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BDBM50220232 (S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate::(S)-benzyl 4-(5-(2-aminophenylcarbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate::CHEMBL236902

SMILES: C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N

InChI Key: InChIKey=UQKHQHYWAJFGDY-SFHVURJKSA-N

Data: 1 KI  14 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50220232   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50220232
PNG
((S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-...)
Show SMILES C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 17: 5300-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.023
BindingDB Entry DOI: 10.7270/Q2571BQH
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50220232
PNG
((S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-...)
Show SMILES C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m0/s1
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n/an/a 942n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human HDAC3 expressed in mammalian cells


Bioorg Med Chem Lett 18: 6104-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.052
BindingDB Entry DOI: 10.7270/Q23R0SQ2
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50220232
PNG
((S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-...)
Show SMILES C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m0/s1
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n/an/a 1.67E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC8


Bioorg Med Chem Lett 17: 5300-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.023
BindingDB Entry DOI: 10.7270/Q2571BQH
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 3


(Homo sapiens (Human))
BDBM50220232
PNG
((S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-...)
Show SMILES C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m0/s1
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n/an/a 4.52E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity against human MAPK3


Bioorg Med Chem Lett 17: 5300-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.023
BindingDB Entry DOI: 10.7270/Q2571BQH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50220232
PNG
((S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-...)
Show SMILES C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 17: 5300-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.023
BindingDB Entry DOI: 10.7270/Q2571BQH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50220232
PNG
((S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-...)
Show SMILES C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m0/s1
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n/an/a 1.68E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity against human serotonin transporter


Bioorg Med Chem Lett 17: 5300-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.023
BindingDB Entry DOI: 10.7270/Q2571BQH
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50220232
PNG
((S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-...)
Show SMILES C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m0/s1
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n/an/a 939n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC3


Bioorg Med Chem Lett 17: 5300-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.023
BindingDB Entry DOI: 10.7270/Q2571BQH
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50220232
PNG
((S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-...)
Show SMILES C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m0/s1
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n/an/a 272n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC2


Bioorg Med Chem Lett 17: 5300-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.023
BindingDB Entry DOI: 10.7270/Q2571BQH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50220232
PNG
((S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-...)
Show SMILES C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 17: 5300-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.023
BindingDB Entry DOI: 10.7270/Q2571BQH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50220232
PNG
((S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-...)
Show SMILES C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m0/s1
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n/an/a 2.45E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 17: 5300-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.023
BindingDB Entry DOI: 10.7270/Q2571BQH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50220232
PNG
((S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-...)
Show SMILES C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6


Bioorg Med Chem Lett 17: 5300-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.023
BindingDB Entry DOI: 10.7270/Q2571BQH
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50220232
PNG
((S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-...)
Show SMILES C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m0/s1
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n/an/a 79n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in mammalian cells


Bioorg Med Chem Lett 18: 6104-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.052
BindingDB Entry DOI: 10.7270/Q23R0SQ2
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50220232
PNG
((S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-...)
Show SMILES C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m0/s1
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n/an/a 308n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human HDAC2 expressed in mammalian cells


Bioorg Med Chem Lett 18: 6104-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.052
BindingDB Entry DOI: 10.7270/Q23R0SQ2
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50220232
PNG
((S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-...)
Show SMILES C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m0/s1
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n/an/a 3.12E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity against human dopamine transporter


Bioorg Med Chem Lett 17: 5300-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.023
BindingDB Entry DOI: 10.7270/Q2571BQH
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50220232
PNG
((S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-...)
Show SMILES C[C@H]1CN(CCN1C(=O)OCc1ccccc1)c1ccc(cn1)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m0/s1
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n/an/a 73n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1


Bioorg Med Chem Lett 17: 5300-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.023
BindingDB Entry DOI: 10.7270/Q2571BQH
More data for this
Ligand-Target Pair