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Compile Data Set for Download or QSAR

Found 22 hits from Jagiellonian University Medical College   
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
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM163719
PNG
(3-Cyclohexyl-5-{4-[4-(2-methoxyphenyl)piperazin-1-...)
Show SMILES COc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)C2CCCCC2)CC1
Show InChI InChI=1S/C24H37N5O2/c1-31-22-13-6-5-12-21(22)29-17-15-28(16-18-29)14-8-7-11-20-24(30)27-26-23(25-20)19-9-3-2-4-10-19/h5-6,12-13,19-20H,2-4,7-11,14-18H2,1H3,(H,25,26)(H,27,30)
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5n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM163721
PNG
(3-Cyclohexyl-5-{4-[4-(2,3-dichlorophenyl)piperazin...)
Show SMILES Clc1cccc(N2CCN(CCCCC3NC(=NNC3=O)C3CCCCC3)CC2)c1Cl
Show InChI InChI=1S/C23H33Cl2N5O/c24-18-9-6-11-20(21(18)25)30-15-13-29(14-16-30)12-5-4-10-19-23(31)28-27-22(26-19)17-7-2-1-3-8-17/h6,9,11,17,19H,1-5,7-8,10,12-16H2,(H,26,27)(H,28,31)
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5n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM163720
PNG
(3-Cyclohexyl-5-{4-[4-(2-(methylthio)phenyl)piperaz...)
Show SMILES CSc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)C2CCCCC2)CC1
Show InChI InChI=1S/C24H37N5OS/c1-31-22-13-6-5-12-21(22)29-17-15-28(16-18-29)14-8-7-11-20-24(30)27-26-23(25-20)19-9-3-2-4-10-19/h5-6,12-13,19-20H,2-4,7-11,14-18H2,1H3,(H,25,26)(H,27,30)
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6n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM163713
PNG
(5-{4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl}-3-p...)
Show SMILES COc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)c2ccccc2)CC1
Show InChI InChI=1S/C24H31N5O2/c1-31-22-13-6-5-12-21(22)29-17-15-28(16-18-29)14-8-7-11-20-24(30)27-26-23(25-20)19-9-3-2-4-10-19/h2-6,9-10,12-13,20H,7-8,11,14-18H2,1H3,(H,25,26)(H,27,30)
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9n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM163720
PNG
(3-Cyclohexyl-5-{4-[4-(2-(methylthio)phenyl)piperaz...)
Show SMILES CSc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)C2CCCCC2)CC1
Show InChI InChI=1S/C24H37N5OS/c1-31-22-13-6-5-12-21(22)29-17-15-28(16-18-29)14-8-7-11-20-24(30)27-26-23(25-20)19-9-3-2-4-10-19/h5-6,12-13,19-20H,2-4,7-11,14-18H2,1H3,(H,25,26)(H,27,30)
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14n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM163717
PNG
(5-{4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butyl}-...)
Show SMILES Clc1cccc(N2CCN(CCCCC3NC(=NNC3=O)c3ccccc3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N5O/c24-18-9-6-11-20(21(18)25)30-15-13-29(14-16-30)12-5-4-10-19-23(31)28-27-22(26-19)17-7-2-1-3-8-17/h1-3,6-9,11,19H,4-5,10,12-16H2,(H,26,27)(H,28,31)
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16n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM163714
PNG
(5-{4-[4-(2-(Methylthio)phenyl)piperazin-1-yl]butyl...)
Show SMILES CSc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)c2ccccc2)CC1
Show InChI InChI=1S/C24H31N5OS/c1-31-22-13-6-5-12-21(22)29-17-15-28(16-18-29)14-8-7-11-20-24(30)27-26-23(25-20)19-9-3-2-4-10-19/h2-6,9-10,12-13,20H,7-8,11,14-18H2,1H3,(H,25,26)(H,27,30)
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17n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM22869
PNG
(6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...)
Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3
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18n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM163719
PNG
(3-Cyclohexyl-5-{4-[4-(2-methoxyphenyl)piperazin-1-...)
Show SMILES COc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)C2CCCCC2)CC1
Show InChI InChI=1S/C24H37N5O2/c1-31-22-13-6-5-12-21(22)29-17-15-28(16-18-29)14-8-7-11-20-24(30)27-26-23(25-20)19-9-3-2-4-10-19/h5-6,12-13,19-20H,2-4,7-11,14-18H2,1H3,(H,25,26)(H,27,30)
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20n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM163713
PNG
(5-{4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl}-3-p...)
Show SMILES COc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)c2ccccc2)CC1
Show InChI InChI=1S/C24H31N5O2/c1-31-22-13-6-5-12-21(22)29-17-15-28(16-18-29)14-8-7-11-20-24(30)27-26-23(25-20)19-9-3-2-4-10-19/h2-6,9-10,12-13,20H,7-8,11,14-18H2,1H3,(H,25,26)(H,27,30)
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27n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM163714
PNG
(5-{4-[4-(2-(Methylthio)phenyl)piperazin-1-yl]butyl...)
Show SMILES CSc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)c2ccccc2)CC1
Show InChI InChI=1S/C24H31N5OS/c1-31-22-13-6-5-12-21(22)29-17-15-28(16-18-29)14-8-7-11-20-24(30)27-26-23(25-20)19-9-3-2-4-10-19/h2-6,9-10,12-13,20H,7-8,11,14-18H2,1H3,(H,25,26)(H,27,30)
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28n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM163721
