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BDBM50343376 2-Amino-4-[2,4-dichloro-6-(3-hydroxypropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid Cyclobutylamide::CHEMBL1774914

SMILES: Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCO)C(=O)NC1CCC1

InChI Key: InChIKey=AMTCPQOFUHDNGP-UHFFFAOYSA-N

Data: 1 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50343376   
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))
BDBM50343376
PNG
(2-Amino-4-[2,4-dichloro-6-(3-hydroxypropoxy)phenyl...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCO)C(=O)NC1CCC1 |(-10.77,-50.11,;-9.43,-49.35,;-9.42,-47.8,;-8.1,-47.03,;-7.78,-45.53,;-6.26,-45.36,;-5.63,-46.76,;-6.76,-47.79,;-6.76,-49.35,;-8.09,-50.12,;-5.43,-50.11,;-5.43,-51.65,;-6.76,-52.42,;-4.1,-52.42,;-2.76,-51.65,;-1.43,-52.42,;-2.77,-50.1,;-4.1,-49.34,;-4.11,-47.8,;-2.78,-47.02,;-1.44,-47.79,;-.11,-47.01,;1.22,-47.78,;-5.49,-44.02,;-6.27,-42.69,;-3.95,-44.02,;-3.19,-42.68,;-1.71,-42.28,;-2.11,-40.79,;-3.6,-41.2,)|
Show InChI InChI=1S/C20H23Cl2N5O3/c21-11-7-14(22)17(16(8-11)30-6-2-5-28)18-13-9-27(10-15(13)25-19(23)26-18)20(29)24-12-3-1-4-12/h7-8,12,28H,1-6,9-10H2,(H,24,29)(H2,23,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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Article
PubMed
190n/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