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BDBM50085551 1,8-Dihydroxy-3-hydroxymethyl-anthraquinone::1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione::CHEMBL40275::aloe emodin::aloe-emodin::cid_10207

SMILES: OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1

InChI Key: InChIKey=YDQWDHRMZQUTBA-UHFFFAOYSA-N

Data: 2 KI  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 11 hits for monomerid = 50085551   
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
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50085551
PNG
(1,8-Dihydroxy-3-hydroxymethyl-anthraquinone | 1,8-...)
Show SMILES OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB0413 from human platelet P2Y12 receptor


J Med Chem 52: 3784-93 (2009)


Article DOI: 10.1021/jm9003297
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50085551
PNG
(1,8-Dihydroxy-3-hydroxymethyl-anthraquinone | 1,8-...)
Show SMILES OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
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5.22E+4n/an/an/an/an/an/an/an/a



Chungnam National University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 30 mi...


Bioorg Med Chem 23: 6659-65 (2015)

More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens (Human))
BDBM50085551
PNG
(1,8-Dihydroxy-3-hydroxymethyl-anthraquinone | 1,8-...)
Show SMILES OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
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n/an/a>1.00E+5n/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)

More data for this
Ligand-Target Pair
Alpi


(Rattus norvegicus (Rat))
BDBM50085551
PNG
(1,8-Dihydroxy-3-hydroxymethyl-anthraquinone | 1,8-...)
Show SMILES OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
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n/an/a 2.88E+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)


Article DOI: 10.1039/c4ob00214h
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50085551
PNG
(1,8-Dihydroxy-3-hydroxymethyl-anthraquinone | 1,8-...)
Show SMILES OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
PDB
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n/an/a 18n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) by Ellman's method


Bioorg Med Chem Lett 24: 5385-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.049
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, cytosolic 1


(Rattus norvegicus)
BDBM50085551
PNG
(1,8-Dihydroxy-3-hydroxymethyl-anthraquinone | 1,8-...)
Show SMILES OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
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n/an/a 6.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase


J Nat Prod 60: 1180-1182 (1997)


Article DOI: 10.1021/np9703104
More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Rattus norvegicus)
BDBM50085551
PNG
(1,8-Dihydroxy-3-hydroxymethyl-anthraquinone | 1,8-...)
Show SMILES OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
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n/an/a 1.80E+5n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of rat liver cytosolic TrxR1 by spectrophotometry


Bioorg Med Chem 19: 631-41 (2011)


Article DOI: 10.1016/j.bmc.2010.10.045
More data for this
Ligand-Target Pair
Thioredoxin reductase 2, mitochondrial


(Rattus norvegicus)
BDBM50085551
PNG
(1,8-Dihydroxy-3-hydroxymethyl-anthraquinone | 1,8-...)
Show SMILES OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of rat liver mitochondrial TrxR2 by spectrophotometry


Bioorg Med Chem 19: 631-41 (2011)


Article DOI: 10.1016/j.bmc.2010.10.045
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens (Human))
BDBM50085551
PNG
(1,8-Dihydroxy-3-hydroxymethyl-anthraquinone | 1,8-...)
Show SMILES OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
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n/an/a>1.00E+5n/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)

More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Homo sapiens (Human))
BDBM50085551
PNG
(1,8-Dihydroxy-3-hydroxymethyl-anthraquinone | 1,8-...)
Show SMILES OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
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n/an/a>1.00E+5n/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, CA...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50085551
PNG
(1,8-Dihydroxy-3-hydroxymethyl-anthraquinone | 1,8-...)
Show SMILES OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
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n/an/a 2.68E+4n/an/an/an/an/an/a



Chungnam National University

Curated by ChEMBL


Assay Description
Inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 1 hr by fluorescence ...


Bioorg Med Chem 23: 6659-65 (2015)

More data for this
Ligand-Target Pair