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BDBM50003886 CHEMBL3235337

SMILES: COCCNc1cc(ccc1C(N)=O)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O

InChI Key: InChIKey=JSZMVEDRZLWINJ-UHFFFAOYSA-N

Data: 4 KI  1 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 5 hits for monomerid = 50003886   
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
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003886
PNG
(CHEMBL3235337)
Show SMILES COCCNc1cc(ccc1C(N)=O)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C24H32N4O3/c1-24(2)12-19-22(21(29)13-24)17-7-9-27(3)14-20(17)28(19)15-5-6-16(23(25)30)18(11-15)26-8-10-31-4/h5-6,11,26H,7-10,12-14H2,1-4H3,(H2,25,30)
PDB
MMDB

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PC sid
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60n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003886
PNG
(CHEMBL3235337)
Show SMILES COCCNc1cc(ccc1C(N)=O)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C24H32N4O3/c1-24(2)12-19-22(21(29)13-24)17-7-9-27(3)14-20(17)28(19)15-5-6-16(23(25)30)18(11-15)26-8-10-31-4/h5-6,11,26H,7-10,12-14H2,1-4H3,(H2,25,30)
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62n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50003886
PNG
(CHEMBL3235337)
Show SMILES COCCNc1cc(ccc1C(N)=O)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C24H32N4O3/c1-24(2)12-19-22(21(29)13-24)17-7-9-27(3)14-20(17)28(19)15-5-6-16(23(25)30)18(11-15)26-8-10-31-4/h5-6,11,26H,7-10,12-14H2,1-4H3,(H2,25,30)
PDB

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8.80E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM50003886
PNG
(CHEMBL3235337)
Show SMILES COCCNc1cc(ccc1C(N)=O)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C24H32N4O3/c1-24(2)12-19-22(21(29)13-24)17-7-9-27(3)14-20(17)28(19)15-5-6-16(23(25)30)18(11-15)26-8-10-31-4/h5-6,11,26H,7-10,12-14H2,1-4H3,(H2,25,30)
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>1.00E+4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003886
PNG
(CHEMBL3235337)
Show SMILES COCCNc1cc(ccc1C(N)=O)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C24H32N4O3/c1-24(2)12-19-22(21(29)13-24)17-7-9-27(3)14-20(17)28(19)15-5-6-16(23(25)30)18(11-15)26-8-10-31-4/h5-6,11,26H,7-10,12-14H2,1-4H3,(H2,25,30)
PDB
MMDB

Reactome pathway
KEGG

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PC sid
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n/an/a 720n/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair