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PubMed code 20171887

Compile data set for download or QSAR
Found 15 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))		BDBM50313785
PNG
((2S,4S,5R,6R)-5-acetamido-2-((2S,3R,4S,5S,6R)-2-((...)
Show SMILES C[C@@H]1O[C@H](O[C@H]([C@@H](NC(C)=O)C=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC3(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)CO)[C@@H](O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,31?/m0/s1
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n/an/a 3.00E+5n/an/an/an/an/an/a



Universit£ et INSA de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant E-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...

Bioorg Med Chem Lett 20: 1957-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.141
BindingDB Entry DOI: 10.7270/Q22Z15P9
More data for this
Ligand-Target Pair
P-selectin


(Homo sapiens (Human))		BDBM50313791
PNG
(3-(2,2-difluoro-2-((2R,3S,4S,5S,6R)-3,4,5-trihydro...)
Show SMILES OC[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C(F)(F)C(=O)Nc1cccc(c1)C(O)=O |r|
Show InChI InChI=1S/C15H17F2NO8/c16-15(17,12-11(22)10(21)9(20)8(5-19)26-12)14(25)18-7-3-1-2-6(4-7)13(23)24/h1-4,8-12,19-22H,5H2,(H,18,25)(H,23,24)/t8-,9-,10+,11+,12-/m1/s1
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n/an/a 2.50E+6n/an/an/an/an/an/a



Universit£ et INSA de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...

Bioorg Med Chem Lett 20: 1957-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.141
BindingDB Entry DOI: 10.7270/Q22Z15P9
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50313791
PNG
(3-(2,2-difluoro-2-((2R,3S,4S,5S,6R)-3,4,5-trihydro...)
Show SMILES OC[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C(F)(F)C(=O)Nc1cccc(c1)C(O)=O |r|
Show InChI InChI=1S/C15H17F2NO8/c16-15(17,12-11(22)10(21)9(20)8(5-19)26-12)14(25)18-7-3-1-2-6(4-7)13(23)24/h1-4,8-12,19-22H,5H2,(H,18,25)(H,23,24)/t8-,9-,10+,11+,12-/m1/s1
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n/an/a 2.50E+6n/an/an/an/an/an/a



Universit£ et INSA de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant E-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...

Bioorg Med Chem Lett 20: 1957-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.141
BindingDB Entry DOI: 10.7270/Q22Z15P9
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50313788
PNG
((S)-2-(2,2-difluoro-2-((2S,3S,4S,5S,6R)-3,4,5-trih...)
Show SMILES OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)C(F)(F)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C13H19F2NO10/c14-13(15,10-9(22)8(21)7(20)5(3-17)26-10)12(25)16-4(11(23)24)1-2-6(18)19/h4-5,7-10,17,20-22H,1-3H2,(H,16,25)(H,18,19)(H,23,24)/t4-,5+,7+,8-,9-,10-/m0/s1
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n/an/a 3.00E+6n/an/an/an/an/an/a



Universit£ et INSA de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant E-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...

Bioorg Med Chem Lett 20: 1957-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.141
BindingDB Entry DOI: 10.7270/Q22Z15P9
More data for this
Ligand-Target Pair
P-selectin


(Homo sapiens (Human))		BDBM50313788
PNG
((S)-2-(2,2-difluoro-2-((2S,3S,4S,5S,6R)-3,4,5-trih...)
Show SMILES OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)C(F)(F)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C13H19F2NO10/c14-13(15,10-9(22)8(21)7(20)5(3-17)26-10)12(25)16-4(11(23)24)1-2-6(18)19/h4-5,7-10,17,20-22H,1-3H2,(H,16,25)(H,18,19)(H,23,24)/t4-,5+,7+,8-,9-,10-/m0/s1
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n/an/a 3.00E+6n/an/an/an/an/an/a



Universit£ et INSA de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...

