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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 423.6
BDBM50354072
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 14 hits in this display   
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
Neuropeptide Y receptor type 5


(Rat 6B)
BDBM50354072
PNG
(CHEMBL1836317)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:6.5,wD:9.12,(30.35,-14.16,;30.37,-12.61,;31.92,-12.63,;31.16,-11.28,;29.04,-11.82,;29.06,-10.28,;27.73,-9.49,;26.38,-10.24,;25.06,-9.46,;25.08,-7.91,;26.42,-7.14,;27.75,-7.94,;23.75,-7.13,;22.4,-7.89,;21.04,-7.26,;20.02,-8.37,;20.76,-9.68,;20.14,-11.16,;18.63,-11.54,;17.42,-10.61,;17.38,-9,;15.99,-8.49,;15.74,-7.02,;16.89,-6.07,;18.29,-6.59,;18.53,-8.06,;22.23,-9.38,)|
Show InChI InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)/t13-,14-
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1.40n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat NPY5 receptor


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5


(Homo sapiens (Human))
BDBM50354072
PNG
(CHEMBL1836317)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:6.5,wD:9.12,(30.35,-14.16,;30.37,-12.61,;31.92,-12.63,;31.16,-11.28,;29.04,-11.82,;29.06,-10.28,;27.73,-9.49,;26.38,-10.24,;25.06,-9.46,;25.08,-7.91,;26.42,-7.14,;27.75,-7.94,;23.75,-7.13,;22.4,-7.89,;21.04,-7.26,;20.02,-8.37,;20.76,-9.68,;20.14,-11.16,;18.63,-11.54,;17.42,-10.61,;17.38,-9,;15.99,-8.49,;15.74,-7.02,;16.89,-6.07,;18.29,-6.59,;18.53,-8.06,;22.23,-9.38,)|
Show InChI InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)/t13-,14-
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1.5n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50354072
PNG
(CHEMBL1836317)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:6.5,wD:9.12,(30.35,-14.16,;30.37,-12.61,;31.92,-12.63,;31.16,-11.28,;29.04,-11.82,;29.06,-10.28,;27.73,-9.49,;26.38,-10.24,;25.06,-9.46,;25.08,-7.91,;26.42,-7.14,;27.75,-7.94,;23.75,-7.13,;22.4,-7.89,;21.04,-7.26,;20.02,-8.37,;20.76,-9.68,;20.14,-11.16,;18.63,-11.54,;17.42,-10.61,;17.38,-9,;15.99,-8.49,;15.74,-7.02,;16.89,-6.07,;18.29,-6.59,;18.53,-8.06,;22.23,-9.38,)|
Show InChI InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)/t13-,14-
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245n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2B receptor


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50354072
PNG
(CHEMBL1836317)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:6.5,wD:9.12,(30.35,-14.16,;30.37,-12.61,;31.92,-12.63,;31.16,-11.28,;29.04,-11.82,;29.06,-10.28,;27.73,-9.49,;26.38,-10.24,;25.06,-9.46,;25.08,-7.91,;26.42,-7.14,;27.75,-7.94,;23.75,-7.13,;22.4,-7.89,;21.04,-7.26,;20.02,-8.37,;20.76,-9.68,;20.14,-11.16,;18.63,-11.54,;17.42,-10.61,;17.38,-9,;15.99,-8.49,;15.74,-7.02,;16.89,-6.07,;18.29,-6.59,;18.53,-8.06,;22.23,-9.38,)|
Show InChI InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)/t13-,14-
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478n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5


