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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-lactoglobulin' AND taxid = 9913   
Target
(Institution)
LigandTarget
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-lactoglobulin


(Bos taurus)
BDBM50092056
PNG
((2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclo...)
Show SMILES C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
Show InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
PDB
Article
PubMed
n/an/an/a 36n/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Binding affinity to bovine beta-lactoglobulins by fluorescence spectroscopy


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactoglobulin


(Bos taurus)
BDBM50378566
PNG
(CHEMBL571411)
Show SMILES CC1=C(\C=C\c2ccc(\C=C\C(O)=O)cc2)C(C)(C)CCC1
Show InChI InChI=1S/C20H24O2/c1-15-5-4-14-20(2,3)18(15)12-10-16-6-8-17(9-7-16)11-13-19(21)22/h6-13H,4-5,14H2,1-3H3,(H,21,22)/b12-10+,13-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/an/a 153n/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Binding affinity to bovine beta-lactoglobulins by fluorescence spectroscopy


Citation and Details
More data for this
Ligand-Target Pair