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BDBM50187942 CHEMBL380106::rac-9a-butyl-8,9,9a,10-tetrahydroindeno[2,1-e]indazol-7(3H)-one

SMILES: CCCCC12Cc3c(ccc4[nH]ncc34)C1=CC(=O)CC2

InChI Key: InChIKey=XEVVSPUXPVYCOM-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50187942   
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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187942
PNG
(CHEMBL380106 | rac-9a-butyl-8,9,9a,10-tetrahydroin...)
Show SMILES CCCCC12Cc3c(ccc4[nH]ncc34)C1=CC(=O)CC2
Show InChI InChI=1S/C18H20N2O/c1-2-3-7-18-8-6-12(21)9-16(18)13-4-5-17-15(11-19-20-17)14(13)10-18/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,19,20)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 283n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50187942
PNG
(CHEMBL380106 | rac-9a-butyl-8,9,9a,10-tetrahydroin...)
Show SMILES CCCCC12Cc3c(ccc4[nH]ncc34)C1=CC(=O)CC2
Show InChI InChI=1S/C18H20N2O/c1-2-3-7-18-8-6-12(21)9-16(18)13-4-5-17-15(11-19-20-17)14(13)10-18/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,19,20)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERalpha


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair