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BDBM50464550 CHEMBL4294168::US10464907, Compound 21a

SMILES: CNC(=O)c1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1

InChI Key: InChIKey=AQXXDVOEHJACGB-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 = 50464550   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat shock protein HSP 90-alpha


(Bovine)
BDBM50464550
PNG
(CHEMBL4294168 | US10464907, Compound 21a)
Show SMILES CNC(=O)c1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C17H17ClN2O4/c1-19-16(23)11-5-3-10(4-6-11)9-20(2)17(24)12-7-13(18)15(22)8-14(12)21/h3-8,21-22H,9H2,1-2H3,(H,19,23)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 496n/an/an/an/an/an/a



INDUSTRY ACADEMIC COOPERATION FOUNDATION KEIMYUNG UNIVERSITY

US Patent


Assay Description
Fluorescence polarization assay was performed to confirm the binding ability to the compound synthesized with HSP90 according the concentration. 1 M ...


US Patent US10464907 (2019)


BindingDB Entry DOI: 10.7270/Q2MC92C5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50464550
PNG
(CHEMBL4294168 | US10464907, Compound 21a)
Show SMILES CNC(=O)c1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C17H17ClN2O4/c1-19-16(23)11-5-3-10(4-6-11)9-20(2)17(24)12-7-13(18)15(22)8-14(12)21/h3-8,21-22H,9H2,1-2H3,(H,19,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 496n/an/an/an/an/an/a



Keimyung University

Curated by ChEMBL


Assay Description
Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...


Eur J Med Chem 143: 390-401 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.054
BindingDB Entry DOI: 10.7270/Q29C713M
More data for this
Ligand-Target Pair