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BDBM50003898 CHEMBL3235348

SMILES: CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc2c(CCCNC2=O)c1

InChI Key: InChIKey=RAINWXVSHGFULP-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 = 50003898   
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
Endoplasmin


(Homo sapiens (Human))
BDBM50003898
PNG
(CHEMBL3235348)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc2c(CCCNC2=O)c1
Show InChI InChI=1S/C24H29N3O2/c1-24(2)12-19-22(21(28)13-24)18-8-10-26(3)14-20(18)27(19)16-6-7-17-15(11-16)5-4-9-25-23(17)29/h6-7,11H,4-5,8-10,12-14H2,1-3H3,(H,25,29)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50003898
PNG
(CHEMBL3235348)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc2c(CCCNC2=O)c1
Show InChI InChI=1S/C24H29N3O2/c1-24(2)12-19-22(21(28)13-24)18-8-10-26(3)14-20(18)27(19)16-6-7-17-15(11-16)5-4-9-25-23(17)29/h6-7,11H,4-5,8-10,12-14H2,1-3H3,(H,25,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

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))
BDBM50003898
PNG
(CHEMBL3235348)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc2c(CCCNC2=O)c1
Show InChI InChI=1S/C24H29N3O2/c1-24(2)12-19-22(21(28)13-24)18-8-10-26(3)14-20(18)27(19)16-6-7-17-15(11-16)5-4-9-25-23(17)29/h6-7,11H,4-5,8-10,12-14H2,1-3H3,(H,25,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
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DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

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))
BDBM50003898
PNG
(CHEMBL3235348)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc2c(CCCNC2=O)c1
Show InChI InChI=1S/C24H29N3O2/c1-24(2)12-19-22(21(28)13-24)18-8-10-26(3)14-20(18)27(19)16-6-7-17-15(11-16)5-4-9-25-23(17)29/h6-7,11H,4-5,8-10,12-14H2,1-3H3,(H,25,29)
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50003898
PNG
(CHEMBL3235348)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc2c(CCCNC2=O)c1
Show InChI InChI=1S/C24H29N3O2/c1-24(2)12-19-22(21(28)13-24)18-8-10-26(3)14-20(18)27(19)16-6-7-17-15(11-16)5-4-9-25-23(17)29/h6-7,11H,4-5,8-10,12-14H2,1-3H3,(H,25,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

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