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9 similar compounds to monomer 50004323

Compile data set for download or QSAR
Wt: 280.3
BDBM25789
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Wt: 246.3
BDBM55372
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Wt: 495.2
BDBM73124
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Wt: 204.2
BDBM50004309
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Wt: 218.2
BDBM50207759
Wt: 268.3
BDBM50396746
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Wt: 323.4
BDBM50406171
Wt: 337.4
BDBM50406137
Wt: 306.3
BDBM50429533

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 25789,55372,73124,50004309,50207759,50396746,50406171,50406137,50429533   
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
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50004309
PNG
((4-Methyl-piperazin-1-yl)-phenyl-methanone | CHEMB...)
Show SMILES CN1CCN(CC1)C(=O)c1ccccc1
Show InChI InChI=1S/C12H16N2O/c1-13-7-9-14(10-8-13)12(15)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2 receptor in rat using [3H]ketanserin as radioligand


J Med Chem 35: 4903-10 (1993)


Article DOI: 10.1021/jm00104a017
BindingDB Entry DOI: 10.7270/Q26T0N86
More data for this
Ligand-Target Pair
Serotonin receptor 2a and 2c (5HT2A and 5HT2C)


(Rattus norvegicus (Rat))
BDBM50004309
PNG
((4-Methyl-piperazin-1-yl)-phenyl-methanone | CHEMB...)
Show SMILES CN1CCN(CC1)C(=O)c1ccccc1
Show InChI InChI=1S/C12H16N2O/c1-13-7-9-14(10-8-13)12(15)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor


J Med Chem 38: 1196-202 (1995)


Article DOI: 10.1021/jm00007a016
BindingDB Entry DOI: 10.7270/Q2CZ37TG
More data for this
Ligand-Target Pair
Serotonin receptor 2a and 2c (5HT2A and 5HT2C)


(Rattus norvegicus (Rat))
BDBM50004309
PNG
((4-Methyl-piperazin-1-yl)-phenyl-methanone | CHEMB...)
Show SMILES CN1CCN(CC1)C(=O)c1ccccc1
Show InChI InChI=1S/C12H16N2O/c1-13-7-9-14(10-8-13)12(15)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand


J Med Chem 35: 4903-10 (1993)


Article DOI: 10.1021/jm00104a017
BindingDB Entry DOI: 10.7270/Q26T0N86
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50396746
PNG
(CHEMBL2172256)
Show SMILES O=CN1CCN(CC1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C16H16N2O2/c19-12-17-7-9-18(10-8-17)16(20)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11-12H,7-10H2
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6.40E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
Hsf1 protein


(Mus musculus)
BDBM73124
PNG
(4-bromanyl-N-[2-[4-(4-bromophenyl)carbonylpiperazi...)
Show SMILES Brc1ccc(cc1)C(=O)NCCN1CCN(CC1)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C20H21Br2N3O2/c21-17-5-1-15(2-6-17)19(26)23-9-10-24-11-13-25(14-12-24)20(27)16-3-7-18(22)8-4-16/h1-8H,9-14H2,(H,23,26)
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n/an/an/an/a>2.60E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Confirmation testing of small molecules identifie...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2P55KXK
More data for this
Ligand-Target Pair
neutrophil cytosolic factor 1


(Homo sapiens (Human))
BDBM55372
PNG
((4-tert-Butyl-phenyl)-piperazin-1-yl-methanone | (...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)N1CCNCC1
Show InChI InChI=1S/C15H22N2O/c1-15(2,3)13-6-4-12(5-7-13)14(18)17-10-8-16-9-11-17/h4-7,16H,8-11H2,1-3H3
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n/an/a 5.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Susan Smith, Emory Univers...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2M90723
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25789
PNG
(1-benzoyl-4-benzylpiperazine | piperazine, a18)
Show SMILES O=C(N1CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C18H20N2O/c21-18(17-9-5-2-6-10-17)20-13-11-19(12-14-20)15-16-7-3-1-4-8-16/h1-10H,11-15H2
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n/an/a 3.15E+4n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50429533
PNG
(CHEMBL2333338)
Show SMILES CN1CCN(CCNC(=O)c2ccc(cc2)C(=O)NO)CC1
Show InChI InChI=1S/C15H22N4O3/c1-18-8-10-19(11-9-18)7-6-16-14(20)12-2-4-13(5-3-12)15(21)17-22/h2-5,22H,6-11H2,1H3,(H,16,20)(H,17,21)
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n/an/a>3.33E+4n/an/an/an/an/a25



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfl...


