BDBM50094708 CHEMBL3589347

SMILES COC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(O)cc2)cc1

InChI Key InChIKey=JFXBEKISTKFVAB-AJQTZOPKSA-N

Data  2 KI  4 IC50

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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50094708   

TargetEstrogen receptor(Homo sapiens (Human))
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL
LigandPNGBDBM50094708(CHEMBL3589347)
Show SMILES COC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1
Affinity DataKi:  60nMAssay Description:Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assayMore data for this Ligand-Target Pair
TargetEstrogen receptor beta(Homo sapiens (Human))
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL
LigandPNGBDBM50094708(CHEMBL3589347)
Show SMILES COC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1
Affinity DataKi:  756nMAssay Description:Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assayMore data for this Ligand-Target Pair
TargetEstrogen receptor beta(Homo sapiens (Human))
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL
LigandPNGBDBM50094708(CHEMBL3589347)
Show SMILES COC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1
Affinity DataIC50: 330nMAssay Description:Antagonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by lucif...More data for this Ligand-Target Pair
TargetHistone deacetylase 6(Homo sapiens (Human))
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL
LigandPNGBDBM50094708(CHEMBL3589347)
Show SMILES COC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1
Affinity DataIC50: 1.58E+3nMAssay Description:Inhibition of human recombinant HDAC6 after 15 mins by fluorogenic assayMore data for this Ligand-Target Pair
TargetHistone deacetylase 1(Homo sapiens (Human))
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL
LigandPNGBDBM50094708(CHEMBL3589347)
Show SMILES COC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1
Affinity DataIC50: 534nMAssay Description:Inhibition of human recombinant HDAC1 after 15 mins by fluorogenic assayMore data for this Ligand-Target Pair
TargetEstrogen receptor(Homo sapiens (Human))
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL
LigandPNGBDBM50094708(CHEMBL3589347)
Show SMILES COC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1
Affinity DataIC50: 1.08E+4nMAssay Description:Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luci...More data for this Ligand-Target Pair