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SMILES: [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]

InChI Key: InChIKey=GNRIZKKCNOBBMO-UHFFFAOYSA-N

PDB links: 3 PDB IDs match this monomer.

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 29 hits for monomerid = 50214969   
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
3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ


(Francisella tularensis)
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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PubMed
n/an/a 7.70E+3n/an/an/an/a7.025



Brookhaven National Laboratory



Assay Description
The enzymatic activities of FtFabZ and YpFabZ were determined via the reportedspectrophotometric method using the substrate analogue crotonoyl-CoA.7 ...


Biochemistry 55: 1091-9 (2016)


Article DOI: 10.1021/acs.biochem.5b00832
BindingDB Entry DOI: 10.7270/Q2CN72P1
More data for this
Ligand-Target Pair
3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ [1-175]


(Yersinia pestis)
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 6.10E+3n/an/an/an/a7.025



Brookhaven National Laboratory



Assay Description
The enzymatic activities of FtFabZ and YpFabZ were determined via the reportedspectrophotometric method using the substrate analogue crotonoyl-CoA.7 ...


Biochemistry 55: 1091-9 (2016)


Article DOI: 10.1021/acs.biochem.5b00832
BindingDB Entry DOI: 10.7270/Q2CN72P1
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase [1-45,48-631]


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 1.26E+4n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibitory activity against Acid sphingomyelinase


Bioorg Med Chem Lett 13: 3151-3 (2003)


BindingDB Entry DOI: 10.7270/Q2R49SZ9
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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PubMed
n/an/a 2.07E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsomes


J Nat Prod 71: 1161-6 (2008)


Article DOI: 10.1021/np8000255
BindingDB Entry DOI: 10.7270/Q21R6Q9H
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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2.85E+3n/an/an/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis


Bioorg Med Chem Lett 25: 5625-31 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.034
BindingDB Entry DOI: 10.7270/Q22809D3
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B p105 subunit


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of p50 after 1 hr by ELISA


J Nat Prod 72: 2028-31 (2009)


Article DOI: 10.1021/np900517h
BindingDB Entry DOI: 10.7270/Q2R49QWK
More data for this
Ligand-Target Pair
Transcription factor p65


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 1.59E+4n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of nuclear factor NF-kappa-B p65 subunit after 1 hr by ELISA


J Nat Prod 72: 2028-31 (2009)


Article DOI: 10.1021/np900517h
BindingDB Entry DOI: 10.7270/Q2R49QWK
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 1.22E+4n/an/an/an/an/an/a



Graduate School of Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase by fluorometry


Bioorg Med Chem 18: 6258-64 (2010)


Article DOI: 10.1016/j.bmc.2010.07.033
BindingDB Entry DOI: 10.7270/Q2BK1CK4
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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5.80E+3n/an/an/an/an/an/an/an/a



Graduate School of Gyeongsang National University

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium perfringens neuraminidase by fluorometry


Bioorg Med Chem 18: 6258-64 (2010)


Article DOI: 10.1016/j.bmc.2010.07.033
BindingDB Entry DOI: 10.7270/Q2BK1CK4
More data for this
Ligand-Target Pair
Transcription factor p65


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELI...


J Nat Prod 74: 1117-25 (2011)


Article DOI: 10.1021/np200051j
BindingDB Entry DOI: 10.7270/Q20C4W31
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human 15-hLO2


Bioorg Med Chem 15: 6900-8 (2007)


Article DOI: 10.1016/j.bmc.2007.08.015
BindingDB Entry DOI: 10.7270/Q2Z89D81
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 3.10E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human 15-hLO1


Bioorg Med Chem 15: 6900-8 (2007)


Article DOI: 10.1016/j.bmc.2007.08.015
BindingDB Entry DOI: 10.7270/Q2Z89D81
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 2.81E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114143
BindingDB Entry DOI: 10.7270/Q28W3J9V
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase


(Homo sapiens)
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 2.47E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay


