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BDBM50343379 2-Amino-4-[2,4-dichloro-6-(2-ethylamino-ethoxy)-phenyl]-5,7-dihydro-pyrrolo[3,4-d]pyrimidine-6-carboxylic acid cyclobutylamide::CHEMBL1774917

SMILES: CCNCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2CN(Cc12)C(=O)NC1CCC1

InChI Key: InChIKey=APFZLEILTRYZRY-UHFFFAOYSA-N

Data: 1 KI

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50343379   
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
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343379
PNG
(2-Amino-4-[2,4-dichloro-6-(2-ethylamino-ethoxy)-ph...)
Show SMILES CCNCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2CN(Cc12)C(=O)NC1CCC1 |(46.98,-47.08,;45.65,-47.85,;44.32,-47.09,;42.99,-47.87,;41.65,-47.1,;40.32,-47.88,;40.33,-49.42,;41.66,-50.18,;41.67,-51.73,;43,-52.49,;40.33,-52.5,;39,-51.73,;37.67,-52.5,;39,-50.19,;37.67,-49.42,;36.34,-50.19,;35,-49.42,;33.67,-50.19,;35,-47.88,;36.33,-47.11,;36.65,-45.61,;38.17,-45.44,;38.8,-46.84,;37.67,-47.87,;38.94,-44.1,;38.16,-42.77,;40.48,-44.09,;41.24,-42.76,;42.72,-42.36,;42.32,-40.87,;40.83,-41.28,)|
Show InChI InChI=1S/C21H26Cl2N6O2/c1-2-25-6-7-31-17-9-12(22)8-15(23)18(17)19-14-10-29(11-16(14)27-20(24)28-19)21(30)26-13-4-3-5-13/h8-9,13,25H,2-7,10-11H2,1H3,(H,26,30)(H2,24,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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Article
PubMed
250n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair