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PubMed code 11294392

Compile data set for download or QSAR
Found 3 hits of Enzyme Inhibition Constant Data   
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))		BDBM50098170
PNG
(CHEMBL3215449 | Sialyl Lewis X Analogue)
Show SMILES [Na+].COC(=O)CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](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]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(=O)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C46H73NO21/c1-24-34(51)36(53)37(54)45(63-24)68-40-33(47-42(56)26-17-18-27(59-2)28(21-26)60-3)44(62-19-13-8-6-5-7-12-16-32(50)61-4)66-31(23-49)39(40)67-46-38(55)41(35(52)30(22-48)65-46)64-29(43(57)58)20-25-14-10-9-11-15-25/h17-18,21,24-25,29-31,33-41,44-46,48-49,51-55H,5-16,19-20,22-23H2,1-4H3,(H,47,56)(H,57,58)/p-1/t24?,29-,30?,31?,33?,34?,35?,36?,37?,38?,39?,40?,41?,44?,45?,46?/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Selectin E 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
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
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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
E-selectin


(Homo sapiens (Human))		BDBM50098170
PNG
(CHEMBL3215449 | Sialyl Lewis X Analogue)
Show SMILES [Na+].COC(=O)CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](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]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(=O)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C46H73NO21/c1-24-34(51)36(53)37(54)45(63-24)68-40-33(47-42(56)26-17-18-27(59-2)28(21-26)60-3)44(62-19-13-8-6-5-7-12-16-32(50)61-4)66-31(23-49)39(40)67-46-38(55)41(35(52)30(22-48)65-46)64-29(43(57)58)20-25-14-10-9-11-15-25/h17-18,21,24-25,29-31,33-41,44-46,48-49,51-55H,5-16,19-20,22-23H2,1-4H3,(H,47,56)(H,57,58)/p-1/t24?,29-,30?,31?,33?,34?,35?,36?,37?,38?,39?,40?,41?,44?,45?,46?/m0/s1
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n/an/a 1.50E+6n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Selectin E in a static cell free ligand binding assay under equilibrium conditions.

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


BindingDB Entry DOI: 10.7270/Q2DF6QG2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%