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Compile Data Set for Download or QSAR

Found 109 hits with Last Name = 'masurier' and Initial = 'n'   
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
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 |c:19|
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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5 -47.4n/an/an/an/an/an/a25



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


(Homo sapiens (Human))
BDBM163721
PNG
(3-Cyclohexyl-5-{4-[4-(2,3-dichlorophenyl)piperazin...)
Show SMILES Clc1cccc(N2CCN(CCCCC3NC(=NNC3=O)C3CCCCC3)CC2)c1Cl |c:16|
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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5 -47.4n/an/an/an/an/an/a25



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


(Homo sapiens (Human))
BDBM163720
PNG
(3-Cyclohexyl-5-{4-[4-(2-(methylthio)phenyl)piperaz...)
Show SMILES CSc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)C2CCCCC2)CC1 |c:19|
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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6 -46.9n/an/an/an/an/an/a25



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 |c:19|
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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9 -45.9n/an/an/an/an/an/a25



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 |c:19|
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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14 -44.8n/an/an/an/an/an/a25



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


(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 |c:16|
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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16 -44.5n/an/an/an/an/an/a25



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


(Homo sapiens (Human))
BDBM163714
PNG
(5-{4-[4-(2-(Methylthio)phenyl)piperazin-1-yl]butyl...)
Show SMILES CSc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)c2ccccc2)CC1 |c:19|
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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17 -44.3n/an/an/an/an/an/a25



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


(Homo sapiens (Human))
BDBM22869
PNG
(6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...)
Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1 |c:8,15|
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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18 -44.2n/an/an/an/an/an/a25



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


(Homo sapiens (Human))
BDBM163719
PNG
(3-Cyclohexyl-5-{4-[4-(2-methoxyphenyl)piperazin-1-...)
Show SMILES COc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)C2CCCCC2)CC1 |c:19|
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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20 -43.9n/an/an/an/an/an/a25



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


(Homo sapiens (Human))
BDBM163713
PNG
(5-{4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl}-3-p...)
Show SMILES COc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)c2ccccc2)CC1 |c:19|
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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27 -43.2n/an/an/an/an/an/a25



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 |c:19|
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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28 -43.1n/an/an/an/an/an/a25



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 |c:16|
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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32 -42.8n/an/an/an/an/an/a25



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 |c:18|
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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37 -42.4n/an/an/an/an/an/a25



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 |c:16|
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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70 -40.8n/an/an/an/an/an/a25



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 |c:3|
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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79 -40.5n/an/an/an/an/an/a25



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


(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 |c:18|
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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79 -40.5n/an/an/an/an/an/a25



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


(Homo sapiens (Human))
BDBM163718
PNG
(3-(2-Chlorophenyl)-5-{4-[4-(2-fluorophenyl)piperaz...)
Show SMILES Fc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)c2ccccc2Cl)CC1 |c:18|
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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91 -40.2n/an/an/an/an/an/a25



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


(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 |c:3|
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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95 -40.1n/an/an/an/an/an/a25



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


(Homo sapiens (Human))
BDBM163715
PNG
(5-{4-[4-(2-Fluorophenyl)piperazin-1-yl]butyl}-3-ph...)
Show SMILES Fc1ccccc1N1CCN(CCCCC2NC(=NNC2=O)c2ccccc2)CC1 |c:18|
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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100 -40.0n/an/an/an/an/an/a25



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 |c:18|
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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119 -39.5n/an/an/an/an/an/a25



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 |c:8,15|
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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143 -39.1n/an/an/an/an/an/a25



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
Plasminogen


(Homo sapiens (Human))
BDBM588058
PNG
(US11541023, Compound 6)
Show SMILES CC(C)c1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1
PDB
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670n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 &#...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
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 |c:18|
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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698 -35.1n/an/an/an/an/an/a25



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
Kallikrein-6


(Homo sapiens (Human))
BDBM588055
PNG
(US11541023, Compound 3)
Show SMILES NCc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
PDB
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790n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 &#...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM50574434
PNG
(CHEMBL4861066)
Show SMILES Cl.NCc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
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800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Non-competitive inhibition of KLK6 (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins by Dixon plot analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02175
BindingDB Entry DOI: 10.7270/Q2Z89H6C
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM50574435
PNG
(CHEMBL4862261)
Show SMILES Cl.COc1ccc2c(O)c(ccc2c1)C(=O)Nc1ccc(CN)cc1
PDB
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1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of KLK6 (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins by Dixon plot analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02175
BindingDB Entry DOI: 10.7270/Q2Z89H6C
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM588057
PNG
(US11541023, Compound 5)
Show SMILES COc1ccc2c(O)c(ccc2c1)C(=O)Nc1ccc(CN)cc1
PDB
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1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 &#...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50574434
PNG
(CHEMBL4861066)
Show SMILES Cl.NCc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
PDB
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1.30E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of plasmin (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins by Dixon plot analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02175
BindingDB Entry DOI: 10.7270/Q2Z89H6C
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM588055
PNG
(US11541023, Compound 3)
Show SMILES NCc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
PDB
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1.32E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 &#...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM50574432
PNG
(CHEMBL4863108)
Show SMILES Cl.CC(C)c1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1
PDB
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1.50E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of KLK6 (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins by Dixon plot analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02175
BindingDB Entry DOI: 10.7270/Q2Z89H6C
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50574433
PNG
(CHEMBL4852575)
Show SMILES Cl.NCc1ccc(NC(=O)c2ccc3ccccc3c2O)cc1
PDB
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1.50E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of plasmin (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins by Dixon plot analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02175
BindingDB Entry DOI: 10.7270/Q2Z89H6C
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM588054
PNG
(US11541023, Compound 2)
Show SMILES NCc1ccc(NC(=O)c2ccc3ccccc3c2O)cc1
PDB
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1.51E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 &#...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM588058
PNG
(US11541023, Compound 6)
Show SMILES CC(C)c1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1
PDB
MMDB

