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BDBM50097902 CHEMBL3589957

SMILES: CC(C)(CC(F)(F)F)NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1

InChI Key: InChIKey=UIYHEBUHAHIXGD-UHFFFAOYSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50097902   
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 90 (Hsp90)


(Homo sapiens (Human))
BDBM50097902
PNG
(CHEMBL3589957)
Show SMILES CC(C)(CC(F)(F)F)NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1 |(5.89,.33,;6.49,1.4,;7.12,.35,;7.24,2.75,;8.78,2.77,;9.39,3.84,;10.02,2.79,;9.41,1.71,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;-1.02,-3.09,;.31,-3.87,;1.37,-3.26,;.3,-5.41,;-1.04,-6.17,;-1.04,-7.41,;-2.37,-5.4,;-2.36,-3.86,;-3.69,-3.09,;-5.03,-3.85,;-6.36,-3.08,;-7.7,-3.85,;-9.09,-3.21,;-10.12,-4.35,;-9.35,-5.69,;-7.84,-5.37,)|
Show InChI InChI=1S/C23H24Cl2F3N7O2/c1-22(2,12-23(26,27)28)33-21(36)34-10-14-16(11-34)31-20(29)32-19(14)18-15(25)8-13(24)9-17(18)37-7-6-35-5-3-4-30-35/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,33,36)(H2,29,31,32)
PDB

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PC cid
PC sid
UniChem
Article
PubMed
9.70n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HSP90 by scintillation proximity competition binding assay


J Med Chem 58: 5691-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00201
More data for this
Ligand-Target Pair