BindingDB logo
myBDB logout

BDBM50182712 4-(4-(4-(4-(methylsulfonyl)benzyl)piperazin-1-yl)-1H-pyrazol-3-yl)-6-chlorobenzene-1,3-diol::4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL::4-chloro-6-(4-(4-(4-(methylsulfonyl)benzyl)piperazin-1-yl)-1H-pyrazol-3-yl)benzene-1,3-diol::CHEMBL208239

SMILES: CS(=O)(=O)c1ccc(CN2CCN(CC2)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1

InChI Key: InChIKey=BDFJIEMVNDLSTB-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50182712   
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))
BDBM50182712
PNG
(4-(4-(4-(4-(methylsulfonyl)benzyl)piperazin-1-yl)-...)
Show SMILES CS(=O)(=O)c1ccc(CN2CCN(CC2)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 740n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50182712
PNG
(4-(4-(4-(4-(methylsulfonyl)benzyl)piperazin-1-yl)-...)
Show SMILES CS(=O)(=O)c1ccc(CN2CCN(CC2)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 740n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 by fluorescence polarization assay


Bioorg Med Chem 17: 2225-35 (2009)


Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182712
PNG
(4-(4-(4-(4-(methylsulfonyl)benzyl)piperazin-1-yl)-...)
Show SMILES CS(=O)(=O)c1ccc(CN2CCN(CC2)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 ATPase activity


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair