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Compile Data Set for Download or QSAR

Found 625 hits with Last Name = 'jacobsen' and Initial = 's'   
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


(Homo sapiens (Human))
BDBM50097691
PNG
(CHEMBL3589596)
Show SMILES COc1cccc(CNCCc2cc(OC)c(Br)cc2OC)c1O
Show InChI InChI=1S/C18H22BrNO4/c1-22-15-6-4-5-13(18(15)21)11-20-8-7-12-9-17(24-3)14(19)10-16(12)23-2/h4-6,9-10,20-21H,7-8,11H2,1-3H3
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0.200n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097677
PNG
(CHEMBL3589582)
Show SMILES COc1cc(CCNCc2cccc3CCOc23)c(OC)cc1Br
Show InChI InChI=1S/C19H22BrNO3/c1-22-17-11-16(20)18(23-2)10-14(17)6-8-21-12-15-5-3-4-13-7-9-24-19(13)15/h3-5,10-11,21H,6-9,12H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097692
PNG
(CHEMBL3589597)
Show SMILES COc1cccc(CNCCc2cc(OC)c(Br)cc2OC)c1
Show InChI InChI=1S/C18H22BrNO3/c1-21-15-6-4-5-13(9-15)12-20-8-7-14-10-18(23-3)16(19)11-17(14)22-2/h4-6,9-11,20H,7-8,12H2,1-3H3
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0.437n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097673
PNG
(CHEMBL3589578)
Show SMILES COc1cc(CCNCc2cccc3OCOc23)c(OC)cc1Br
Show InChI InChI=1S/C18H20BrNO4/c1-21-16-9-14(19)17(22-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)24-11-23-15/h3-5,8-9,20H,6-7,10-11H2,1-2H3
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0.603n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ketanserin from human 5-HT2A receptor by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097674
PNG
(CHEMBL3589579)
Show SMILES COc1cc(CCNCc2cccc3ccoc23)c(OC)cc1Br
Show InChI InChI=1S/C19H20BrNO3/c1-22-17-11-16(20)18(23-2)10-14(17)6-8-21-12-15-5-3-4-13-7-9-24-19(13)15/h3-5,7,9-11,21H,6,8,12H2,1-2H3
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0.603n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097693
PNG
(CHEMBL3589598)
Show SMILES COc1cc(CCNCc2cccc(O)c2)c(OC)cc1Br
Show InChI InChI=1S/C17H20BrNO3/c1-21-16-10-15(18)17(22-2)9-13(16)6-7-19-11-12-4-3-5-14(20)8-12/h3-5,8-10,19-20H,6-7,11H2,1-2H3
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1.30n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097675
PNG
(CHEMBL3589580)
Show SMILES COc1cc(CCNCc2cccc3ccsc23)c(OC)cc1Br
Show InChI InChI=1S/C19H20BrNO2S/c1-22-17-11-16(20)18(23-2)10-14(17)6-8-21-12-15-5-3-4-13-7-9-24-19(13)15/h3-5,7,9-11,21H,6,8,12H2,1-2H3
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1.70n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097674
PNG
(CHEMBL3589579)
Show SMILES COc1cc(CCNCc2cccc3ccoc23)c(OC)cc1Br
Show InChI InChI=1S/C19H20BrNO3/c1-22-17-11-16(20)18(23-2)10-14(17)6-8-21-12-15-5-3-4-13-7-9-24-19(13)15/h3-5,7,9-11,21H,6,8,12H2,1-2H3
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2.5n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097686
PNG
(CHEMBL3589591)
Show SMILES COc1cccc(CNCCc2cc(OC)c(Br)cc2OC)c1OC
Show InChI InChI=1S/C30H31FN6O4/c1-30(28(38)37-13-15-39-16-14-37)18-40-27(41-19-30)26-35-24(21-7-9-22(31)10-8-21)25(36-26)23-11-12-32-29(34-23)33-17-20-5-3-2-4-6-20/h2-12,27H,13-19H2,1H3,(H,35,36)(H,32,33,34)/t27-,30-
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3.10n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097690
PNG
(CHEMBL3589595)
Show SMILES COc1cccc(CNCCc2cc(OC)c(Br)cc2OC)c1F
Show InChI InChI=1S/C27H33FN6O5/c1-27(25(35)34-11-14-37-15-12-34)16-38-24(39-17-27)23-32-21(18-4-6-19(28)7-5-18)22(33-23)20-8-10-30-26(31-20)29-9-3-13-36-2/h4-8,10,24H,3,9,11-17H2,1-2H3,(H,32,33)(H,29,30,31)/t24-,27-