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1.75E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 &#...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM588056
PNG
(US11541023, Compound 4)
Show SMILES Cc1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1
PDB
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1.92E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 &#...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM50574431
PNG
(CHEMBL4847066)
Show SMILES Cl.Cc1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1
PDB
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2.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of KLK6 (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins by Dixon plot analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02175
BindingDB Entry DOI: 10.7270/Q2Z89H6C
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM588057
PNG
(US11541023, Compound 5)
Show SMILES COc1ccc2c(O)c(ccc2c1)C(=O)Nc1ccc(CN)cc1
PDB
MMDB

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2.16E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 &#...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM588054
PNG
(US11541023, Compound 2)
Show SMILES NCc1ccc(NC(=O)c2ccc3ccccc3c2O)cc1
PDB
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2.26E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 &#...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))
BDBM50574434
PNG
(CHEMBL4861066)
Show SMILES Cl.NCc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
PDB

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2.40E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of KLK1 (unknown origin) assessed as release of AMC fluorescent product using H-PFR-AMC as substrate incubated for 30 mins by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02175
BindingDB Entry DOI: 10.7270/Q2Z89H6C
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM50574433
PNG
(CHEMBL4852575)
Show SMILES Cl.NCc1ccc(NC(=O)c2ccc3ccccc3c2O)cc1
PDB
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2.40E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of KLK6 (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins by Dixon plot analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02175
BindingDB Entry DOI: 10.7270/Q2Z89H6C
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM50574430
PNG
(CHEMBL4853943)
Show SMILES Cl.CC(C)(C)c1ccc(O)c(c1)C(=O)Nc1ccc(CN)cc1
PDB
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4.30E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of KLK6 (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins by Dixon plot analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02175
BindingDB Entry DOI: 10.7270/Q2Z89H6C
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM588053
PNG
(US11541023, Compound 1)
Show SMILES CC(C)(C)c1ccc(O)c(c1)C(=O)Nc1ccc(CN)cc1
PDB
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4.44E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 &#...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM588056
PNG
(US11541023, Compound 4)
Show SMILES Cc1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1
PDB
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4.66E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 &#...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM588053
PNG
(US11541023, Compound 1)
Show SMILES CC(C)(C)c1ccc(O)c(c1)C(=O)Nc1ccc(CN)cc1
PDB
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1.44E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 &#...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50574430
PNG
(CHEMBL4853943)
Show SMILES Cl.CC(C)(C)c1ccc(O)c(c1)C(=O)Nc1ccc(CN)cc1
PDB
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1.45E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of plasmin (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins by Dixon plot analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02175
BindingDB Entry DOI: 10.7270/Q2Z89H6C
More data for this
Ligand-Target Pair
Kallikrein-7


(Homo sapiens (Human))
BDBM50073221
PNG
(CHEMBL3408420)
Show SMILES COc1ccc(cc1OC)C1=Nc2nc3ccccn3c2C(=O)[C@H](Cc2ccccc2)N1 |r,t:11|
Show InChI InChI=1S/C25H22N4O3/c1-31-19-12-11-17(15-20(19)32-2)24-26-18(14-16-8-4-3-5-9-16)23(30)22-25(28-24)27-21-10-6-7-13-29(21)22/h3-13,15,18H,14H2,1-2H3,(H,26,28)/t18-/m0/s1
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2.70E+4n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Competitive inhibition of human KLK7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate by Lineweaver-Burk plot analysis


Eur J Med Chem 93: 202-13 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.008
BindingDB Entry DOI: 10.7270/Q27P913V
More data for this
Ligand-Target Pair
Kallikrein-7


(Homo sapiens (Human))
BDBM50073222
PNG
(CHEMBL3125572)
Show SMILES Cc1ccccc1C1=Nc2nc3ccccn3c2C(=O)[C@H](Cc2ccccc2)N1 |r,t:8|
Show InChI InChI=1S/C24H20N4O/c1-16-9-5-6-12-18(16)23-25-19(15-17-10-3-2-4-11-17)22(29)21-24(27-23)26-20-13-7-8-14-28(20)21/h2-14,19H,15H2,1H3,(H,25,27)/t19-/m0/s1
PDB
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PC cid
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Article
PubMed
5.06E+4n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Competitive inhibition of human KLK7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate by Lineweaver-Burk plot analysis


Eur J Med Chem 93: 202-13 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.008
BindingDB Entry DOI: 10.7270/Q27P913V
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM588055
PNG
(US11541023, Compound 3)
Show SMILES NCc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
PDB
MMDB

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n/an/a 1.17E+3n/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 &#...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM588055
PNG
(US11541023, Compound 3)
Show SMILES NCc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
PDB
MMDB

NCI pathway
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UniProtKB/SwissProt

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n/an/a 1.23E+3n/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (PAR2) and 1 μl o...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM588054
PNG
(US11541023, Compound 2)
Show SMILES NCc1ccc(NC(=O)c2ccc3ccccc3c2O)cc1
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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UniChem
US Patent
n/an/a 1.50E+3n/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 &#...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM588054
PNG
(US11541023, Compound 2)
Show SMILES NCc1ccc(NC(=O)c2ccc3ccccc3c2O)cc1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
UniChem
US Patent
n/an/a 1.50E+3n/an/an/an/an/an/a


TBA

Assay Description
In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 &#...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K35ZH4
More data for this
Ligand-Target Pair
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