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BDBM7307 5-benzyl-9-bromopaullone::8-benzyl-14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one::CHEMBL99779::NSC 702377::Paullone Analog 46

SMILES: Brc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1

InChI Key: InChIKey=HMNQLGPAVMICRU-UHFFFAOYSA-N

Data: 14 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 7307   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7307
PNG
(5-benzyl-9-bromopaullone | 8-benzyl-14-bromo-8,18-...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17BrN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
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n/an/a 3.50E+4n/an/an/an/an/a30



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/[gamma-32P] ATP. 32P...


Eur J Biochem 267: 5983-94 (2000)


Article DOI: 10.1046/j.1432-1327.2000.01673.x
BindingDB Entry DOI: 10.7270/Q2CR5RJS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM7307
PNG
(5-benzyl-9-bromopaullone | 8-benzyl-14-bromo-8,18-...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17BrN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
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n/an/a 2.70E+5n/an/an/an/an/a30



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/[gamma-32P] ATP. 32P...


Eur J Biochem 267: 5983-94 (2000)


Article DOI: 10.1046/j.1432-1327.2000.01673.x
BindingDB Entry DOI: 10.7270/Q2CR5RJS
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase-3, beta


(Rattus norvegicus (rat))
BDBM7307
PNG
(5-benzyl-9-bromopaullone | 8-benzyl-14-bromo-8,18-...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17BrN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
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n/an/a 1.00E+4n/an/an/an/an/a30



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/[gamma-32P] ATP. 32P...


Eur J Biochem 267: 5983-94 (2000)


Article DOI: 10.1046/j.1432-1327.2000.01673.x
BindingDB Entry DOI: 10.7270/Q2CR5RJS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7307
PNG
(5-benzyl-9-bromopaullone | 8-benzyl-14-bromo-8,18-...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17BrN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
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n/an/a 3.50E+4n/an/an/an/an/an/a



Universität Hamburg

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.


J Med Chem 42: 2909-19 (1999)


Article DOI: 10.1021/jm9900570
BindingDB Entry DOI: 10.7270/Q21C1W2R
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM7307
PNG
(5-benzyl-9-bromopaullone | 8-benzyl-14-bromo-8,18-...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17BrN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
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n/an/a 8.00E+3n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of human SIRT1 by radioactive deacetylase assay


J Med Chem 49: 7307-16 (2006)


Article DOI: 10.1021/jm060118b
BindingDB Entry DOI: 10.7270/Q2TQ616P
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM7307
PNG
(5-benzyl-9-bromopaullone | 8-benzyl-14-bromo-8,18-...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17BrN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
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n/an/a 4.28E+4n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SIRT2 by fluorescent deacetylase assay


J Med Chem 49: 7307-16 (2006)


Article DOI: 10.1021/jm060118b
BindingDB Entry DOI: 10.7270/Q2TQ616P
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM7307
PNG
(5-benzyl-9-bromopaullone | 8-benzyl-14-bromo-8,18-...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17BrN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
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n/an/a 1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM7307
PNG
(5-benzyl-9-bromopaullone | 8-benzyl-14-bromo-8,18-...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17BrN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
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n/an/a 5.00E+4n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of human SIRT1 by fluorescent deacetylase assay


J Med Chem 49: 7307-16 (2006)


Article DOI: 10.1021/jm060118b
BindingDB Entry DOI: 10.7270/Q2TQ616P
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM7307
PNG
(5-benzyl-9-bromopaullone | 8-benzyl-14-bromo-8,18-...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17BrN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
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n/an/a 4.28E+4n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SIRT2


J Med Chem 49: 7307-16 (2006)


Article DOI: 10.1021/jm060118b
BindingDB Entry DOI: 10.7270/Q2TQ616P
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM7307
PNG
(5-benzyl-9-bromopaullone | 8-benzyl-14-bromo-8,18-...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17BrN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
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n/an/a 3.50E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B expressed in M phase starfish oocyte


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM7307
PNG
(5-benzyl-9-bromopaullone | 8-benzyl-14-bromo-8,18-...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17BrN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
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n/an/a 1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta expressed in insect Sf9 cells


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens (Human))
BDBM7307
PNG
(5-benzyl-9-bromopaullone | 8-benzyl-14-bromo-8,18-...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17BrN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
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n/an/a 2.40E+3n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of mitochondrial malate dehydrogenase by spectrophotometry


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM7307
PNG
(5-benzyl-9-bromopaullone | 8-benzyl-14-bromo-8,18-...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17BrN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
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n/an/a 3.50E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM7307
PNG
(5-benzyl-9-bromopaullone | 8-benzyl-14-bromo-8,18-...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17BrN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
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n/an/a 1.00E+4n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SIRT2 by radioactive deacetylase assay


J Med Chem 49: 7307-16 (2006)


Article DOI: 10.1021/jm060118b
BindingDB Entry DOI: 10.7270/Q2TQ616P
More data for this
Ligand-Target Pair