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BDBM50098171 CHEMBL3215450::CHEMBL368503::Sodium; (R)-3-cyclohexyl-2-{3,5-dihydroxy-2-hydroxymethyl-6-[2-hydroxymethyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-4-yloxy]-tetrahydro-pyran-4-yloxy}-propionate

SMILES: [Na+].C[C@@H]1O[C@@H](O[C@H]2[C@@H](CCO[C@H]2CO)O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C([O-])=O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Key: InChIKey=NRCMTTYCOBZGOX-MLBDCMOBSA-M

Data: 1 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 1 hit for monomerid = 50098171   
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
E-selectin


(Homo sapiens (Human))		BDBM50098171
PNG
(CHEMBL3215450 | Sodium; (R)-3-cyclohexyl-2-{3,5-di...)
Show SMILES [Na+].C[C@@H]1O[C@@H](O[C@H]2[C@@H](CCO[C@H]2CO)O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C([O-])=O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C27H46O15/c1-12-18(30)20(32)21(33)26(38-12)42-23-14(7-8-37-17(23)11-29)40-27-22(34)24(19(31)16(10-28)41-27)39-15(25(35)36)9-13-5-3-2-4-6-13/h12-24,26-34H,2-11H2,1H3,(H,35,36)/p-1/t12?,14?,15-,16?,17?,18?,19?,20?,21?,22?,23?,24?,26?,27?/m0/s1
PDB
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NCI pathway
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KEGG

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PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against E-selectin in a dynamic flow assay.

Bioorg Med Chem Lett 11: 923-5 (2001)


BindingDB Entry DOI: 10.7270/Q2DF6QG2
More data for this
Ligand-Target Pair