BindingDB logo
myBDB logout

BDBM50087705 CHEMBL3426773

SMILES: Nc1ncn(CCCC#N)c2nc(Sc3cc(ccc3Cl)C(F)(F)F)nc12

InChI Key: InChIKey=FIVMBKGDJDCAJO-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 = 50087705   
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 HSP 90-alpha


(Homo sapiens (Human))
BDBM50087705
PNG
(CHEMBL3426773)
Show SMILES Nc1ncn(CCCC#N)c2nc(Sc3cc(ccc3Cl)C(F)(F)F)nc12
Show InChI InChI=1S/C16H12ClF3N6S/c17-10-4-3-9(16(18,19)20)7-11(10)27-15-24-12-13(22)23-8-26(14(12)25-15)6-2-1-5-21/h3-4,7-8H,1-2,6,22H2
PDB
MMDB

NCI pathway
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+5n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

Curated by ChEMBL


Assay Description
Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
BindingDB Entry DOI: 10.7270/Q2CC12DD
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50087705
PNG
(CHEMBL3426773)
Show SMILES Nc1ncn(CCCC#N)c2nc(Sc3cc(ccc3Cl)C(F)(F)F)nc12
Show InChI InChI=1S/C16H12ClF3N6S/c17-10-4-3-9(16(18,19)20)7-11(10)27-15-24-12-13(22)23-8-26(14(12)25-15)6-2-1-5-21/h3-4,7-8H,1-2,6,22H2
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+5n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

Curated by ChEMBL


Assay Description
Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
BindingDB Entry DOI: 10.7270/Q2CC12DD
More data for this
Ligand-Target Pair
Endoplasmin


(Homo sapiens (Human))
BDBM50087705
PNG
(CHEMBL3426773)
Show SMILES Nc1ncn(CCCC#N)c2nc(Sc3cc(ccc3Cl)C(F)(F)F)nc12
Show InChI InChI=1S/C16H12ClF3N6S/c17-10-4-3-9(16(18,19)20)7-11(10)27-15-24-12-13(22)23-8-26(14(12)25-15)6-2-1-5-21/h3-4,7-8H,1-2,6,22H2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

Curated by ChEMBL


Assay Description
Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
BindingDB Entry DOI: 10.7270/Q2CC12DD
More data for this
Ligand-Target Pair