BDBM65729 3-methyl-7-pentyl-8-(2-phenylethylsulfanyl)purine-2,6-dione::3-methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione::7-amyl-3-methyl-8-(phenethylthio)xanthine::MLS-0018316.0001::cid_647508

SMILES: CCCCCn1c(SCCc2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12

InChI Key: InChIKey=ZNKHQWGJWCXYRV-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 65729   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Interleukin-8 (Homo sapiens (Human))	BDBM65729 (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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM65729 (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)	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	935	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM65729 (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 Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM65729 (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 Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/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/Q29C6VV1
					More data for this Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2 (Homo sapiens (Human))	BDBM65729 (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 Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM65729 (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 Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM65729 (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 Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM65729 (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 Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	940	n/a	n/a	n/a	n/a	n/a	n/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 1 (Homo sapiens (Human))	BDBM65729 (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 Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	1.74E+3	n/a	n/a	n/a	n/a	n/a	n/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