Bioorg Med Chem Lett 20: 1957-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.141
BindingDB Entry DOI: 10.7270/Q22Z15P9
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50313787
PNG
(3-(2,2-difluoro-2-((2R,3S,4S,5S,6R)-2,3,4,5-tetrah...)
Show SMILES OC[C@H]1O[C@](O)([C@@H](O)[C@@H](O)[C@@H]1O)C(F)(F)C(=O)Nc1cccc(c1)C(O)=O |r|
Show InChI InChI=1S/C15H17F2NO9/c16-14(17,13(25)18-7-3-1-2-6(4-7)12(23)24)15(26)11(22)10(21)9(20)8(5-19)27-15/h1-4,8-11,19-22,26H,5H2,(H,18,25)(H,23,24)/t8-,9-,10+,11+,15-/m1/s1
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n/an/a 5.00E+6n/an/an/an/an/an/a



Universit£ et INSA de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant E-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...

Bioorg Med Chem Lett 20: 1957-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.141
BindingDB Entry DOI: 10.7270/Q22Z15P9
More data for this
Ligand-Target Pair
P-selectin


(Homo sapiens (Human))		BDBM50313789
PNG
(3-(2,2-difluoro-2-((2S,3S,4S,5S,6R)-3,4,5-trihydro...)
Show SMILES OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)C(F)(F)C(=O)Nc1cccc(c1)C(O)=O |r|
Show InChI InChI=1S/C15H17F2NO8/c16-15(17,12-11(22)10(21)9(20)8(5-19)26-12)14(25)18-7-3-1-2-6(4-7)13(23)24/h1-4,8-12,19-22H,5H2,(H,18,25)(H,23,24)/t8-,9-,10+,11+,12+/m1/s1
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n/an/a 5.00E+6n/an/an/an/an/an/a



Universit£ et INSA de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...

Bioorg Med Chem Lett 20: 1957-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.141
BindingDB Entry DOI: 10.7270/Q22Z15P9
More data for this
Ligand-Target Pair
P-selectin


(Homo sapiens (Human))		BDBM50313785
PNG
((2S,4S,5R,6R)-5-acetamido-2-((2S,3R,4S,5S,6R)-2-((...)
Show SMILES C[C@@H]1O[C@H](O[C@H]([C@@H](NC(C)=O)C=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC3(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)CO)[C@@H](O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,31?/m0/s1
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n/an/a>5.00E+6n/an/an/an/an/an/a



Universit£ et INSA de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...

Bioorg Med Chem Lett 20: 1957-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.141
BindingDB Entry DOI: 10.7270/Q22Z15P9
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50313789
PNG
(3-(2,2-difluoro-2-((2S,3S,4S,5S,6R)-3,4,5-trihydro...)
Show SMILES OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)C(F)(F)C(=O)Nc1cccc(c1)C(O)=O |r|
Show InChI InChI=1S/C15H17F2NO8/c16-15(17,12-11(22)10(21)9(20)8(5-19)26-12)14(25)18-7-3-1-2-6(4-7)13(23)24/h1-4,8-12,19-22H,5H2,(H,18,25)(H,23,24)/t8-,9-,10+,11+,12+/m1/s1
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n/an/a 5.00E+6n/an/an/an/an/an/a



Universit£ et INSA de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant E-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...

Bioorg Med Chem Lett 20: 1957-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.141
BindingDB Entry DOI: 10.7270/Q22Z15P9
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50313792
PNG
(CHEMBL1088214 | beta-mannosylglutamate)
Show SMILES OC[C@H]1O[C@H](N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C11H19NO9/c13-3-5-7(16)8(17)9(18)10(21-5)12-4(11(19)20)1-2-6(14)15/h4-5,7-10,12-13,16-18H,1-3H2,(H,14,15)(H,19,20)/t4-,5+,7+,8-,9-,10-/m0/s1
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n/an/a 6.00E+6n/an/an/an/an/an/a



Universit£ et INSA de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant E-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...

Bioorg Med Chem Lett 20: 1957-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.141
BindingDB Entry DOI: 10.7270/Q22Z15P9
More data for this
Ligand-Target Pair
P-selectin


(Homo sapiens (Human))		BDBM50313787
PNG
(3-(2,2-difluoro-2-((2R,3S,4S,5S,6R)-2,3,4,5-tetrah...)
Show SMILES OC[C@H]1O[C@](O)([C@@H](O)[C@@H](O)[C@@H]1O)C(F)(F)C(=O)Nc1cccc(c1)C(O)=O |r|
Show InChI InChI=1S/C15H17F2NO9/c16-14(17,13(25)18-7-3-1-2-6(4-7)12(23)24)15(26)11(22)10(21)9(20)8(5-19)27-15/h1-4,8-11,19-22,26H,5H2,(H,18,25)(H,23,24)/t8-,9-,10+,11+,15-/m1/s1
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n/an/a 6.50E+6n/an/an/an/an/an/a



Universit£ et INSA de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...

