BDBM23451 5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one::7,12-Dihydroxycoumestan::CHEMBL30707::Chrysanthin::Coumestrol::Cumoestrol::US8552057, 3

SMILES Oc1ccc2c(c1)oc1c2c(=O)oc2cc(O)ccc12

InChI Key InChIKey=ZZIALNLLNHEQPJ-UHFFFAOYSA-N

Data  2 KI  11 IC50  1 ITC

PDB links: 4 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 23451   

TargetCasein kinase II subunit alpha 3(Homo sapiens)
Southeast University

Curated by ChEMBL
LigandPNGBDBM23451(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Affinity DataKi:  7.67E+3nMAssay Description:Inhibition of CK2 (unknown origin)More data for this Ligand-Target Pair
TargetCasein kinase II subunit alpha(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM23451(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Affinity DataKi:  7.67E+3nMAssay Description:Inhibition of CK2alpha (unknown origin)More data for this Ligand-Target Pair
TargetNuclear receptor subfamily 1 group I member 2(Homo sapiens (Human))
University Of Ljubljana

Curated by ChEMBL
LigandPNGBDBM23451(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Affinity DataIC50:  1.20E+4nMAssay Description:Antagonist activity at human PXR transfected in African green monkey CV1 cells assessed as inhibition of SR12813-induced transactivation after 24 hrs...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEstrogen receptor(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM23451(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Affinity DataIC50:  11nMAssay Description:Binding affinity against human estrogen receptor alpha in competitive binding assayMore data for this Ligand-Target Pair
TargetEstrogen receptor beta(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM23451(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Affinity DataIC50:  2nMAssay Description:Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEstrogen receptor beta(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM23451(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Affinity DataIC50:  18.6nMAssay Description:Binding affinity for human Estrogen receptor betaMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEstrogen receptor(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM23451(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Affinity DataIC50:  75.7nMAssay Description:Binding affinity for human Estrogen receptor AlphaMore data for this Ligand-Target Pair
TargetEstrogen receptor(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM23451(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Affinity DataIC50:  75.7nMAssay Description:Binding affinity for human Estrogen receptor AlphaMore data for this Ligand-Target Pair
TargetAndrogen receptor(Rattus norvegicus (Rat))
University Of Basel

Curated by ChEMBL
LigandPNGBDBM23451(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Affinity DataIC50: >4.27E+4nMAssay Description:Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCasein kinase II subunit alpha 3(Homo sapiens)
Southeast University

Curated by ChEMBL
LigandPNGBDBM23451(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Affinity DataIC50:  200nMAssay Description:Inhibition of human CK2 using HRRRDDD-SDDD-NH2 as substrate after 30 mins by ADP-Glo reagent based luminescence assayMore data for this Ligand-Target Pair
TargetEstrogen receptor beta(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM23451(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Affinity DataIC50:  18.6nMAssay Description:The binding affinity and selectivity of candidate molecules yielded from database screening were determined by a fluorescent polarization competiti...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetEstrogen receptor(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM23451(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Affinity DataIC50:  75.7nMAssay Description:The binding affinity and selectivity of candidate molecules yielded from database screening were determined by a fluorescent polarization competiti...More data for this Ligand-Target Pair
TargetEstrogen receptor beta(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM23451(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Affinity DataIC50:  18.6nMAssay Description:Binding affinity for human Estrogen receptor betaMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 23451   

CellTranscriptional Regulator TtgR(Pseudomonas putida)
Estacion Experimental Del Zaidin

SyringePNGBDBM23451(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
ITC DataΔG°: -6.56kcal/mole −TΔS°: -4.88kcal/mole ΔH°: -1.68kcal/mole logk: 5.49E+4
pH: 7.0 T: 30.00°C