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3.30n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097677
PNG
(CHEMBL3589582)
Show SMILES COc1cc(CCNCc2cccc3CCOc23)c(OC)cc1Br
Show InChI InChI=1S/C19H22BrNO3/c1-22-17-11-16(20)18(23-2)10-14(17)6-8-21-12-15-5-3-4-13-7-9-24-19(13)15/h3-5,10-11,21H,6-9,12H2,1-2H3
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3.40n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097692
PNG
(CHEMBL3589597)
Show SMILES COc1cccc(CNCCc2cc(OC)c(Br)cc2OC)c1
Show InChI InChI=1S/C18H22BrNO3/c1-21-15-6-4-5-13(9-15)12-20-8-7-14-10-18(23-3)16(19)11-17(14)22-2/h4-6,9-11,20H,7-8,12H2,1-3H3
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4.70n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097691
PNG
(CHEMBL3589596)
Show SMILES COc1cccc(CNCCc2cc(OC)c(Br)cc2OC)c1O
Show InChI InChI=1S/C18H22BrNO4/c1-22-15-6-4-5-13(18(15)21)11-20-8-7-12-9-17(24-3)14(19)10-16(12)23-2/h4-6,9-10,20-21H,7-8,11H2,1-3H3
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6.30n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097675
PNG
(CHEMBL3589580)
Show SMILES COc1cc(CCNCc2cccc3ccsc23)c(OC)cc1Br
Show InChI InChI=1S/C19H20BrNO2S/c1-22-17-11-16(20)18(23-2)10-14(17)6-8-21-12-15-5-3-4-13-7-9-24-19(13)15/h3-5,7,9-11,21H,6,8,12H2,1-2H3
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7.80n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097678
PNG
(CHEMBL3589583)
Show SMILES COc1cc(CCNCc2cccc3nc[nH]c23)c(OC)cc1Br
Show InChI InChI=1S/C18H20BrN3O2/c1-23-16-9-14(19)17(24-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)22-11-21-15/h3-5,8-9,11,20H,6-7,10H2,1-2H3,(H,21,22)
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7.80n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097678
PNG
(CHEMBL3589583)
Show SMILES COc1cc(CCNCc2cccc3nc[nH]c23)c(OC)cc1Br
Show InChI InChI=1S/C18H20BrN3O2/c1-23-16-9-14(19)17(24-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)22-11-21-15/h3-5,8-9,11,20H,6-7,10H2,1-2H3,(H,21,22)
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9.30n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
Serotonin receptor 2a and 2c (5HT2A and 5HT2C)


(Rattus norvegicus (Rat))
BDBM50097673
PNG
(CHEMBL3589578)
Show SMILES COc1cc(CCNCc2cccc3OCOc23)c(OC)cc1Br
Show InChI InChI=1S/C18H20BrNO4/c1-21-16-9-14(19)17(22-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)24-11-23-15/h3-5,8-9,20H,6-7,10-11H2,1-2H3
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11n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]-Mesulergine from rat 5-HT2C receptor by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097676
PNG
(CHEMBL3589581)
Show SMILES COc1cc(CCNCc2cccc3ncoc23)c(OC)cc1Br
Show InChI InChI=1S/C18H19BrN2O3/c1-22-16-9-14(19)17(23-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)24-11-21-15/h3-5,8-9,11,20H,6-7,10H2,1-2H3
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11n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097679
PNG
(CHEMBL3589584)
Show SMILES COc1cc(CCNCc2cccc3cn[nH]c23)c(OC)cc1Br
Show InChI InChI=1S/C18H20BrN3O2/c1-23-16-9-15(19)17(24-2)8-12(16)6-7-20-10-13-4-3-5-14-11-21-22-18(13)14/h3-5,8-9,11,20H,6-7,10H2,1-2H3,(H,21,22)
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12n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097680
PNG
(CHEMBL3589585)
Show SMILES COc1cc(CCNCc2cccc3cc[nH]c23)c(OC)cc1Br
Show InChI InChI=1S/C19H21BrN2O2/c1-23-17-11-16(20)18(24-2)10-14(17)6-8-21-12-15-5-3-4-13-7-9-22-19(13)15/h3-5,7,9-11,21-22H,6,8,12H2,1-2H3
