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BDBM50243731 (2R,3S,4S,5S,6R)-3-acetoxy-5-hydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydro-2H-pyran-4-yl 4-methylbenzoate::CHEMBL471376

SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O

InChI Key: InChIKey=IYJMKTZAMJWCQH-JLHDYFKBSA-N

Data: 3 Kd

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50243731   
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
Galectin-3


(Homo sapiens (Human))
BDBM50243731
PNG
((2R,3S,4S,5S,6R)-3-acetoxy-5-hydroxy-6-(hydroxymet...)
Show SMILES CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O
Show InChI InChI=1S/C17H22O8/c1-9-4-6-11(7-5-9)16(21)25-14-13(20)12(8-18)24-17(22-3)15(14)23-10(2)19/h4-7,12-15,17-18,20H,8H2,1-3H3/t12-,13+,14+,15+,17-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 5.50E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin3 by fluorescence polarization assay


Bioorg Med Chem Lett 18: 3691-4 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Galectin-2


(Homo sapiens)
BDBM50243731
PNG
((2R,3S,4S,5S,6R)-3-acetoxy-5-hydroxy-6-(hydroxymet...)
Show SMILES CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O
Show InChI InChI=1S/C17H22O8/c1-9-4-6-11(7-5-9)16(21)25-14-13(20)12(8-18)24-17(22-3)15(14)23-10(2)19/h4-7,12-15,17-18,20H,8H2,1-3H3/t12-,13+,14+,15+,17-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a>4.00E+6n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin2 by fluorescence polarization assay


Bioorg Med Chem Lett 18: 3691-4 (2008)

More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (human))
BDBM50243731
PNG
((2R,3S,4S,5S,6R)-3-acetoxy-5-hydroxy-6-(hydroxymet...)
Show SMILES CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O
Show InChI InChI=1S/C17H22O8/c1-9-4-6-11(7-5-9)16(21)25-14-13(20)12(8-18)24-17(22-3)15(14)23-10(2)19/h4-7,12-15,17-18,20H,8H2,1-3H3/t12-,13+,14+,15+,17-/m1/s1
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a>4.00E+6n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin1 by fluorescence polarization assay


Bioorg Med Chem Lett 18: 3691-4 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)