BindingDB logo
myBDB logout

PDB code 3WF4

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits 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 (β-Gal)(R201C)

  (652/654 > 99%)
(Homo sapiens (Human))
BDBM228802
PNG
(5N,6S-(N'-butyliminomethylidene)-6-thio-1-deox...)
Show SMILES CCCC\N=C1/SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)CN12
Show InChI InChI=1S/C11H20N2O3S/c1-2-3-4-12-11-13-5-8(14)10(16)9(15)7(13)6-17-11/h7-10,14-16H,2-6H2,1H3/b12-11-/t7-,8+,9+,10-/m1/s1
PDB

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
5.33E+4 -25.4n/an/an/an/an/a4.537



The University of Tokyo



Assay Description
β-Gal activity was measured by using 4-methylumbelliferyll-β-D-galactopyranoside in buffer B (0.15 M sodium citrate, pH 4.5, and 0.2 M NaCl...


J Biol Chem 289: 14560-8 (2014)


Article DOI: 10.1074/jbc.M113.529529
BindingDB Entry DOI: 10.7270/Q2WH2NW4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
beta-Galactosidase (β-Gal)

  (653/654 > 99%)
(Homo sapiens (Human))
BDBM228802
PNG
(5N,6S-(N'-butyliminomethylidene)-6-thio-1-deox...)
Show SMILES CCCC\N=C1/SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)CN12
Show InChI InChI=1S/C11H20N2O3S/c1-2-3-4-12-11-13-5-8(14)10(16)9(15)7(13)6-17-11/h7-10,14-16H,2-6H2,1H3/b12-11-/t7-,8+,9+,10-/m1/s1
PDB

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
6.83E+4 -24.7n/an/an/an/an/a4.537



The University of Tokyo



Assay Description
β-Gal activity was measured by using 4-methylumbelliferyll-β-D-galactopyranoside in buffer B (0.15 M sodium citrate, pH 4.5, and 0.2 M NaCl...


J Biol Chem 289: 14560-8 (2014)


Article DOI: 10.1074/jbc.M113.529529
BindingDB Entry DOI: 10.7270/Q2WH2NW4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
beta-Galactosidase (β-Gal)(I51T)

  (654/654 = 100%)
(Homo sapiens (Human))
BDBM228802
PNG
(5N,6S-(N'-butyliminomethylidene)-6-thio-1-deox...)
Show SMILES CCCC\N=C1/SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)CN12
Show InChI InChI=1S/C11H20N2O3S/c1-2-3-4-12-11-13-5-8(14)10(16)9(15)7(13)6-17-11/h7-10,14-16H,2-6H2,1H3/b12-11-/t7-,8+,9+,10-/m1/s1
PDB

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
6.88E+4 -24.7n/an/an/an/an/a4.537



The University of Tokyo



Assay Description
β-Gal activity was measured by using 4-methylumbelliferyll-β-D-galactopyranoside in buffer B (0.15 M sodium citrate, pH 4.5, and 0.2 M NaCl...


J Biol Chem 289: 14560-8 (2014)


Article DOI: 10.1074/jbc.M113.529529
BindingDB Entry DOI: 10.7270/Q2WH2NW4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output