BindingDB logo
myBDB logout

3 similar compounds to monomer 80781

Compile data set for download or QSAR
Wt: 390.8
BDBM63252
Purchase
Wt: 400.4
BDBM80785
Purchase
Wt: 386.4
BDBM80788

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 63252,80785,80788   
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
Hsf1 protein


(Mus musculus)
BDBM63252
PNG
((5E)-5-[2-(3-chloroanilino)-4H-1,3,4-thiadiazin-5-...)
Show SMILES CCOC(=O)c1c(C)[nH]c(c1C)C1=NN=C(Nc2cccc(Cl)c2)SC1
Show InChI InChI=1S/C18H19ClN4O2S/c1-4-25-17(24)15-10(2)16(20-11(15)3)14-9-26-18(23-22-14)21-13-7-5-6-12(19)8-13/h5-8,20H,4,9H2,1-3H3,(H,21,23)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 2.53E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Modified NIH3T3, transformed to express firefly...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MW2FKX
More data for this
Ligand-Target Pair
putative hexokinase HKDC1


(Homo sapiens (Human))
BDBM80785
PNG
((5E)-2,4-dimethyl-5-[2-(p-phenetidino)-4H-1,3,4-th...)
Show SMILES CCOC(=O)c1c(C)[nH]c(c1C)C1=NN=C(Nc2ccc(OCC)cc2)SC1
Show InChI InChI=1S/C20H24N4O3S/c1-5-26-15-9-7-14(8-10-15)22-20-24-23-16(11-28-20)18-12(3)17(13(4)21-18)19(25)27-6-2/h7-10,21H,5-6,11H2,1-4H3,(H,22,24)
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.94E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens (Human))
BDBM80788
PNG
((5E)-2,4-dimethyl-5-[2-(o-anisidino)-4H-1,3,4-thia...)
Show SMILES CCOC(=O)c1c(C)[nH]c(c1C)C1=NN=C(Nc2ccccc2OC)SC1
Show InChI InChI=1S/C19H22N4O3S/c1-5-26-18(24)16-11(2)17(20-12(16)3)14-10-27-19(23-22-14)21-13-8-6-7-9-15(13)25-4/h6-9,20H,5,10H2,1-4H3,(H,21,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.53E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2765CSM
More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens (Human))
BDBM80785
PNG
((5E)-2,4-dimethyl-5-[2-(p-phenetidino)-4H-1,3,4-th...)
Show SMILES CCOC(=O)c1c(C)[nH]c(c1C)C1=NN=C(Nc2ccc(OCC)cc2)SC1
Show InChI InChI=1S/C20H24N4O3S/c1-5-26-15-9-7-14(8-10-15)22-20-24-23-16(11-28-20)18-12(3)17(13(4)21-18)19(25)27-6-2/h7-10,21H,5-6,11H2,1-4H3,(H,22,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 2.11E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2765CSM
More data for this
Ligand-Target Pair
putative hexokinase HKDC1


(Homo sapiens (Human))
BDBM80788
PNG
((5E)-2,4-dimethyl-5-[2-(o-anisidino)-4H-1,3,4-thia...)
Show SMILES CCOC(=O)c1c(C)[nH]c(c1C)C1=NN=C(Nc2ccccc2OC)SC1
Show InChI InChI=1S/C19H22N4O3S/c1-5-26-18(24)16-11(2)17(20-12(16)3)14-10-27-19(23-22-14)21-13-8-6-7-9-15(13)25-4/h6-9,20H,5,10H2,1-4H3,(H,21,23)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.50E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair