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BDBM80794 5-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-N-[4-(4-morpholinylsulfonyl)phenyl]-6H-1,3,4-thiadiazin-2-amine::5-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-6H-1,3,4-thiadiazin-2-amine::5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-6H-1,3,4-thiadiazin-2-amine::MLS001002759::SMR000370725::[5-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-6H-1,3,4-thiadiazin-2-yl]-(4-morpholinosulfonylphenyl)amine::cid_3579984

SMILES: COCCn1c(C)cc(c1C)C1=NN=C(Nc2ccc(cc2)S(=O)(=O)N2CCOCC2)SC1

InChI Key: InChIKey=BOCXAQMOJAWFRQ-UHFFFAOYSA-N

Data: 2 EC50

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 2 hits for monomerid = 80794   
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
Hexokinase type I


(Homo sapiens)
BDBM80794
PNG
(5-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-N-[...)
Show SMILES COCCn1c(C)cc(c1C)C1=NN=C(Nc2ccc(cc2)S(=O)(=O)N2CCOCC2)SC1
Show InChI InChI=1S/C22H29N5O4S2/c1-16-14-20(17(2)27(16)10-11-30-3)21-15-32-22(25-24-21)23-18-4-6-19(7-5-18)33(28,29)26-8-12-31-13-9-26/h4-7,14H,8-13,15H2,1-3H3,(H,23,25)
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 3.45E+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)
BDBM80794
PNG
(5-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-N-[...)
Show SMILES COCCn1c(C)cc(c1C)C1=NN=C(Nc2ccc(cc2)S(=O)(=O)N2CCOCC2)SC1
Show InChI InChI=1S/C22H29N5O4S2/c1-16-14-20(17(2)27(16)10-11-30-3)21-15-32-22(25-24-21)23-18-4-6-19(7-5-18)33(28,29)26-8-12-31-13-9-26/h4-7,14H,8-13,15H2,1-3H3,(H,23,25)
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 3.44E+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