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13n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097689
PNG
(CHEMBL3589594)
Show SMILES COc1cccc(OC)c1CNCCc1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C19H24BrNO4/c1-22-16-6-5-7-17(23-2)14(16)12-21-9-8-13-10-19(25-4)15(20)11-18(13)24-3/h5-7,10-11,21H,8-9,12H2,1-4H3
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17n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097687
PNG
(CHEMBL3589592)
Show SMILES COc1ccc(CNCCc2cc(OC)c(Br)cc2OC)c(OC)c1
Show InChI InChI=1S/C19H24BrNO4/c1-22-15-6-5-14(17(10-15)23-2)12-21-8-7-13-9-19(25-4)16(20)11-18(13)24-3/h5-6,9-11,21H,7-8,12H2,1-4H3
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20n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097693
PNG
(CHEMBL3589598)
Show SMILES COc1cc(CCNCc2cccc(O)c2)c(OC)cc1Br
Show InChI InChI=1S/C17H20BrNO3/c1-21-16-10-15(18)17(22-2)9-13(16)6-7-19-11-12-4-3-5-14(20)8-12/h3-5,8-10,19-20H,6-7,11H2,1-2H3
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21n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097686
PNG
(CHEMBL3589591)
Show SMILES COc1cccc(CNCCc2cc(OC)c(Br)cc2OC)c1OC
Show InChI InChI=1S/C30H31FN6O4/c1-30(28(38)37-13-15-39-16-14-37)18-40-27(41-19-30)26-35-24(21-7-9-22(31)10-8-21)25(36-26)23-11-12-32-29(34-23)33-17-20-5-3-2-4-6-20/h2-12,27H,13-19H2,1H3,(H,35,36)(H,32,33,34)/t27-,30-
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23n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097679
PNG
(CHEMBL3589584)
Show SMILES COc1cc(CCNCc2cccc3cn[nH]c23)c(OC)cc1Br
Show InChI InChI=1S/C18H20BrN3O2/c1-23-16-9-15(19)17(24-2)8-12(16)6-7-20-10-13-4-3-5-14-11-21-22-18(13)14/h3-5,8-9,11,20H,6-7,10H2,1-2H3,(H,21,22)
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24n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097687
PNG
(CHEMBL3589592)
Show SMILES COc1ccc(CNCCc2cc(OC)c(Br)cc2OC)c(OC)c1
Show InChI InChI=1S/C19H24BrNO4/c1-22-15-6-5-14(17(10-15)23-2)12-21-8-7-13-9-19(25-4)16(20)11-18(13)24-3/h5-6,9-11,21H,7-8,12H2,1-4H3
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27n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097688
PNG
(CHEMBL3589593)
Show SMILES COc1ccc(OC)c(CNCCc2cc(OC)c(Br)cc2OC)c1
Show InChI InChI=1S/C19H24BrNO4/c1-22-15-5-6-17(23-2)14(9-15)12-21-8-7-13-10-19(25-4)16(20)11-18(13)24-3/h5-6,9-11,21H,7-8,12H2,1-4H3
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31n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097676
PNG
(CHEMBL3589581)
Show SMILES COc1cc(CCNCc2cccc3ncoc23)c(OC)cc1Br
Show InChI InChI=1S/C18H19BrN2O3/c1-22-16-9-14(19)17(23-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)24-11-21-15/h3-5,8-9,11,20H,6-7,10H2,1-2H3
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32n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097683
PNG
(CHEMBL3589588)
Show SMILES COc1cc(CCNCc2ccccn2)c(OC)cc1Br
Show InChI InChI=1S/C16H19BrN2O2/c1-20-15-10-14(17)16(21-2)9-12(15)6-8-18-11-13-5-3-4-7-19-13/h3-5,7,9-10,18H,6,8,11H2,1-2H3
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39n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097683
PNG
(CHEMBL3589588)
Show SMILES COc1cc(CCNCc2ccccn2)c(OC)cc1Br
Show InChI InChI=1S/C16H19BrN2O2/c1-20-15-10-14(17)16(21-2)9-12(15)6-8-18-11-13-5-3-4-7-19-13/h3-5,7,9-10,18H,6,8,11H2,1-2H3
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42n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097690
PNG
(CHEMBL3589595)
Show SMILES COc1cccc(CNCCc2cc(OC)c(Br)cc2OC)c1F
