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19 similar compounds to monomer 50380592

Wt: 470.5
BDBM41008
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Wt: 490.5
BDBM49077
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Wt: 409.4
BDBM50380590
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Wt: 411.4
BDBM50380593
Wt: 409.4
BDBM50380594
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Wt: 439.4
BDBM50380595
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Wt: 407.4
BDBM50380596
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Wt: 393.4
BDBM50380597
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Wt: 393.4
BDBM50380598
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Wt: 397.4
BDBM50380599
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Wt: 429.4
BDBM50380604
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Wt: 455.5
BDBM50380607
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Wt: 442.4
BDBM50380608
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Wt: 470.5
BDBM50380609
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Wt: 456.5
BDBM50380610
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Displayed 1 to 15 (of 19 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 37 hits for monomerid = 41008,49077,50380590,50380593,50380594,50380595,50380596,50380597,50380598,50380599,50380604,50380607,50380608,50380609,50380610   
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
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (human))
BDBM41008
PNG
(4-[4-(4-ethoxyphenyl)-5-({[3-(4-methylphenyl)-1,2,...)
Show SMILES CCOc1ccc(cc1)-n1c(SCc2nc(no2)-c2ccc(C)cc2)nnc1-c1ccncc1
Show InChI InChI=1S/C25H22N6O2S/c1-3-32-21-10-8-20(9-11-21)31-24(19-12-14-26-15-13-19)28-29-25(31)34-16-22-27-23(30-33-22)18-6-4-17(2)5-7-18/h4-15H,3,16H2,1-2H3
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n/an/a 4.72E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assa...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50380595
PNG
(CHEMBL1867804)
Show SMILES COc1ccc(cc1)-n1c(C)nnc1SCc1nc(no1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C21H21N5O4S/c1-13-23-24-21(26(13)15-6-8-16(27-2)9-7-15)31-12-19-22-20(25-30-19)14-5-10-17(28-3)18(11-14)29-4/h5-11H,12H2,1-4H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM49077
PNG
(3-(3,4-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-p...)
Show SMILES COc1ccc(cc1OC)-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)n1
Show InChI InChI=1S/C24H19FN6O3S/c1-32-19-8-3-16(13-20(19)33-2)22-27-21(34-30-22)14-35-24-29-28-23(15-9-11-26-12-10-15)31(24)18-6-4-17(25)5-7-18/h3-13H,14H2,1-2H3
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n/an/an/an/a 1.20n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: Val Watts Assay Provider Affiliation: Purdue University Grant Title: Allosteric Modulators of D1 Receptors Grant Number: 1 X01 MH0776...


Citation and Details
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50380590
PNG
(CHEMBL1898239)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(OC)cc2)n1
Show InChI InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
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n/an/an/a 79n/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Avi-tagged TNKS1


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50380590
PNG
(CHEMBL1898239)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(OC)cc2)n1
Show InChI InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
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n/an/an/a 28n/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Avi-tagged TNKS2


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50380590
PNG
(CHEMBL1898239)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(OC)cc2)n1
Show InChI InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
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n/an/a 2.10E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50380593
PNG
(CHEMBL2016636)
Show SMILES C(Sc1nnc(-c2ccccc2)n1-c1ccccc1)c1nc(no1)-c1ccccc1
Show InChI InChI=1S/C23H17N5OS/c1-4-10-17(11-5-1)21-24-20(29-27-21)16-30-23-26-25-22(18-12-6-2-7-13-18)28(23)19-14-8-3-9-15-19/h1-15H,16H2
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n/an/a>1.90E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50380594
PNG
(CHEMBL2016863)
Show SMILES COc1ccc(cc1OC)-c1noc(CSc2nnc(C)n2-c2ccccc2)n1
Show InChI InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-7-5-4-6-8-15)29-12-18-21-19(24-28-18)14-9-10-16(26-2)17(11-14)27-3/h4-11H,12H2,1-3H3
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n/an/a 861n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50380595
PNG
(CHEMBL1867804)
Show SMILES COc1ccc(cc1)-n1c(C)nnc1SCc1nc(no1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C21H21N5O4S/c1-13-23-24-21(26(13)15-6-8-16(27-2)9-7-15)31-12-19-22-20(25-30-19)14-5-10-17(28-3)18(11-14)29-4/h5-11H,12H2,1-4H3
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n/an/a 42n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Protein Wnt-3a


(Mus musculus)
BDBM50380595
PNG
(CHEMBL1867804)
Show SMILES COc1ccc(cc1)-n1c(C)nnc1SCc1nc(no1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C21H21N5O4S/c1-13-23-24-21(26(13)15-6-8-16(27-2)9-7-15)31-12-19-22-20(25-30-19)14-5-10-17(28-3)18(11-14)29-4/h5-11H,12H2,1-4H3
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n/an/a 126n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of mouse Wnt3A signaling in human HEK293 cells after 1 day by super top flash luciferase reporter gene assay


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50380595
PNG
(CHEMBL1867804)
Show SMILES COc1ccc(cc1)-n1c(C)nnc1SCc1nc(no1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C21H21N5O4S/c1-13-23-24-21(26(13)15-6-8-16(27-2)9-7-15)31-12-19-22-20(25-30-19)14-5-10-17(28-3)18(11-14)29-4/h5-11H,12H2,1-4H3
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n/an/a 4.50E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50380595
PNG
(CHEMBL1867804)
Show SMILES COc1ccc(cc1)-n1c(C)nnc1SCc1nc(no1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C21H21N5O4S/c1-13-23-24-21(26(13)15-6-8-16(27-2)9-7-15)31-12-19-22-20(25-30-19)14-5-10-17(28-3)18(11-14)29-4/h5-11H,12H2,1-4H3
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n/an/a 5.30E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50380595
PNG
(CHEMBL1867804)
Show SMILES COc1ccc(cc1)-n1c(C)nnc1SCc1nc(no1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C21H21N5O4S/c1-13-23-24-21(26(13)15-6-8-16(27-2)9-7-15)31-12-19-22-20(25-30-19)14-5-10-17(28-3)18(11-14)29-4/h5-11H,12H2,1-4H3
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n/an/a>1.90E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PARP1 autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50380595
PNG
(CHEMBL1867804)
Show SMILES COc1ccc(cc1)-n1c(C)nnc1SCc1nc(no1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C21H21N5O4S/c1-13-23-24-21(26(13)15-6-8-16(27-2)9-7-15)31-12-19-22-20(25-30-19)14-5-10-17(28-3)18(11-14)29-4/h5-11H,12H2,1-4H3
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n/an/a>1.90E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PARP2 autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50380595
PNG
(CHEMBL1867804)
Show SMILES COc1ccc(cc1)-n1c(C)nnc1SCc1nc(no1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C21H21N5O4S/c1-13-23-24-21(26(13)15-6-8-16(27-2)9-7-15)31-12-19-22-20(25-30-19)14-5-10-17(28-3)18(11-14)29-4/h5-11H,12H2,1-4H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG by radioligand binding assay


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50380590
PNG
(CHEMBL1898239)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(OC)cc2)n1
Show InChI InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
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n/an/a 33n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein Wnt-3a


(Mus musculus)
BDBM50380590
PNG
(CHEMBL1898239)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(OC)cc2)n1
Show InChI InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
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n/an/a 215n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of mouse Wnt3A signaling in human HEK293 cells after 1 day by super top flash luciferase reporter gene assay


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50380590
PNG
(CHEMBL1898239)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(OC)cc2)n1
Show InChI InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
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n/an/a 5.70E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50380590
PNG
(CHEMBL1898239)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(OC)cc2)n1
Show InChI InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
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n/an/a>1.90E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PARP1 autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50380590
PNG
(CHEMBL1898239)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(OC)cc2)n1
Show InChI InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
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n/an/a>1.90E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PARP2 autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50380590
PNG
(CHEMBL1898239)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(OC)cc2)n1
Show InChI InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG by radioligand binding assay


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50380596
PNG
(CHEMBL1729169)
Show SMILES CCc1ccc(cc1)-n1c(C)nnc1SCc1nc(no1)-c1ccc(OC)cc1
Show InChI InChI=1S/C21H21N5O2S/c1-4-15-5-9-17(10-6-15)26-14(2)23-24-21(26)29-13-19-22-20(25-28-19)16-7-11-18(27-3)12-8-16/h5-12H,4,13H2,1-3H3
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n/an/a 2.63E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50380597
PNG
(CHEMBL1724183)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2cccc(C)c2)n1
Show InChI InChI=1S/C20H19N5O2S/c1-13-5-4-6-16(11-13)25-14(2)22-23-20(25)28-12-18-21-19(24-27-18)15-7-9-17(26-3)10-8-15/h4-11H,12H2,1-3H3
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n/an/a 132n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50380598
PNG
(CHEMBL1418516)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(C)cc2)n1
Show InChI InChI=1S/C20H19N5O2S/c1-13-4-8-16(9-5-13)25-14(2)22-23-20(25)28-12-18-21-19(24-27-18)15-6-10-17(26-3)11-7-15/h4-11H,12H2,1-3H3
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n/an/a 629n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50380599
PNG
(CHEMBL1364326)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(F)cc2)n1
Show InChI InChI=1S/C19H16FN5O2S/c1-12-22-23-19(25(12)15-7-5-14(20)6-8-15)28-11-17-21-18(24-27-17)13-3-9-16(26-2)10-4-13/h3-10H,11H2,1-2H3
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n/an/a 197n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50380604
PNG
(CHEMBL2016639)
Show SMILES Fc1ccc(cc1)-c1nnc(SCc2nc(no2)-c2ccccc2)n1-c1ccccc1
Show InChI InChI=1S/C23H16FN5OS/c24-18-13-11-17(12-14-18)22-26-27-23(29(22)19-9-5-2-6-10-19)31-15-20-25-21(28-30-20)16-7-3-1-4-8-16/h1-14H,15H2
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n/an/a>1.90E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50380604
PNG
(CHEMBL2016639)
Show SMILES Fc1ccc(cc1)-c1nnc(SCc2nc(no2)-c2ccccc2)n1-c1ccccc1
Show InChI InChI=1S/C23H16FN5OS/c24-18-13-11-17(12-14-18)22-26-27-23(29(22)19-9-5-2-6-10-19)31-15-20-25-21(28-30-20)16-7-3-1-4-8-16/h1-14H,15H2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50380604
PNG
(CHEMBL2016639)
Show SMILES Fc1ccc(cc1)-c1nnc(SCc2nc(no2)-c2ccccc2)n1-c1ccccc1
Show InChI InChI=1S/C23H16FN5OS/c24-18-13-11-17(12-14-18)22-26-27-23(29(22)19-9-5-2-6-10-19)31-15-20-25-21(28-30-20)16-7-3-1-4-8-16/h1-14H,15H2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50380604
PNG
(CHEMBL2016639)
Show SMILES Fc1ccc(cc1)-c1nnc(SCc2nc(no2)-c2ccccc2)n1-c1ccccc1
Show InChI InChI=1S/C23H16FN5OS/c24-18-13-11-17(12-14-18)22-26-27-23(29(22)19-9-5-2-6-10-19)31-15-20-25-21(28-30-20)16-7-3-1-4-8-16/h1-14H,15H2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50380607
PNG
(CHEMBL1552546)
Show SMILES COc1ccc(cc1)-n1c(SCc2nc(no2)-c2ccc(C)cc2)nnc1-c1ccccc1
Show InChI InChI=1S/C25H21N5O2S/c1-17-8-10-18(11-9-17)23-26-22(32-29-23)16-33-25-28-27-24(19-6-4-3-5-7-19)30(25)20-12-14-21(31-2)15-13-20/h3-15H,16H2,1-2H3
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n/an/a>1.90E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50380608
PNG
(CHEMBL1443282)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1
Show InChI InChI=1S/C23H18N6O2S/c1-30-19-9-7-16(8-10-19)21-25-20(31-28-21)15-32-23-27-26-22(17-11-13-24-14-12-17)29(23)18-5-3-2-4-6-18/h2-14H,15H2,1H3
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n/an/a 783n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50380609
PNG
(CHEMBL1315989)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)n1
Show InChI InChI=1S/C25H22N6O2S/c1-16-4-7-20(14-17(16)2)31-24(19-10-12-26-13-11-19)28-29-25(31)34-15-22-27-23(30-33-22)18-5-8-21(32-3)9-6-18/h4-14H,15H2,1-3H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50380610
PNG
(CHEMBL1515576)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)n1
Show InChI InChI=1S/C24H20N6O2S/c1-16-3-7-19(8-4-16)30-23(18-11-13-25-14-12-18)27-28-24(30)33-15-21-26-22(29-32-21)17-5-9-20(31-2)10-6-17/h3-14H,15H2,1-2H3
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n/an/a 1.42E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Axin-2


(Homo sapiens)
BDBM50380595
PNG
(CHEMBL1867804)
Show SMILES COc1ccc(cc1)-n1c(C)nnc1SCc1nc(no1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C21H21N5O4S/c1-13-23-24-21(26(13)15-6-8-16(27-2)9-7-15)31-12-19-22-20(25-30-19)14-5-10-17(28-3)18(11-14)29-4/h5-11H,12H2,1-4H3
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n/an/an/an/a 375n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Stabilization of Axin2 in human SW480 cells after 24 hrs by sandwich ELISA


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Axin-2


(Homo sapiens)
BDBM50380590
PNG
(CHEMBL1898239)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(OC)cc2)n1
Show InChI InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
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n/an/an/an/a 709n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Stabilization of Axin2 in human SW480 cells after 24 hrs by sandwich ELISA


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50380590
PNG
(CHEMBL1898239)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(OC)cc2)n1
Show InChI InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 55: 1127-36 (2012)

More data for this
Ligand-Target Pair
PTK2B protein tyrosine kinase 2 beta (PTK2B)


(Homo sapiens (Human))
BDBM41008
PNG
(4-[4-(4-ethoxyphenyl)-5-({[3-(4-methylphenyl)-1,2,...)
Show SMILES CCOc1ccc(cc1)-n1c(SCc2nc(no2)-c2ccc(C)cc2)nnc1-c1ccncc1
Show InChI InChI=1S/C25H22N6O2S/c1-3-32-21-10-8-20(9-11-21)31-24(19-12-14-26-15-13-19)28-29-25(31)34-16-22-27-23(30-33-22)18-6-4-17(2)5-7-18/h4-15H,3,16H2,1-2H3
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n/an/a>6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


Citation and Details
More data for this
Ligand-Target Pair