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BDBM50272383 (2S,3R,4R,5R,6R)-2-(3-(4-(3-((2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-2-ylthio)prop-1-ynyl)phenyl)prop-2-ynylthio)-3-hydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-4-yl acetate::CHEMBL444523

SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)SCC#Cc1ccc(cc1)C#CCS[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

InChI Key: InChIKey=RRNMMLATPGLHTL-TTWBQDMCSA-N

Data: 2 IC50

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 2 hits for monomerid = 50272383   
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-1


(Homo sapiens (human))
BDBM50272383
PNG
((2S,3R,4R,5R,6R)-2-(3-(4-(3-((2R,3S,4S,5R,6S)-3,4-...)
Show SMILES CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)SCC#Cc1ccc(cc1)C#CCS[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C38H52O21S2/c1-16(43)53-34-31(52)38(57-22(15-42)33(34)59-36-29(50)26(47)24(45)20(13-40)55-36)61-11-3-5-18-8-6-17(7-9-18)4-2-10-60-37-30(51)27(48)32(21(14-41)56-37)58-35-28(49)25(46)23(44)19(12-39)54-35/h6-9,19-42,44-52H,10-15H2,1H3/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29+,30-,31+,32-,33+,34+,35+,36-,37+,38-/m0/s1
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.00E+5n/an/an/an/an/an/a



Universit£ du Qu£bec£ Montr£al

Curated by ChEMBL


Assay Description
Inhibition of recombinant galectin 1 in human O type red blood cells by hemagglutination assay


Bioorg Med Chem 16: 7811-23 (2008)


Article DOI: 10.1016/j.bmc.2008.06.044
BindingDB Entry DOI: 10.7270/Q2HQ40TS
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))
BDBM50272383
PNG
((2S,3R,4R,5R,6R)-2-(3-(4-(3-((2R,3S,4S,5R,6S)-3,4-...)
Show SMILES CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)SCC#Cc1ccc(cc1)C#CCS[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C38H52O21S2/c1-16(43)53-34-31(52)38(57-22(15-42)33(34)59-36-29(50)26(47)24(45)20(13-40)55-36)61-11-3-5-18-8-6-17(7-9-18)4-2-10-60-37-30(51)27(48)32(21(14-41)56-37)58-35-28(49)25(46)23(44)19(12-39)54-35/h6-9,19-42,44-52H,10-15H2,1H3/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29+,30-,31+,32-,33+,34+,35+,36-,37+,38-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.00E+5n/an/an/an/an/an/a



Universit£ du Qu£bec£ Montr£al

Curated by ChEMBL


Assay Description
Inhibition of recombinant galectin 3 in human O type red blood cells by hemagglutination assay


Bioorg Med Chem 16: 7811-23 (2008)


Article DOI: 10.1016/j.bmc.2008.06.044
BindingDB Entry DOI: 10.7270/Q2HQ40TS
More data for this
Ligand-Target Pair