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BDBM50422189 CHEMBL2303775

SMILES: CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCSCCCN([C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](OCC(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]1O)C(C)=O

InChI Key: InChIKey=ICMMNBBJDDHDJD-ICAOKRACSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50422189   
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
P-selectin/P-selectin glycoprotein ligand 1


(Homo sapiens (Human))		BDBM50422189
PNG
(CHEMBL2303775)
Show SMILES CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCSCCCN([C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](OCC(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]1O)C(C)=O |r|
Show InChI InChI=1S/C52H88N2O18S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-39(58)53-28-31-73-30-26-29-54(36(3)57)50-45(65)49(72-51-44(64)43(63)41(61)35(2)68-51)47(38(33-56)69-50)71-52-46(66)48(67-34-40(59)60)42(62)37(32-55)70-52/h35,37-38,41-52,55-56,61-66H,4-14,19-34H2,1-3H3,(H,53,58)(H,59,60)/t35-,37-,38-,41+,42-,43-,44-,45-,46-,47+,48-,49+,50+,51-,52-/m0/s1
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Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Lawrence Berkeley National Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Selectin P IgG chimera binding to HL-60 cells, by binding to Selectin P

J Med Chem 39: 1018-20 (1996)


Article DOI: 10.1021/jm950914+
BindingDB Entry DOI: 10.7270/Q2JW8D0J
More data for this
Ligand-Target Pair