J Med Chem 56: 1772-6 (2013)


Article DOI: 10.1021/jm301355j
BindingDB Entry DOI: 10.7270/Q2XK8GWB
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50207759
PNG
((4-ethylpiperazin-1-yl)(phenyl)methanone | CHEMBL2...)
Show SMILES CCN1CCN(CC1)C(=O)c1ccccc1
Show InChI InChI=1S/C13H18N2O/c1-2-14-8-10-15(11-9-14)13(16)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2838-43 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.057
BindingDB Entry DOI: 10.7270/Q2CJ8D5S
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50429533
PNG
(CHEMBL2333338)
Show SMILES CN1CCN(CCNC(=O)c2ccc(cc2)C(=O)NO)CC1
Show InChI InChI=1S/C15H22N4O3/c1-18-8-10-19(11-9-18)7-6-16-14(20)12-2-4-13(5-3-12)15(21)17-22/h2-5,22H,6-11H2,1H3,(H,16,20)(H,17,21)
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n/an/a 2.09E+4n/an/an/an/an/a25



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfl...


J Med Chem 56: 1772-6 (2013)


Article DOI: 10.1021/jm301355j
BindingDB Entry DOI: 10.7270/Q2XK8GWB
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50429533
PNG
(CHEMBL2333338)
Show SMILES CN1CCN(CCNC(=O)c2ccc(cc2)C(=O)NO)CC1
Show InChI InChI=1S/C15H22N4O3/c1-18-8-10-19(11-9-18)7-6-16-14(20)12-2-4-13(5-3-12)15(21)17-22/h2-5,22H,6-11H2,1H3,(H,16,20)(H,17,21)
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n/an/a 1.36E+3n/an/an/an/an/a25



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfl...


J Med Chem 56: 1772-6 (2013)


Article DOI: 10.1021/jm301355j
BindingDB Entry DOI: 10.7270/Q2XK8GWB
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50406137
PNG
(CHEMBL328170)
Show SMILES Cc1ccccc1C(=O)NCCN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H27N3O/c1-18-7-5-6-10-20(18)21(25)22-11-12-23-13-15-24(16-14-23)17-19-8-3-2-4-9-19/h2-10H,11-17H2,1H3,(H,22,25)
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n/an/a 7.12E+3n/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum


J Med Chem 33: 2970-6 (1990)


Article DOI: 10.1021/jm00173a011
BindingDB Entry DOI: 10.7270/Q2Z89DMH
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50406171
PNG
(CHEMBL101927)
Show SMILES O=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C20H25N3O/c24-20(19-9-5-2-6-10-19)21-11-12-22-13-15-23(16-14-22)17-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,21,24)
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n/an/a 6.94E+3n/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum


J Med Chem 33: 2970-6 (1990)


Article DOI: 10.1021/jm00173a011
BindingDB Entry DOI: 10.7270/Q2Z89DMH
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50429533
PNG
(CHEMBL2333338)
Show SMILES CN1CCN(CCNC(=O)c2ccc(cc2)C(=O)NO)CC1
Show InChI InChI=1S/C15H22N4O3/c1-18-8-10-19(11-9-18)7-6-16-14(20)12-2-4-13(5-3-12)15(21)17-22/h2-5,22H,6-11H2,1H3,(H,16,20)(H,17,21)
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n/an/a 1.68E+4n/an/an/an/an/a25



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfl...


J Med Chem 56: 1772-6 (2013)


Article DOI: 10.1021/jm301355j
BindingDB Entry DOI: 10.7270/Q2XK8GWB
More data for this
Ligand-Target Pair