Show InChI InChI=1S/C27H33FN6O5/c1-27(25(35)34-11-14-37-15-12-34)16-38-24(39-17-27)23-32-21(18-4-6-19(28)7-5-18)22(33-23)20-8-10-30-26(31-20)29-9-3-13-36-2/h4-8,10,24H,3,9,11-17H2,1-2H3,(H,32,33)(H,29,30,31)/t24-,27-
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56n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097680
PNG
(CHEMBL3589585)
Show SMILES COc1cc(CCNCc2cccc3cc[nH]c23)c(OC)cc1Br
Show InChI InChI=1S/C19H21BrN2O2/c1-23-17-11-16(20)18(24-2)10-14(17)6-8-21-12-15-5-3-4-13-7-9-22-19(13)15/h3-5,7,9-11,21-22H,6,8,12H2,1-2H3
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66n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097682
PNG
(CHEMBL3589587)
Show SMILES COc1cc(CCNCc2cccnc2OC)c(OC)cc1Br
Show InChI InChI=1S/C17H21BrN2O3/c1-21-15-10-14(18)16(22-2)9-12(15)6-8-19-11-13-5-4-7-20-17(13)23-3/h4-5,7,9-10,19H,6,8,11H2,1-3H3
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71n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097688
PNG
(CHEMBL3589593)
Show SMILES COc1ccc(OC)c(CNCCc2cc(OC)c(Br)cc2OC)c1
Show InChI InChI=1S/C19H24BrNO4/c1-22-15-5-6-17(23-2)14(9-15)12-21-8-7-13-10-19(25-4)16(20)11-18(13)24-3/h5-6,9-11,21H,7-8,12H2,1-4H3
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78n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097682
PNG
(CHEMBL3589587)
Show SMILES COc1cc(CCNCc2cccnc2OC)c(OC)cc1Br
Show InChI InChI=1S/C17H21BrN2O3/c1-21-15-10-14(18)16(22-2)9-12(15)6-8-19-11-13-5-4-7-20-17(13)23-3/h4-5,7,9-10,19H,6,8,11H2,1-3H3
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79n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097684
PNG
(CHEMBL3589589)
Show SMILES COc1cc(CCNCc2cccnc2)c(OC)cc1Br
Show InChI InChI=1S/C26H29FN6O4/c1-26(24(34)33-10-12-35-13-11-33)14-36-23(37-15-26)22-31-20(16-2-4-17(27)5-3-16)21(32-22)19-8-9-28-25(30-19)29-18-6-7-18/h2-5,8-9,18,23H,6-7,10-15H2,1H3,(H,31,32)(H,28,29,30)/t23-,26-
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83n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097681
PNG
(CHEMBL3589586)
Show SMILES COc1cc(CCNCc2ccc[nH]c2=O)c(OC)cc1Br
Show InChI InChI=1S/C16H19BrN2O3/c1-21-14-9-13(17)15(22-2)8-11(14)5-7-18-10-12-4-3-6-19-16(12)20/h3-4,6,8-9,18H,5,7,10H2,1-2H3,(H,19,20)
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120n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097684
PNG
(CHEMBL3589589)
Show SMILES COc1cc(CCNCc2cccnc2)c(OC)cc1Br
Show InChI InChI=1S/C26H29FN6O4/c1-26(24(34)33-10-12-35-13-11-33)14-36-23(37-15-26)22-31-20(16-2-4-17(27)5-3-16)21(32-22)19-8-9-28-25(30-19)29-18-6-7-18/h2-5,8-9,18,23H,6-7,10-15H2,1H3,(H,31,32)(H,28,29,30)/t23-,26-
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120n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097681
PNG
(CHEMBL3589586)
Show SMILES COc1cc(CCNCc2ccc[nH]c2=O)c(OC)cc1Br
Show InChI InChI=1S/C16H19BrN2O3/c1-21-14-9-13(17)15(22-2)8-11(14)5-7-18-10-12-4-3-6-19-16(12)20/h3-4,6,8-9,18H,5,7,10H2,1-2H3,(H,19,20)
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123n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097685
PNG
(CHEMBL3589590)
Show SMILES COc1cc(CCNCc2ccncc2)c(OC)cc1Br
Show InChI InChI=1S/C29H29FN6O4/c1-29(27(37)36-13-15-38-16-14-36)17-39-26(40-18-29)25-34-23(19-7-9-20(30)10-8-19)24(35-25)22-11-12-31-28(33-22)32-21-5-3-2-4-6-21/h2-12,26H,13-18H2,1H3,(H,34,35)(H,31,32,33)/t26-,29-
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141n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50097685
PNG
(CHEMBL3589590)
Show SMILES COc1cc(CCNCc2ccncc2)c(OC)cc1Br
