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BDBM50485861 CHLORODERIVATIVE::chloroderivative

SMILES: Nc1ncnc2n(CCc3ccccc3Cl)c(Sc3cc4OCOc4cc3Br)nc12

InChI Key: InChIKey=USVZHTBPMMSRHY-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50485861   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50485861
PNG
(CHLORODERIVATIVE | chloroderivative)
Show SMILES Nc1ncnc2n(CCc3ccccc3Cl)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C20H15BrClN5O2S/c21-12-7-14-15(29-10-28-14)8-16(12)30-20-26-17-18(23)24-9-25-19(17)27(20)6-5-11-3-1-2-4-13(11)22/h1-4,7-9H,5-6,10H2,(H2,23,24,25)
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PC cid
PC sid
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n/an/a 50n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of human HSP90 in HCT116 cells expressing Her2 gene assessed as degradation of Her2 after 4 hrs by luciferase reporter gene assay


J Med Chem 55: 7480-501 (2012)


Article DOI: 10.1021/jm3004619
BindingDB Entry DOI: 10.7270/Q2CC13JM
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50485861
PNG
(CHLORODERIVATIVE | chloroderivative)
Show SMILES Nc1ncnc2n(CCc3ccccc3Cl)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C20H15BrClN5O2S/c21-12-7-14-15(29-10-28-14)8-16(12)30-20-26-17-18(23)24-9-25-19(17)27(20)6-5-11-3-1-2-4-13(11)22/h1-4,7-9H,5-6,10H2,(H2,23,24,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of human HSP90 using BODIPY labelled geldanamycin as substrate by fluorescence polarization assay


J Med Chem 55: 7480-501 (2012)


Article DOI: 10.1021/jm3004619
BindingDB Entry DOI: 10.7270/Q2CC13JM
More data for this
Ligand-Target Pair