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PubMed code 31421966

Compile data set for download or QSAR
Found 20 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
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50525644
PNG
(CHEMBL4545912)
Show SMILES C#CCNC1CCc2cc(OCCCN3CCCCC3)ccc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-7-17-16-18(8-9-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,8-9,16,20-21H,3-7,10-15H2
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 2.60n/an/an/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Displacement of [3H] N-alpha methylhistamine from human recombinant H3 receptor expressed in HEK293 cells incubated for 90 min

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50525645
PNG
(CHEMBL4553116)
Show SMILES C#CCNC1CCc2ccc(OCCCN3CCCCC3)cc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-8-17-7-9-18(16-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,7,9,16,20-21H,3-6,8,10-15H2
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 6.70n/an/an/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Displacement of [3H] N-alpha methylhistamine from human recombinant H3 receptor expressed in HEK293 cells incubated for 90 min

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50525645
PNG
(CHEMBL4553116)
Show SMILES C#CCNC1CCc2ccc(OCCCN3CCCCC3)cc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-8-17-7-9-18(16-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,7,9,16,20-21H,3-6,8,10-15H2
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>10n/an/an/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Displacement of [3H] N-alpha methylhistamine from human recombinant H3 receptor expressed in HEK293 cells incubated for 90 min

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50525644
PNG
(CHEMBL4545912)
Show SMILES C#CCNC1CCc2cc(OCCCN3CCCCC3)ccc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-7-17-16-18(8-9-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,8-9,16,20-21H,3-7,10-15H2
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>10n/an/an/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Displacement of [3H] N-alpha methylhistamine from human recombinant H3 receptor expressed in HEK293 cells incubated for 90 min

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))		BDBM50525644
PNG
(CHEMBL4545912)
Show SMILES C#CCNC1CCc2cc(OCCCN3CCCCC3)ccc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-7-17-16-18(8-9-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,8-9,16,20-21H,3-7,10-15H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Displacement of [3H] pyrilamine from human H1 histamine receptor

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50525644
PNG
(CHEMBL4545912)
Show SMILES C#CCNC1CCc2cc(OCCCN3CCCCC3)ccc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-7-17-16-18(8-9-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,8-9,16,20-21H,3-7,10-15H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Displacement of [3H] spiperone from human D3 dopamine receptor

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50525644
PNG
(CHEMBL4545912)
Show SMILES C#CCNC1CCc2cc(OCCCN3CCCCC3)ccc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-7-17-16-18(8-9-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,8-9,16,20-21H,3-7,10-15H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Displacement of [3H] spiperone from human D2 dopamine receptor

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM50525644
PNG
(CHEMBL4545912)
Show SMILES C#CCNC1CCc2cc(OCCCN3CCCCC3)ccc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-7-17-16-18(8-9-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,8-9,16,20-21H,3-7,10-15H2
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>1.00E+5n/an/an/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Displacement of [3H] histamine from human H4 histamine receptor

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM10989
PNG
((1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-ami...)
Show SMILES C#CCN[C@@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
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n/an/a 4.40n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of rat brain MAO-B using [14C]-phenylethylamine as substrate preincubated for 60 mins followed by substrate addition and measured after 20...

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))		BDBM50525644
PNG
(CHEMBL4545912)
Show SMILES C#CCNC1CCc2cc(OCCCN3CCCCC3)ccc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-7-17-16-18(8-9-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,8-9,16,20-21H,3-7,10-15H2
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n/an/a 256n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 60 mins followed by substrate addition by discontinuous fluorime...

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))		BDBM50525644
PNG
(CHEMBL4545912)
Show SMILES C#CCNC1CCc2cc(OCCCN3CCCCC3)ccc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-7-17-16-18(8-9-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,8-9,16,20-21H,3-7,10-15H2
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n/an/a 991n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B using kynuramine as substrate by discontinuous fluorimetric analysis

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))		BDBM50525644
PNG
(CHEMBL4545912)
Show SMILES C#CCNC1CCc2cc(OCCCN3CCCCC3)ccc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-7-17-16-18(8-9-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,8-9,16,20-21H,3-7,10-15H2
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n/an/a 1.05E+3n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 30 mins followed by substrate addition by discontinuous fluorime...

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))		BDBM50525645
PNG
(CHEMBL4553116)
Show SMILES C#CCNC1CCc2ccc(OCCCN3CCCCC3)cc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-8-17-7-9-18(16-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,7,9,16,20-21H,3-6,8,10-15H2
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n/an/a 7.92E+3n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B using kynuramine as substrate by discontinuous fluorimetric analysis

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))		BDBM50525644
PNG
(CHEMBL4545912)
Show SMILES C#CCNC1CCc2cc(OCCCN3CCCCC3)ccc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-7-17-16-18(8-9-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,8-9,16,20-21H,3-7,10-15H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 60 mins followed by substrate addition by discontinuous fluorime...

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))		BDBM50525645
PNG
(CHEMBL4553116)
Show SMILES C#CCNC1CCc2ccc(OCCCN3CCCCC3)cc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-8-17-7-9-18(16-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,7,9,16,20-21H,3-6,8,10-15H2
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n/an/a 1.05E+4n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 60 mins followed by substrate addition by discontinuous fluorime...

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))		BDBM50525645
PNG
(CHEMBL4553116)
Show SMILES C#CCNC1CCc2ccc(OCCCN3CCCCC3)cc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-8-17-7-9-18(16-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,7,9,16,20-21H,3-6,8,10-15H2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 60 mins followed by substrate addition by discontinuous fluorime...

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))		BDBM50525644
PNG
(CHEMBL4545912)
Show SMILES C#CCNC1CCc2cc(OCCCN3CCCCC3)ccc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-7-17-16-18(8-9-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,8-9,16,20-21H,3-7,10-15H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 30 mins followed by substrate addition by discontinuous fluorime...

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))		BDBM50525645
PNG
(CHEMBL4553116)
Show SMILES C#CCNC1CCc2ccc(OCCCN3CCCCC3)cc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-8-17-7-9-18(16-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,7,9,16,20-21H,3-6,8,10-15H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate by discontinuous fluorimetric analysis

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))		BDBM50525644
PNG
(CHEMBL4545912)
Show SMILES C#CCNC1CCc2cc(OCCCN3CCCCC3)ccc12
Show InChI InChI=1S/C20H28N2O/c1-2-11-21-20-10-7-17-16-18(8-9-19(17)20)23-15-6-14-22-12-4-3-5-13-22/h1,8-9,16,20-21H,3-7,10-15H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate by discontinuous fluorimetric analysis

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM10750
PNG
((3R)-3-(prop-2-yn-1-ylamino)-2,3-dihydro-1H-inden-...)
Show SMILES CCN(C)C(=O)Oc1ccc2CC[C@@H](NCC#C)c2c1 |r|
Show InChI InChI=1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/t15-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of rat brain MAO-B using [14C]-phenylethylamine as substrate preincubated for 60 mins followed by substrate addition and measured after 20...

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.08.016
BindingDB Entry DOI: 10.7270/Q24B34RZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%