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2 similar compounds to monomer 50412076

Compile data set for download or QSAR
Wt: 470.6
BDBM50412083
Wt: 440.6
BDBM50421625

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50412083,50421625   
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
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50412083
PNG
(CHEMBL458033)
Show SMILES CC(C)[C@@H]1CN(C1=O)C1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H](O)[C@@H]4[C@H](C)N(C)C)[C@@H]3CC[C@H]2C1=O
Show InChI InChI=1S/C29H46N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h11,16-22,24-25,32H,8-10,12-15H2,1-7H3/t17-,18+,19-,20-,21-,22-,24-,25-,28+,29-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.50E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley rat liver by liquid scintillation counting


J Nat Prod 61: 1257-62 (1998)


Article DOI: 10.1021/np980162x
BindingDB Entry DOI: 10.7270/Q2B27WJ0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50421625
PNG
(CHEMBL136135)
Show SMILES C\C=C(/C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CCC4[C@@H]3CC[C@H]2C1=O)[C@H](C)N(C)C
Show InChI InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,14,18-23H,9-13,15-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,21?,22-,23-,27+,28+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.38E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Compound was tested for the in silico inhibition of acetylcholinesterase


Bioorg Med Chem Lett 13: 4375-80 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.034
BindingDB Entry DOI: 10.7270/Q29C6ZQG
More data for this
Ligand-Target Pair