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BDBM50343367 2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid Cyanoethylamide::CHEMBL1774906

SMILES: Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F)C(=O)NCCC#N

InChI Key: InChIKey=FSKGHXMKXIQYMX-UHFFFAOYSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50343367   
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))
BDBM50343367
PNG
(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F)C(=O)NCCC#N |(39.47,-8.84,;40.81,-8.07,;40.81,-6.52,;42.14,-5.75,;42.45,-4.25,;43.98,-4.08,;44.61,-5.48,;43.47,-6.52,;43.48,-8.07,;42.14,-8.84,;44.8,-8.83,;44.8,-10.38,;43.47,-11.15,;46.14,-11.14,;47.47,-10.37,;48.81,-11.14,;47.46,-8.82,;46.13,-8.06,;46.12,-6.52,;47.45,-5.75,;48.79,-6.51,;50.12,-5.73,;51.46,-6.5,;52.79,-5.72,;51.47,-8.04,;52.78,-7.26,;44.74,-2.75,;43.97,-1.41,;46.28,-2.74,;47.06,-4.07,;48.6,-4.06,;49.36,-2.73,;50.13,-1.39,)|
Show InChI InChI=1S/C20H19Cl2F3N6O2/c21-11-7-13(22)16(15(8-11)33-6-1-3-20(23,24)25)17-12-9-31(19(32)28-5-2-4-26)10-14(12)29-18(27)30-17/h7-8H,1-3,5-6,9-10H2,(H,28,32)(H2,27,29,30)
PDB
MMDB

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Article
PubMed
38n/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