Bioorg Med Chem Lett 20: 1957-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.141
BindingDB Entry DOI: 10.7270/Q22Z15P9
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50313786
PNG
((S)-2-(2,2-difluoro-2-((2R,3S,4S,5S,6R)-2,3,4,5-te...)
Show SMILES OC[C@H]1O[C@](O)([C@@H](O)[C@@H](O)[C@@H]1O)C(F)(F)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C13H19F2NO11/c14-12(15,11(25)16-4(10(23)24)1-2-6(18)19)13(26)9(22)8(21)7(20)5(3-17)27-13/h4-5,7-9,17,20-22,26H,1-3H2,(H,16,25)(H,18,19)(H,23,24)/t4-,5+,7+,8-,9-,13+/m0/s1
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n/an/a 1.10E+7n/an/an/an/an/an/a



Universit£ et INSA de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant E-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...

Bioorg Med Chem Lett 20: 1957-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.141
BindingDB Entry DOI: 10.7270/Q22Z15P9
More data for this
Ligand-Target Pair
P-selectin


(Homo sapiens (Human))		BDBM50313790
PNG
((S)-2-(2,2-difluoro-2-((2R,3S,4S,5S,6R)-3,4,5-trih...)
Show SMILES OC[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C(F)(F)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C13H19F2NO10/c14-13(15,10-9(22)8(21)7(20)5(3-17)26-10)12(25)16-4(11(23)24)1-2-6(18)19/h4-5,7-10,17,20-22H,1-3H2,(H,16,25)(H,18,19)(H,23,24)/t4-,5+,7+,8-,9-,10+/m0/s1
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n/an/a 1.10E+7n/an/an/an/an/an/a



Universit£ et INSA de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...

Bioorg Med Chem Lett 20: 1957-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.141
BindingDB Entry DOI: 10.7270/Q22Z15P9
More data for this
Ligand-Target Pair
P-selectin


(Homo sapiens (Human))		BDBM50313786
PNG
((S)-2-(2,2-difluoro-2-((2R,3S,4S,5S,6R)-2,3,4,5-te...)
Show SMILES OC[C@H]1O[C@](O)([C@@H](O)[C@@H](O)[C@@H]1O)C(F)(F)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C13H19F2NO11/c14-12(15,11(25)16-4(10(23)24)1-2-6(18)19)13(26)9(22)8(21)7(20)5(3-17)27-13/h4-5,7-9,17,20-22,26H,1-3H2,(H,16,25)(H,18,19)(H,23,24)/t4-,5+,7+,8-,9-,13+/m0/s1
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n/an/a 1.10E+7n/an/an/an/an/an/a



Universit£ et INSA de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...

Bioorg Med Chem Lett 20: 1957-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.141
BindingDB Entry DOI: 10.7270/Q22Z15P9
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50313790
PNG
((S)-2-(2,2-difluoro-2-((2R,3S,4S,5S,6R)-3,4,5-trih...)
Show SMILES OC[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C(F)(F)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C13H19F2NO10/c14-13(15,10-9(22)8(21)7(20)5(3-17)26-10)12(25)16-4(11(23)24)1-2-6(18)19/h4-5,7-10,17,20-22H,1-3H2,(H,16,25)(H,18,19)(H,23,24)/t4-,5+,7+,8-,9-,10+/m0/s1
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n/an/a 1.50E+7n/an/an/an/an/an/a



Universit£ et INSA de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant E-Selectin assessed as inhibition of binding of HL-60 cells expressing tetrasaccharide sialyl Lewis x to selectin coa...

Bioorg Med Chem Lett 20: 1957-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.141
BindingDB Entry DOI: 10.7270/Q22Z15P9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%