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SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[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=LWNMHYZZVCOPKZ-LTFRWKIYSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50288840   
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))		BDBM50288840
PNG
(CHEMBL3215421 | CHEMBL441199 | Sialyl-LewisX Conju...)
Show SMILES C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[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/C50H81N9O28/c1-18(54-45(78)23-8-6-10-59(23)30(69)14-52-28(67)13-53-44(77)22-7-5-9-58(22)29(68)12-51)43(76)57-46-32(56-21(4)64)41(85-47-37(74)36(73)33(70)19(2)81-47)39(27(17-62)82-46)84-48-38(75)42(35(72)26(16-61)83-48)87-50(49(79)80)11-24(65)31(55-20(3)63)40(86-50)34(71)25(66)15-60/h18-19,22-27,31-42,46-48,60-62,65-66,70-75H,5-17,51H2,1-4H3,(H,52,67)(H,53,77)(H,54,78)(H,55,63)(H,56,64)(H,57,76)(H,79,80)/t18-,19?,22-,23-,24?,25+,26?,27?,31?,32?,33?,34+,35?,36?,37?,38?,39?,40?,41?,42?,46?,47?,48?,50?/m0/s1
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Article
n/an/a 5.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of HL60 cell adhesion to recombinant Selectin E IgG fusion protein obtained from transfected COS cells

Bioorg Med Chem Lett 6: 509-514 (1996)


Article DOI: 10.1016/0960-894X(96)00057-1
BindingDB Entry DOI: 10.7270/Q27944P1
More data for this
Ligand-Target Pair