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PubMed code 27305312

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-galactosidase


(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 |r|
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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PC sid
UniChem

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Article
PubMed
3.00E+3 -32.1n/an/an/an/an/an/a30



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


(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 |r|
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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UniChem

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Article
PubMed
3.90E+3 -31.4n/an/an/an/an/an/a30



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


(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 |r|
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
PDB

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Article
PubMed
5.90E+3 -30.3n/an/an/an/an/an/a30



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


(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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MCE
KEGG
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
7.60E+4 -23.9n/an/an/an/an/an/a30



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)
* indicates data uncertainty>20%