Eur J Med Chem 151: 389-400 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.065
BindingDB Entry DOI: 10.7270/Q21R6T2M
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase


(Bos taurus)
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 1.41E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain-derived acidic sphingomyelinase


Eur J Med Chem 151: 389-400 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.065
BindingDB Entry DOI: 10.7270/Q21R6T2M
More data for this
Ligand-Target Pair
Probable maltase-glucoamylase 2


(Homo sapiens)
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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7.30E+3n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of alpha-glucosidase (unknown origin) using PNP-G as substrate by Dixon plot analysis


Bioorg Med Chem 26: 737-746 (2018)


Article DOI: 10.1016/j.bmc.2017.12.043
BindingDB Entry DOI: 10.7270/Q2CJ8H34
More data for this
Ligand-Target Pair
Probable maltase-glucoamylase 2


(Homo sapiens)
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 5.70E+3n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of alpha-glucosidase (unknown origin) using PNP-G as substrate measured for 15 mins by spectrophotometry


Bioorg Med Chem 26: 737-746 (2018)


Article DOI: 10.1016/j.bmc.2017.12.043
BindingDB Entry DOI: 10.7270/Q2CJ8H34
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 5.50E+3n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by spectrophotometry


Bioorg Med Chem 26: 737-746 (2018)


Article DOI: 10.1016/j.bmc.2017.12.043
BindingDB Entry DOI: 10.7270/Q2CJ8H34
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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3.20E+3n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by Dixon plot analysis


Bioorg Med Chem 26: 737-746 (2018)


Article DOI: 10.1016/j.bmc.2017.12.043
BindingDB Entry DOI: 10.7270/Q2CJ8H34
More data for this
Ligand-Target Pair
Stimulator of interferon genes protein


(Mus musculus)
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/an/a 1.37E+5n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to mouse STING by ITC assay


J Med Chem 63: 3785-3816 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01039
BindingDB Entry DOI: 10.7270/Q22B92BD
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 470n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal 6xHis-tagged MTH1 (3 to 156 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP ...


Eur J Med Chem 167: 153-160 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.011
BindingDB Entry DOI: 10.7270/Q20005CM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP/microtubule affinity-regulating kinase 4


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 1.77E+3n/an/an/an/an/an/a



Jamia Millia Islamia University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MARK4 incubated for 2 hrs by [gamma32P]ATP assay


J Nat Prod 82: 2252-2261 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00372
BindingDB Entry DOI: 10.7270/Q2TH8R1T
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase


(Homo sapiens)
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 1.41E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay


J Med Chem 63: 961-974 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00739
BindingDB Entry DOI: 10.7270/Q2FJ2M5M
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 1.31E+3n/an/an/an/an/an/a



Guangzhou University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins...


J Med Chem 63: 3370-3380 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00060
BindingDB Entry DOI: 10.7270/Q20Z76QT
More data for this
Ligand-Target Pair
Phosphoglycerate mutase 1


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 7.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PGAM1 (unknown origin)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127820
BindingDB Entry DOI: 10.7270/Q2KW5KQ6
More data for this
Ligand-Target Pair
Stimulator of interferon genes protein


(Human)
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/an/a 1.57E+5n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113113
BindingDB Entry DOI: 10.7270/Q2VD73DS
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 2


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 1.14E+5n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibitory activity against NSMase (neutral sphingomyelinase)


Bioorg Med Chem Lett 13: 3151-3 (2003)


BindingDB Entry DOI: 10.7270/Q2R49SZ9
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 5.54E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FAS


Bioorg Med Chem Lett 20: 6045-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.061
BindingDB Entry DOI: 10.7270/Q2TT4R6N
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX12


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 580n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human 12-hLO


Bioorg Med Chem 15: 6900-8 (2007)


Article DOI: 10.1016/j.bmc.2007.08.015
BindingDB Entry DOI: 10.7270/Q2Z89D81
More data for this
Ligand-Target Pair