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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'E-selectin' and Ligand = 'BDBM50168307'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
E-selectin


(Homo sapiens (Human))		BDBM50168307
PNG
(3-Methyl-2-[((3R,5R)-1,3,5-trihydroxy-4-(S)-hydrox...)
Show SMILES CCC(C)[C@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1)C(O)=O |wU:8.8,13.13,15.15,wD:8.7,4.4,11.11,(-2.14,2.27,;-.81,3.04,;.52,2.27,;1.85,3.04,;.52,.74,;1.85,-.03,;3.17,.74,;3.17,2.27,;4.52,-.03,;5.85,.74,;3.19,-.8,;3.19,-2.35,;1.85,-3.13,;4.52,-3.12,;4.52,-4.66,;5.85,-2.35,;7.19,-3.13,;5.85,-.8,;-.81,-.03,;-2.14,.74,;-.81,-1.58,)|
Show InChI InChI=1S/C13H23NO7/c1-3-6(2)9(11(18)19)14-12(20)13(21)4-7(15)10(17)8(16)5-13/h6-10,15-17,21H,3-5H2,1-2H3,(H,14,20)(H,18,19)/t6?,7-,8-,9+,10-,13+/m1/s1
PDB
MMDB

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Similars
Article
PubMed
n/an/a>5.00E+7n/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibition of HL-60 cell adhesion to recombinant human Selectin E

Bioorg Med Chem Lett 15: 3224-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.004
BindingDB Entry DOI: 10.7270/Q23N22WB
More data for this
Ligand-Target Pair