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BDBM50215368 CHEMBL3215455

SMILES: CCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O

InChI Key: InChIKey=SAWBEVFZBVFCHX-HLIYZBRVSA-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 = 50215368   
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
Selectin


(Homo sapiens (Human))
BDBM50215368
PNG
(CHEMBL3215455)
Show SMILES CCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O
Show InChI InChI=1S/C33H56N2O23/c1-5-51-29-18(35-12(4)40)27(56-30-23(47)22(46)19(43)10(2)52-30)25(16(9-38)54-29)55-31-24(48)28(21(45)15(8-37)53-31)58-33(32(49)50)6-13(41)17(34-11(3)39)26(57-33)20(44)14(42)7-36/h10,13-31,36-38,41-48H,5-9H2,1-4H3,(H,34,39)(H,35,40)(H,49,50)/t10-,13+,14+,15-,16-,17+,18-,19+,20+,21-,22-,23-,24-,25+,26+,27+,28-,29+,30-,31-,33-/m0/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
Tested in vitro to inhibit cell adhesion of HL-60 cells to recombinant human soluble Selectin E


Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4S3D
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50215368
PNG
(CHEMBL3215455)
Show SMILES CCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O
Show InChI InChI=1S/C33H56N2O23/c1-5-51-29-18(35-12(4)40)27(56-30-23(47)22(46)19(43)10(2)52-30)25(16(9-38)54-29)55-31-24(48)28(21(45)15(8-37)53-31)58-33(32(49)50)6-13(41)17(34-11(3)39)26(57-33)20(44)14(42)7-36/h10,13-31,36-38,41-48H,5-9H2,1-4H3,(H,34,39)(H,35,40)(H,49,50)/t10-,13+,14+,15-,16-,17+,18-,19+,20+,21-,22-,23-,24-,25+,26+,27+,28-,29+,30-,31-,33-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a 1.50E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against adhesion of HL-60(human promyclocytic leukemia cells) to recombinant human soluble E-selec...


Bioorg Med Chem Lett 7: 989-992 (1997)


Article DOI: 10.1016/S0960-894X(97)00156-X
BindingDB Entry DOI: 10.7270/Q2H995Q8
More data for this
Ligand-Target Pair