Show InChI InChI=1S/C29H29FN6O4/c1-29(27(37)36-13-15-38-16-14-36)17-39-26(40-18-29)25-34-23(19-7-9-20(30)10-8-19)24(35-25)22-11-12-31-28(33-22)32-21-5-3-2-4-6-21/h2-12,26H,13-18H2,1H3,(H,34,35)(H,31,32,33)/t26-,29-
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155n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097689
PNG
(CHEMBL3589594)
Show SMILES COc1cccc(OC)c1CNCCc1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C19H24BrNO4/c1-22-16-6-5-7-17(23-2)14(16)12-21-9-8-13-10-19(25-4)15(20)11-18(13)24-3/h5-7,10-11,21H,8-9,12H2,1-4H3
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316n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay


Bioorg Med Chem 23: 3933-7 (2015)


Article DOI: 10.1016/j.bmc.2014.12.011
BindingDB Entry DOI: 10.7270/Q2VX0J8W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50329554
PNG
((R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(4-...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)F)cc1)c1cccc(c1)C#CCCO |r,c:3|
Show InChI InChI=1S/C21H19F2N3O3/c1-26-18(28)21(25-20(26)24,15-8-10-17(11-9-15)29-19(22)23)16-7-4-6-14(13-16)5-2-3-12-27/h4,6-11,13,19,27H,3,12H2,1H3,(H2,24,25)/t21-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303727
PNG
((4R)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)p...)
Show SMILES COc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccc(F)c(c1)-c1cccnc1F |r,t:11|
Show InChI InChI=1S/C23H20F2N4O2/c1-13-11-14(7-9-19(13)31-3)23(21(30)29(2)22(26)28-23)15-6-8-18(24)17(12-15)16-5-4-10-27-20(16)25/h4-12H,1-3H3,(H2,26,28)/t23-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50329547
PNG
((R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(4-...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)F)cc1)c1cccc(c1)C#CCCF |r,c:3|
Show InChI InChI=1S/C21H18F3N3O2/c1-27-18(28)21(26-20(27)25,15-8-10-17(11-9-15)29-19(23)24)16-7-4-6-14(13-16)5-2-3-12-22/h4,6-11,13,19H,3,12H2,1H3,(H2,25,26)/t21-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50329546
PNG
((R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(3-...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)F)cc1)c1cccc(c1)C#CCF |r,c:3|
Show InChI InChI=1S/C20H16F3N3O2/c1-26-17(27)20(25-19(26)24,14-7-9-16(10-8-14)28-18(22)23)15-6-2-4-13(12-15)5-3-11-21/h2,4,6-10,12,18H,11H2,1H3,(H2,24,25)/t20-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303747
PNG
((4S)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)p...)
Show SMILES COc1ccc(cc1C)[C@]1(N=C(N)N(C)C1=O)c1ccc(F)c(c1)-c1cccnc1F |r,t:11|
Show InChI InChI=1S/C23H20F2N4O2/c1-13-11-14(7-9-19(13)31-3)23(21(30)29(2)22(26)28-23)15-6-8-18(24)17(12-15)16-5-4-10-27-20(16)25/h4-12H,1-3H3,(H2,26,28)/t23-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50329565
PNG
((R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(3,...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)F)cc1)c1cccc(OCCC(F)F)c1 |r,c:3|
Show InChI InChI=1S/C20H19F4N3O3/c1-27-17(28)20(26-19(27)25,12-5-7-14(8-6-12)30-18(23)24)13-3-2-4-15(11-13)29-10-9-16(21)22/h2-8,11,16,18H,9-10H2,1H3,(H2,25,26)/t20-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50329556
PNG
((R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(6-...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)F)cc1)c1cccc(c1)C#CCCCCO |r,c:3|
Show InChI InChI=1S/C23H23F2N3O3/c1-28-20(30)23(27-22(28)26,17-10-12-19(13-11-17)31-21(24)25)18-9-6-8-16(15-18)7-4-2-3-5-14-29/h6,8-13,15,21,29H,2-3,5,14H2,1H3,(H2,26,27)/t23-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
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