PNG
(3-Cyclohexyl-5-{4-[4-(2,3-dichlorophenyl)piperazin...)
Show SMILES Clc1cccc(N2CCN(CCCCC3NC(=NNC3=O)C3CCCCC3)CC2)c1Cl
Show InChI InChI=1S/C23H33Cl2N5O/c24-18-9-6-11-20(21(18)25)30-15-13-29(14-16-30)12-5-4-10-19-23(31)28-27-22(26-19)17-7-2-1-3-8-17/h6,9,11,17,19H,1-5,7-8,10,12-16H2,(H,26,27)(H,28,31)
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32n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM163718
PNG
(3-(2-Chlorophenyl)-5-{4-[4-(2-fluorophenyl)piperaz...)
Show SMILES Fc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)c2ccccc2Cl)CC1
Show InChI InChI=1S/C23H27ClFN5O/c24-18-8-2-1-7-17(18)22-26-20(23(31)28-27-22)10-5-6-12-29-13-15-30(16-14-29)21-11-4-3-9-19(21)25/h1-4,7-9,11,20H,5-6,10,12-16H2,(H,26,27)(H,28,31)
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37n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM163717
PNG
(5-{4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butyl}-...)
Show SMILES Clc1cccc(N2CCN(CCCCC3NC(=NNC3=O)c3ccccc3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N5O/c24-18-9-6-11-20(21(18)25)30-15-13-29(14-16-30)12-5-4-10-19-23(31)28-27-22(26-19)17-7-2-1-3-8-17/h1-3,6-9,11,19H,4-5,10,12-16H2,(H,26,27)(H,28,31)
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70n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM163716
PNG
(5-{4-[4-(4-Chlorophenyl)piperazin-1-yl]butyl}-3-ph...)
Show SMILES Clc1ccc(cc1)N1CCN(CCCCC2NC(=NNC2=O)c2ccccc2)CC1
Show InChI InChI=1S/C23H28ClN5O/c24-19-9-11-20(12-10-19)29-16-14-28(15-17-29)13-5-4-8-21-23(30)27-26-22(25-21)18-6-2-1-3-7-18/h1-3,6-7,9-12,21H,4-5,8,13-17H2,(H,25,26)(H,27,30)
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79n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM163712
PNG
(3-Phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-4,5-d...)
Show SMILES O=C1NN=C(NC1CCCCN1CCN(CC1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H29N5O/c29-23-21(24-22(25-26-23)19-9-3-1-4-10-19)13-7-8-14-27-15-17-28(18-16-27)20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18H2,(H,24,25)(H,26,29)
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79n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM163718
PNG
(3-(2-Chlorophenyl)-5-{4-[4-(2-fluorophenyl)piperaz...)
Show SMILES Fc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)c2ccccc2Cl)CC1
Show InChI InChI=1S/C23H27ClFN5O/c24-18-8-2-1-7-17(18)22-26-20(23(31)28-27-22)10-5-6-12-29-13-15-30(16-14-29)21-11-4-3-9-19(21)25/h1-4,7-9,11,20H,5-6,10,12-16H2,(H,26,27)(H,28,31)
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91n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM163712
PNG
(3-Phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-4,5-d...)
Show SMILES O=C1NN=C(NC1CCCCN1CCN(CC1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H29N5O/c29-23-21(24-22(25-26-23)19-9-3-1-4-10-19)13-7-8-14-27-15-17-28(18-16-27)20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18H2,(H,24,25)(H,26,29)
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95n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM163715
PNG
(5-{4-[4-(2-Fluorophenyl)piperazin-1-yl]butyl}-3-ph...)
Show SMILES Fc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)c2ccccc2)CC1
Show InChI InChI=1S/C23H28FN5O/c24-19-10-4-5-12-21(19)29-16-14-28(15-17-29)13-7-6-11-20-23(30)27-26-22(25-20)18-8-2-1-3-9-18/h1-5,8-10,12,20H,6-7,11,13-17H2,(H,25,26)(H,27,30)
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100n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM163715
PNG
(5-{4-[4-(2-Fluorophenyl)piperazin-1-yl]butyl}-3-ph...)
Show SMILES Fc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)c2ccccc2)CC1
Show InChI InChI=1S/C23H28FN5O/c24-19-10-4-5-12-21(19)29-16-14-28(15-17-29)13-7-6-11-20-23(30)27-26-22(25-20)18-8-2-1-3-9-18/h1-5,8-10,12,20H,6-7,11,13-17H2,(H,25,26)(H,27,30)
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119n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM22869
PNG
(6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...)
Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3
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143n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM163716
PNG
(5-{4-[4-(4-Chlorophenyl)piperazin-1-yl]butyl}-3-ph...)
Show SMILES Clc1ccc(cc1)N1CCN(CCCCC2NC(=NNC2=O)c2ccccc2)CC1
Show InChI InChI=1S/C23H28ClN5O/c24-19-9-11-20(12-10-19)29-16-14-28(15-17-29)13-5-4-8-21-23(30)27-26-22(25-21)18-6-2-1-3-7-18/h1-3,6-7,9-12,21H,4-5,8,13-17H2,(H,25,26)(H,27,30)
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698n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College



Assay Description
All assays were incubated in a total volume of 200 mL in 96-well microtiter plates for 1 h at 37 C, except for 5-HT1ARs which were incubated at room...


Chem Biol Drug Des 86: 697-703 (2015)


Article DOI: 10.1111/cbdd.12539
BindingDB Entry DOI: 10.7270/Q2DR2T86
More data for this
Ligand-Target Pair