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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Nucleotide-binding oligomerization domain-containing protein 1' and Ligand = 'BDBM65729'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))
BDBM65729
PNG
(3-methyl-7-pentyl-8-(2-phenylethylsulfanyl)purine-...)
Show SMILES CCCCCn1c(SCCc2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C19H24N4O2S/c1-3-4-8-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-11-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,21,24,25)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 940n/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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))
BDBM65729
PNG
(3-methyl-7-pentyl-8-(2-phenylethylsulfanyl)purine-...)
Show SMILES CCCCCn1c(SCCc2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C19H24N4O2S/c1-3-4-8-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-11-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,21,24,25)
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.74E+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