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BDBM50112866 3-Hydrazonomethyl-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6,8,13-tetrahydro-benzo[a]naphthacene-2-carboxylic acid::CHEMBL422576

SMILES: COc1c2CCc3cc4C(O)OC(=O)c4c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12

InChI Key: InChIKey=PQRDWKDEWVPKGS-UHFFFAOYNA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50112866   
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
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50112866
PNG
(3-Hydrazonomethyl-1,9,11,14-tetrahydroxy-7-methoxy...)
Show SMILES COc1c2CCc3cc4C(O)OC(=O)c4c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1/C26H18O10/c1-7-12(27)6-10-15(19(7)28)23(32)18-17(20(10)29)22(31)14-9(24(18)35-2)4-3-8-5-11-16(21(30)13(8)14)26(34)36-25(11)33/h5-6,25,27-28,30-31,33H,3-4H2,1-2H3
PDB
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KEGG

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PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 4.10E+4n/an/an/an/an/an/a



Hans-Kn�ll Institute of Natural Products Research

Curated by ChEMBL


Assay Description
Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)


Bioorg Med Chem Lett 12: 1339-42 (2002)


Article DOI: 10.1016/s0960-894x(02)00171-3
BindingDB Entry DOI: 10.7270/Q27D2VNJ
More data for this
Ligand-Target Pair