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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 1115.3
BDBM50088528

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
78 kDa glucose-regulated protein


(Homo sapiens (Human))
BDBM50088528
PNG
(CHEMBL3576921)
Show SMILES CC\C1=C\[C@H](CO)C[C@@H](C)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](OC)[C@H]3O)[C@@H](C)O2)[C@H](C)CCC[C@]2(C)C=C(C)[C@H](C)C[C@]22OC(=O)C(=C2O)C(=O)[C@@]2(CC)[C@@H]3[C@@H](C)C(=O)C[C@H](O)[C@H]3C=C(C)[C@@H]12
Show InChI InChI=1S/C61H94O18/c1-14-38-21-37(27-62)19-30(5)51(76-45-24-43(66)52(35(10)74-45)78-58-50(68)54(72-13)53(36(11)75-58)77-44-23-42(65)49(67)34(9)73-44)28(3)17-16-18-59(12)25-31(6)32(7)26-61(59)56(70)46(57(71)79-61)55(69)60(15-2)47(38)29(4)20-39-41(64)22-40(63)33(8)48(39)60/h20-21,25,28,30,32-37,39,41-45,47-54,58,62,64-68,70H,14-19,22-24,26-27H2,1-13H3/b38-21-/t28-,30-,32-,33+,34-,35-,36+,37-,39-,41+,42+,43+,44+,45+,47+,48-,49-,50-,51-,52-,53+,54+,58+,59-,60-,61-/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 300n/an/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Inhibition of 2-deoxyglucose-induced GRP78 (unknown origin) expression transfected in human HT1080 cells by luciferase reporter gene assay


J Nat Prod 78: 562-75 (2015)


Article DOI: 10.1021/np500757w
BindingDB Entry DOI: 10.7270/Q2HQ41NZ
More data for this
Ligand-Target Pair