BindingDB logo
myBDB logout

BDBM80776 2-Acetylamino-5-benzyl-4-methyl-thiophene-3-carboxylic acid methyl ester::2-acetamido-4-methyl-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester::2-acetamido-5-benzyl-4-methyl-thiophene-3-carboxylic acid methyl ester::MLS000556098::SMR000175820::cid_746923::methyl 2-acetamido-4-methyl-5-(phenylmethyl)thiophene-3-carboxylate::methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate

SMILES: COC(=O)c1c(C)c(Cc2ccccc2)sc1NC(C)=O

InChI Key: InChIKey=QSNASKZXAYHZGL-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 = 80776   
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)
BDBM80776
PNG
(2-Acetylamino-5-benzyl-4-methyl-thiophene-3-carbox...)
Show SMILES COC(=O)c1c(C)c(Cc2ccccc2)sc1NC(C)=O
Show InChI InChI=1S/C16H17NO3S/c1-10-13(9-12-7-5-4-6-8-12)21-15(17-11(2)18)14(10)16(19)20-3/h4-8H,9H2,1-3H3,(H,17,18)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

n/an/an/an/a 3.94E+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/Q2765CSM
More data for this
Ligand-Target Pair
putative hexokinase HKDC1


(Homo sapiens)
BDBM80776
PNG
(2-Acetylamino-5-benzyl-4-methyl-thiophene-3-carbox...)
Show SMILES COC(=O)c1c(C)c(Cc2ccccc2)sc1NC(C)=O
Show InChI InChI=1S/C16H17NO3S/c1-10-13(9-12-7-5-4-6-8-12)21-15(17-11(2)18)14(10)16(19)20-3/h4-8H,9H2,1-3H3,(H,17,18)
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

n/an/an/an/a 2.39E+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