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PubMed code 27448773

Compile data set for download or QSAR
Found 16 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
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50017721
PNG
(1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)pipe...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:16|
Show InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
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PubMed
1.60n/an/an/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from Sprague-Dawley rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting analysis


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50097224
PNG
(1-Methyl-4-thioxanthen-9-ylidene-piperidine | 1-me...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccccc2-[#16]-c2ccccc-12
Show InChI InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3
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2.5n/an/an/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from Sprague-Dawley rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting analysis


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50097222
PNG
(4-(10,11-Dihydro-dibenzo[a,d]cyclohepten-5-ylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12
Show InChI InChI=1S/C21H23N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9H,10-15H2,1H3
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9n/an/an/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from Sprague-Dawley rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting analysis


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50097215
PNG
(4-Fluoren-9-ylidene-1-methyl-piperidine | CHEMBL34...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-c2ccccc-12
Show InChI InChI=1S/C19H19N/c1-20-12-10-14(11-13-20)19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9H,10-13H2,1H3
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199n/an/an/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from Sprague-Dawley rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting analysis


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SETD7


(Homo sapiens (Human))
BDBM50017721
PNG
(1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)pipe...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:16|
Show InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
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n/an/a 3.40E+3n/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase SETD7


(Homo sapiens (Human))
BDBM50097224
PNG
(1-Methyl-4-thioxanthen-9-ylidene-piperidine | 1-me...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccccc2-[#16]-c2ccccc-12
Show InChI InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3
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n/an/a 4.30E+3n/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SETD7


(Homo sapiens (Human))
BDBM50097216
PNG
(1-Methyl-4-xanthen-9-ylidene-piperidine | CHEMBL15...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccccc2-[#8]-c2ccccc-12
Show InChI InChI=1S/C19H19NO/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3
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n/an/a 1.63E+4n/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SETD7


(Homo sapiens (Human))
BDBM50097215
PNG
(4-Fluoren-9-ylidene-1-methyl-piperidine | CHEMBL34...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-c2ccccc-12
Show InChI InChI=1S/C19H19N/c1-20-12-10-14(11-13-20)19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9H,10-13H2,1H3
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n/an/a 4.15E+4n/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SETD7


(Homo sapiens (Human))
BDBM50097222
PNG
(4-(10,11-Dihydro-dibenzo[a,d]cyclohepten-5-ylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12
Show InChI InChI=1S/C21H23N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9H,10-15H2,1H3
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n/an/a 5.91E+4n/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SETD7


(Homo sapiens (Human))
BDBM50097226
PNG
(4-Benzhydrylidene-1-methyl-piperidine | CHEMBL3475...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6](\c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H21N/c1-20-14-12-18(13-15-20)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3
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n/an/a 9.46E+4n/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SETD7


(Homo sapiens (Human))
BDBM50187211
PNG
(CHEMBL20468)
Show SMILES CN1CCN(CC1)C1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C18H20N2O/c1-19-10-12-20(13-11-19)18-14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)18/h2-9,18H,10-13H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SETD7


(Homo sapiens (Human))
BDBM50187210
PNG
(CHEMBL3827652)
Show SMILES CN1CCN(CC1)C1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C18H20N2S/c1-19-10-12-20(13-11-19)18-14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)18/h2-9,18H,10-13H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SETD7


(Homo sapiens (Human))
BDBM50187209
PNG
(CHEMBL3828123)
Show SMILES CN1CCC(CC1)OC1c2ccccc2C=Cc2ccccc12 |c:17|
Show InChI InChI=1S/C21H23NO/c1-22-14-12-18(13-15-22)23-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11,18,21H,12-15H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SETD7


(Homo sapiens (Human))
BDBM50187208
PNG
(CHEMBL3827386)
Show SMILES CN1CCC(CC1)OC1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C19H21NO2/c1-20-12-10-14(11-13-20)21-19-15-6-2-4-8-17(15)22-18-9-5-3-7-16(18)19/h2-9,14,19H,10-13H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SETD7


(Homo sapiens (Human))
BDBM50187207
PNG
(CHEMBL3827431)
Show SMILES CN1CCC(CC1)OC1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C19H21NOS/c1-20-12-10-14(11-13-20)21-19-15-6-2-4-8-17(15)22-18-9-5-3-7-16(18)19/h2-9,14,19H,10-13H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SETD7


(Homo sapiens (Human))
BDBM50187212
PNG
(CHEMBL3828393)
Show SMILES CN1CCN(CC1)C1c2ccccc2C=Cc2ccccc12 |c:16|
Show InChI InChI=1S/C20H22N2/c1-21-12-14-22(15-13-21)20-18-8-4-2-6-16(18)10-11-17-7-3-5-9-19(17)20/h2-11,20H,12-15H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Tokyo Medical and Dental University (TMDU)

Curated by ChEMBL


Assay Description
Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay


Bioorg Med Chem 24: 4318-4323 (2016)


Article DOI: 10.1016/j.bmc.2016.07.024
BindingDB Entry DOI: 10.7270/Q2959KGV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%