Reaction Details Report a problem with these data
Target
Beta-galactosidase
Ligand
BDBM48104
Substrate
n/a
Meas. Tech.
HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase
EC50
11500±n/a nM
Citation
 PubChem, PC HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase PubChem Bioassay (2009)[AID] 
Target
Name:
Beta-galactosidase
Synonyms:
BGAL_ECOLX | Beta-gal | Lactase | lacZ
Type:
PROTEIN
Mol. Mass.:
116943.87
Organism:
Escherichia coli
Description:
ChEMBL_215882
Residue:
1029
Sequence:
MTMITPSFPGNSLAVVLQRRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQLRSLNGEWRFAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYTNVTYPITVNPPFVPTENPTGCYSLTFNVDESWLQEGQTRIIFDGVNSAFHLWCNGRWVGYGQDSRLPSEFDLSAFLRAGENRLAVMVLRWSDGSYLEDQDMWRMSGIFRDVSLLHKPTTQISDFHVATRFNDDFSRAVLEAEVQMCGELRDYLRVTVSLWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPKLWSAEIPNLYRAVVELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLLIRGVNRHEHHPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTLCDRYGLYVVDEANIETHGMVPMNRLTDDPRWLPAMSERVTRMVQRDRNHPSVIIWSLGNESGHGANHDALYRWIKSVDPSRPVQYEGGGADTTATDIICPMYARVDEDQPFPAVPKWSIKKWLSLPGETRPLILCEYAHAMGNSLGGFAKYWQAFRQYPRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDRQFCMNGLVFADRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNELLHWMVALDGKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVVQPNATAWSEAGHISAWQQWRLAENLSVTLPAASHAIPHLTTSEMDFCIELGNKRWQFNRQSGFLSQMWIGDKKQLLTPLRDQFTRAPLDNDIGVSEATRIDPNAWVERWKAAGHYQAEAALLQCTADTLADAVLITTAHAWQHQGKTLFISRKTYRIDGSGQMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLGLGPQENYPDRLTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQWRGDFQFNISRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSPSVSAEFQLSAGRYHYQLVWCQK
  
Inhibitor
Name:
BDBM48104
Synonyms:
3-(1-benzyl-2,6-diketo-7H-purin-3-yl)-4-methyl-benzoic acid methyl ester | 3-[2,6-dioxo-1-(phenylmethyl)-7H-purin-3-yl]-4-methylbenzoic acid methyl ester | MLS001182025 | SMR000567776 | cid_2823215 | methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoate | methyl 3-[2,6-bis(oxidanylidene)-1-(phenylmethyl)-7H-purin-3-yl]-4-methyl-benzoate
Type:
Small organic molecule
Emp. Form.:
C21H18N4O4
Mol. Mass.:
390.392
SMILES:
COC(=O)c1ccc(C)c(c1)-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O |(3.08,7.32,;4.41,6.55,;4.41,5.01,;3.08,4.24,;5.75,4.24,;7.08,5.01,;8.41,4.24,;8.41,2.7,;9.75,1.93,;7.08,1.93,;5.75,2.7,;7.08,.39,;8.41,-.39,;9.87,.08,;10.77,-1.16,;9.87,-2.39,;8.41,-1.93,;7.08,-2.7,;7.08,-4.24,;5.75,-1.93,;4.41,-2.7,;4.41,-4.24,;3.08,-5.01,;3.08,-6.55,;4.41,-7.32,;5.75,-6.55,;5.75,-5.01,;5.75,-.39,;4.41,.39,)|
Structure:
Search PDB for entries with ligand similarity: