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Compile Data Set for Download or QSAR

Found 7 hits of ki for UniProtKB: P00722   
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
beta-Galactosidase (β-gal)


(Escherichia coli (Enterobacteria))
BDBM50182795
PNG
(5-(dimethylamino)-N-(6-((2R,3S,4R,5S)-3,4,5-trihyd...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
Show InChI InChI=1S/C24H37N3O6S/c1-26(2)19-11-7-10-18-17(19)9-8-12-22(18)34(32,33)25-13-5-3-4-6-14-27-15-21(29)24(31)23(30)20(27)16-28/h7-12,20-21,23-25,28-31H,3-6,13-16H2,1-2H3/t20-,21+,23+,24-/m1/s1
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220n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-galactosidase assessed as inhibition of nitrophenolate release by spectrophotometry


Bioorg Med Chem Lett 21: 6872-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.012
BindingDB Entry DOI: 10.7270/Q24B31RQ
More data for this
Ligand-Target Pair
beta-Galactosidase (β-gal)


(Escherichia coli (Enterobacteria))
BDBM50356096
PNG
(CHEMBL1911831)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCNC(=O)CCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
Show InChI InChI=1S/C30H48N4O7S/c1-33(2)24-14-10-13-23-22(24)12-11-15-27(23)42(40,41)32-18-8-4-3-7-17-31-28(37)16-6-5-9-19-34-20-26(36)30(39)29(38)25(34)21-35/h10-15,25-26,29-30,32,35-36,38-39H,3-9,16-21H2,1-2H3,(H,31,37)/t25-,26+,29+,30-/m1/s1
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270n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-galactosidase assessed as inhibition of nitrophenolate release by spectrophotometry


Bioorg Med Chem Lett 21: 6872-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.012
BindingDB Entry DOI: 10.7270/Q24B31RQ
More data for this
Ligand-Target Pair
beta-Galactosidase (β-gal)


(Escherichia coli (Enterobacteria))
BDBM192767
PNG
(β-gal inhibitor, 13)
Show SMILES OC[C@H]1O[C@@H](SCCOC(=O)c2ccc(cc2C(c2ccccc2)c2ccccc2)C(=O)NCCOCCOCCOCCNC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C51H56N2O13S/c54-33-42-45(56)46(57)47(58)51(66-42)67-31-30-65-50(61)40-21-20-39(32-41(40)43(34-10-4-1-5-11-34)35-12-6-2-7-13-35)49(60)53-23-25-63-27-29-64-28-26-62-24-22-52-48(59)38-18-16-37(17-19-38)44(55)36-14-8-3-9-15-36/h1-21,32,42-43,45-47,51,54,56-58H,22-31,33H2,(H,52,59)(H,53,60)/t42-,45+,46+,47-,51+/m1/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Fairfield University



Assay Description
Enzymatic activity of beta-galactosidase from Escherichia coli (1.2 x 10^-10 M) was measured using the colorimetric substrate ortho-nitrophenyl-b-g...


Chembiochem 17: 1602-5 (2016)


Article DOI: 10.1002/cbic.201600267
BindingDB Entry DOI: 10.7270/Q2Q23Z2F
More data for this
Ligand-Target Pair
beta-Galactosidase (β-gal)


(Escherichia coli (Enterobacteria))
BDBM192768
PNG
(β-gal inhibitor, 14)
Show SMILES OC[C@H]1O[C@@H](SCCOCCOC(=O)c2ccc(cc2C(c2ccccc2)c2ccccc2)C(=O)NCCOCCOCCOCCNC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C53H60N2O14S/c56-35-44-47(58)48(59)49(60)53(69-44)70-33-32-67-30-31-68-52(63)42-21-20-41(34-43(42)45(36-10-4-1-5-11-36)37-12-6-2-7-13-37)51(62)55-23-25-65-27-29-66-28-26-64-24-22-54-50(61)40-18-16-39(17-19-40)46(57)38-14-8-3-9-15-38/h1-21,34,44-45,47-49,53,56,58-60H,22-33,35H2,(H,54,61)(H,55,62)/t44-,47+,48+,49-,53+/m1/s1
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3.90E+3n/an/an/an/an/an/an/an/a



Fairfield University



Assay Description
Enzymatic activity of beta-galactosidase from Escherichia coli (1.2 x 10^-10 M) was measured using the colorimetric substrate ortho-nitrophenyl-b-g...


Chembiochem 17: 1602-5 (2016)


Article DOI: 10.1002/cbic.201600267
BindingDB Entry DOI: 10.7270/Q2Q23Z2F
More data for this
Ligand-Target Pair
beta-Galactosidase (β-gal)


(Escherichia coli (Enterobacteria))
BDBM50375511
PNG
(CHEMBL406973)
Show SMILES OC[C@@H]1NC[C@H](O)[C@H]1O
Show InChI InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m0/s1
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PubMed
4.30E+3n/an/an/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-galactosidase using o-nitrophenyl beta-D-galactopyranoside after 10 to 30 mins by spectrophotometric method


Eur J Med Chem 121: 880-891 (2016)


Article DOI: 10.1016/j.ejmech.2015.08.038
BindingDB Entry DOI: 10.7270/Q2FT8P07
More data for this
Ligand-Target Pair
beta-Galactosidase (β-gal)


(Escherichia coli (Enterobacteria))
BDBM192769
PNG
(β-gal inhibitor, 15)
Show SMILES OC[C@H]1O[C@@H](SCCOCCOCCOCCOC(=O)c2ccc(cc2C(c2ccccc2)c2ccccc2)C(=O)NCCOCCOCCOCCNC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C57H68N2O16S/c60-39-48-51(62)52(63)53(64)57(75-48)76-37-36-73-33-32-71-30-31-72-34-35-74-56(67)46-21-20-45(38-47(46)49(40-10-4-1-5-11-40)41-12-6-2-7-13-41)55(66)59-23-25-69-27-29-70-28-26-68-24-22-58-54(65)44-18-16-43(17-19-44)50(61)42-14-8-3-9-15-42/h1-21,38,48-49,51-53,57,60,62-64H,22-37,39H2,(H,58,65)(H,59,66)/t48-,51+,52+,53-,57+/m1/s1
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5.90E+3n/an/an/an/an/an/an/an/a



Fairfield University



Assay Description
Enzymatic activity of beta-galactosidase from Escherichia coli (1.2 x 10^-10 M) was measured using the colorimetric substrate ortho-nitrophenyl-b-g...


Chembiochem 17: 1602-5 (2016)


Article DOI: 10.1002/cbic.201600267
BindingDB Entry DOI: 10.7270/Q2Q23Z2F
More data for this
Ligand-Target Pair
beta-Galactosidase (β-gal)


(Escherichia coli (Enterobacteria))
BDBM192770
PNG
(IPTG)
Show SMILES CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1
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7.60E+4n/an/an/an/an/an/an/an/a



Fairfield University



Assay Description
Enzymatic activity of beta-galactosidase from Escherichia coli (1.2 x 10^-10 M) was measured using the colorimetric substrate ortho-nitrophenyl-b-g...


Chembiochem 17: 1602-5 (2016)


Article DOI: 10.1002/cbic.201600267
BindingDB Entry DOI: 10.7270/Q2Q23Z2F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)