(Homo sapiens (Human))
BDBM50354072
PNG
(CHEMBL1836317)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:6.5,wD:9.12,(30.35,-14.16,;30.37,-12.61,;31.92,-12.63,;31.16,-11.28,;29.04,-11.82,;29.06,-10.28,;27.73,-9.49,;26.38,-10.24,;25.06,-9.46,;25.08,-7.91,;26.42,-7.14,;27.75,-7.94,;23.75,-7.13,;22.4,-7.89,;21.04,-7.26,;20.02,-8.37,;20.76,-9.68,;20.14,-11.16,;18.63,-11.54,;17.42,-10.61,;17.38,-9,;15.99,-8.49,;15.74,-7.02,;16.89,-6.07,;18.29,-6.59,;18.53,-8.06,;22.23,-9.38,)|
Show InChI InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)/t13-,14-
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n/an/a 1.80n/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50354072
PNG
(CHEMBL1836317)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:6.5,wD:9.12,(30.35,-14.16,;30.37,-12.61,;31.92,-12.63,;31.16,-11.28,;29.04,-11.82,;29.06,-10.28,;27.73,-9.49,;26.38,-10.24,;25.06,-9.46,;25.08,-7.91,;26.42,-7.14,;27.75,-7.94,;23.75,-7.13,;22.4,-7.89,;21.04,-7.26,;20.02,-8.37,;20.76,-9.68,;20.14,-11.16,;18.63,-11.54,;17.42,-10.61,;17.38,-9,;15.99,-8.49,;15.74,-7.02,;16.89,-6.07,;18.29,-6.59,;18.53,-8.06,;22.23,-9.38,)|
Show InChI InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)/t13-,14-
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n/an/a>1.00E+3n/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY4 receptor assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50354072
PNG
(CHEMBL1836317)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:6.5,wD:9.12,(30.35,-14.16,;30.37,-12.61,;31.92,-12.63,;31.16,-11.28,;29.04,-11.82,;29.06,-10.28,;27.73,-9.49,;26.38,-10.24,;25.06,-9.46,;25.08,-7.91,;26.42,-7.14,;27.75,-7.94,;23.75,-7.13,;22.4,-7.89,;21.04,-7.26,;20.02,-8.37,;20.76,-9.68,;20.14,-11.16,;18.63,-11.54,;17.42,-10.61,;17.38,-9,;15.99,-8.49,;15.74,-7.02,;16.89,-6.07,;18.29,-6.59,;18.53,-8.06,;22.23,-9.38,)|
Show InChI InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)/t13-,14-
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n/an/a>1.00E+3n/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY1 receptor assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50354072
PNG
(CHEMBL1836317)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:6.5,wD:9.12,(30.35,-14.16,;30.37,-12.61,;31.92,-12.63,;31.16,-11.28,;29.04,-11.82,;29.06,-10.28,;27.73,-9.49,;26.38,-10.24,;25.06,-9.46,;25.08,-7.91,;26.42,-7.14,;27.75,-7.94,;23.75,-7.13,;22.4,-7.89,;21.04,-7.26,;20.02,-8.37,;20.76,-9.68,;20.14,-11.16,;18.63,-11.54,;17.42,-10.61,;17.38,-9,;15.99,-8.49,;15.74,-7.02,;16.89,-6.07,;18.29,-6.59,;18.53,-8.06,;22.23,-9.38,)|
Show InChI InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)/t13-,14-
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n/an/a>1.00E+3n/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY2 receptor assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50354072
PNG
(CHEMBL1836317)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:6.5,wD:9.12,(30.35,-14.16,;30.37,-12.61,;31.92,-12.63,;31.16,-11.28,;29.04,-11.82,;29.06,-10.28,;27.73,-9.49,;26.38,-10.24,;25.06,-9.46,;25.08,-7.91,;26.42,-7.14,;27.75,-7.94,;23.75,-7.13,;22.4,-7.89,;21.04,-7.26,;20.02,-8.37,;20.76,-9.68,;20.14,-11.16,;18.63,-11.54,;17.42,-10.61,;17.38,-9,;15.99,-8.49,;15.74,-7.02,;16.89,-6.07,;18.29,-6.59,;18.53,-8.06,;22.23,-9.38,)|
Show InChI InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)/t13-,14-
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n/an/a 4.10E+3n/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50354072
PNG
(CHEMBL1836317)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:6.5,wD:9.12,(30.35,-14.16,;30.37,-12.61,;31.92,-12.63,;31.16,-11.28,;29.04,-11.82,;29.06,-10.28,;27.73,-9.49,;26.38,-10.24,;25.06,-9.46,;25.08,-7.91,;26.42,-7.14,;27.75,-7.94,;23.75,-7.13,;22.4,-7.89,;21.04,-7.26,;20.02,-8.37,;20.76,-9.68,;20.14,-11.16,;18.63,-11.54,;17.42,-10.61,;17.38,-9,;15.99,-8.49,;15.74,-7.02,;16.89,-6.07,;18.29,-6.59,;18.53,-8.06,;22.23,-9.38,)|
Show InChI InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)/t13-,14-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch-clamp assay


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50354072
PNG
(CHEMBL1836317)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:6.5,wD:9.12,(30.35,-14.16,;30.37,-12.61,;31.92,-12.63,;31.16,-11.28,;29.04,-11.82,;29.06,-10.28,;27.73,-9.49,;26.38,-10.24,;25.06,-9.46,;25.08,-7.91,;26.42,-7.14,;27.75,-7.94,;23.75,-7.13,;22.4,-7.89,;21.04,-7.26,;20.02,-8.37,;20.76,-9.68,;20.14,-11.16,;18.63,-11.54,;17.42,-10.61,;17.38,-9,;15.99,-8.49,;15.74,-7.02,;16.89,-6.07,;18.29,-6.59,;18.53,-8.06,;22.23,-9.38,)|
Show InChI InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)/t13-,14-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50354072
PNG
(CHEMBL1836317)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:6.5,wD:9.12,(30.35,-14.16,;30.37,-12.61,;31.92,-12.63,;31.16,-11.28,;29.04,-11.82,;29.06,-10.28,;27.73,-9.49,;26.38,-10.24,;25.06,-9.46,;25.08,-7.91,;26.42,-7.14,;27.75,-7.94,;23.75,-7.13,;22.4,-7.89,;21.04,-7.26,;20.02,-8.37,;20.76,-9.68,;20.14,-11.16,;18.63,-11.54,;17.42,-10.61,;17.38,-9,;15.99,-8.49,;15.74,-7.02,;16.89,-6.07,;18.29,-6.59,;18.53,-8.06,;22.23,-9.38,)|
Show InChI InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)/t13-,14-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50354072
PNG
(CHEMBL1836317)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:6.5,wD:9.12,(30.35,-14.16,;30.37,-12.61,;31.92,-12.63,;31.16,-11.28,;29.04,-11.82,;29.06,-10.28,;27.73,-9.49,;26.38,-10.24,;25.06,-9.46,;25.08,-7.91,;26.42,-7.14,;27.75,-7.94,;23.75,-7.13,;22.4,-7.89,;21.04,-7.26,;20.02,-8.37,;20.76,-9.68,;20.14,-11.16,;18.63,-11.54,;17.42,-10.61,;17.38,-9,;15.99,-8.49,;15.74,-7.02,;16.89,-6.07,;18.29,-6.59,;18.53,-8.06,;22.23,-9.38,)|
Show InChI InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)/t13-,14-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50354072
PNG
(CHEMBL1836317)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:6.5,wD:9.12,(30.35,-14.16,;30.37,-12.61,;31.92,-12.63,;31.16,-11.28,;29.04,-11.82,;29.06,-10.28,;27.73,-9.49,;26.38,-10.24,;25.06,-9.46,;25.08,-7.91,;26.42,-7.14,;27.75,-7.94,;23.75,-7.13,;22.4,-7.89,;21.04,-7.26,;20.02,-8.37,;20.76,-9.68,;20.14,-11.16,;18.63,-11.54,;17.42,-10.61,;17.38,-9,;15.99,-8.49,;15.74,-7.02,;16.89,-6.07,;18.29,-6.59,;18.53,-8.06,;22.23,-9.38,)|
Show InChI InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)/t13-,14-
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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair