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BDBM65731 3-methyl-7-(phenylmethyl)-8-(propan-2-ylthio)purine-2,6-dione::3-methyl-7-(phenylmethyl)-8-propan-2-ylsulfanyl-purine-2,6-dione::7-benzyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione::7-benzyl-8-(isopropylthio)-3-methyl-xanthine::MLS-0342317.0001::cid_814607

SMILES: CC(C)Sc1nc2n(C)c(=O)[nH]c(=O)c2n1Cc1ccccc1

InChI Key: InChIKey=GZMLOYHLICCMMS-UHFFFAOYSA-N

Data: 10 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 10 hits for monomerid = 65731   
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
Interleukin-8


(Homo sapiens (Human))
BDBM65731
PNG
(3-methyl-7-(phenylmethyl)-8-(propan-2-ylthio)purin...)
Show SMILES CC(C)Sc1nc2n(C)c(=O)[nH]c(=O)c2n1Cc1ccccc1
Show InChI InChI=1S/C16H18N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,21,22)
PDB
MMDB

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n/an/a 3.31E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20Z71QR
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens (Human))
BDBM65731
PNG
(3-methyl-7-(phenylmethyl)-8-(propan-2-ylthio)purin...)
Show SMILES CC(C)Sc1nc2n(C)c(=O)[nH]c(=O)c2n1Cc1ccccc1
Show InChI InChI=1S/C16H18N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,21,22)
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n/an/a 1.22E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TD9VS8
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 2


(Homo sapiens (Human))
BDBM65731
PNG
(3-methyl-7-(phenylmethyl)-8-(propan-2-ylthio)purin...)
Show SMILES CC(C)Sc1nc2n(C)c(=O)[nH]c(=O)c2n1Cc1ccccc1
Show InChI InChI=1S/C16H18N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,21,22)
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n/an/a 1.81E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2JW8CBM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM65731
PNG
(3-methyl-7-(phenylmethyl)-8-(propan-2-ylthio)purin...)
Show SMILES CC(C)Sc1nc2n(C)c(=O)[nH]c(=O)c2n1Cc1ccccc1
Show InChI InChI=1S/C16H18N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,21,22)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q29C6VV1
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))
BDBM65731
PNG
(3-methyl-7-(phenylmethyl)-8-(propan-2-ylthio)purin...)
Show SMILES CC(C)Sc1nc2n(C)c(=O)[nH]c(=O)c2n1Cc1ccccc1
Show InChI InChI=1S/C16H18N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,21,22)
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PubMed
n/an/a 1.81E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of NOD2 (unknown origin) expressed in HEK293T cells coexpressing NF-kappaB driven luciferase reporter gene by HTS primary assay


J Med Chem 57: 6897-918 (2014)


Article DOI: 10.1021/jm401841p
BindingDB Entry DOI: 10.7270/Q2PV6N0K
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens (Human))
BDBM65731
PNG
(3-methyl-7-(phenylmethyl)-8-(propan-2-ylthio)purin...)
Show SMILES CC(C)Sc1nc2n(C)c(=O)[nH]c(=O)c2n1Cc1ccccc1
Show InChI InChI=1S/C16H18N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,21,22)
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n/an/a 1.99E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q23J3BDQ
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 2


(Homo sapiens (Human))
BDBM65731
PNG
(3-methyl-7-(phenylmethyl)-8-(propan-2-ylthio)purin...)
Show SMILES CC(C)Sc1nc2n(C)c(=O)[nH]c(=O)c2n1Cc1ccccc1
Show InChI InChI=1S/C16H18N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,21,22)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZS2TX1
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM65731
PNG
(3-methyl-7-(phenylmethyl)-8-(propan-2-ylthio)purin...)
Show SMILES CC(C)Sc1nc2n(C)c(=O)[nH]c(=O)c2n1Cc1ccccc1
Show InChI InChI=1S/C16H18N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,21,22)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V1237V
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens (Human))
BDBM65731
PNG
(3-methyl-7-(phenylmethyl)-8-(propan-2-ylthio)purin...)
Show SMILES CC(C)Sc1nc2n(C)c(=O)[nH]c(=O)c2n1Cc1ccccc1
Show InChI InChI=1S/C16H18N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,21,22)
PDB
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PubMed
n/an/a 1.22E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-kappaB driven luciferase reporter gene by HTS primary assay


J Med Chem 57: 6897-918 (2014)


Article DOI: 10.1021/jm401841p
BindingDB Entry DOI: 10.7270/Q2PV6N0K
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens (Human))
BDBM65731
PNG
(3-methyl-7-(phenylmethyl)-8-(propan-2-ylthio)purin...)
Show SMILES CC(C)Sc1nc2n(C)c(=O)[nH]c(=O)c2n1Cc1ccccc1
Show InChI InChI=1S/C16H18N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,21,22)
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n/an/a 1.85E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q279434F
More data for this
Ligand-Target Pair