17-19,22,30H,6-7,9-10,13-16H2/t19-,22+
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69.7n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem 16: 6707-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.075
BindingDB Entry DOI: 10.7270/Q2GT5MZ4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50252278
PNG
(3-[(1,4-cis)-4-(4-Quinoxalin-5-yl-piperazin-1-yl)-...)
Show SMILES N#Cc1ccc2[nH]cc([C@@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4nccnc34)c2c1
Show InChI InChI=1S/C27H28N6/c28-17-19-4-9-24-22(16-19)23(18-31-24)20-5-7-21(8-6-20)32-12-14-33(15-13-32)26-3-1-2-25-27(26)30-11-10-29-25/h1-4,9-11,16,18,20-21,31H,5-8,12-15H2/t20-,21+
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156n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem 16: 6707-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.075
BindingDB Entry DOI: 10.7270/Q2GT5MZ4
More data for this
Ligand-Target Pair