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PubMed code 11229747

Compile data set for download or QSAR
Found 10 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))		BDBM50096894
PNG
(CHEMBL3215408 | Sodium; (R)-3-cyclohexyl-2-{3,5-di...)
Show SMILES [Na+].[H][C@@](CC1CCCCC1)(O[C@H]1[C@@H](O)[C@H](CO)O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)C([O-])=O
Show InChI InChI=1S/C27H46O13/c1-13-19(29)21(31)22(32)26(36-13)38-15-9-5-6-10-16(15)39-27-23(33)24(20(30)18(12-28)40-27)37-17(25(34)35)11-14-7-3-2-4-8-14/h13-24,26-33H,2-12H2,1H3,(H,34,35)/p-1/t13?,15?,16?,17-,18?,19?,20?,21?,22?,23?,24?,26?,27?/m0/s1
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n/an/a 8.00E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to block the binding of sLE Xto E-selectin

Bioorg Med Chem Lett 11: 459-62 (2001)


BindingDB Entry DOI: 10.7270/Q2V988MW
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096895
PNG
(CHEMBL3215404 | Sodium; (S)-3-phenyl-2-{2,3,5-trih...)
Show SMILES [Na+].[H][C@@](Cc1ccccc1)(O[C@H]1[C@@H](O)[C@H](CO)O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)C([O-])=O
Show InChI InChI=1S/C27H40O13/c1-13-19(29)21(31)22(32)26(36-13)38-15-9-5-6-10-16(15)39-27-23(33)24(20(30)18(12-28)40-27)37-17(25(34)35)11-14-7-3-2-4-8-14/h2-4,7-8,13,15-24,26-33H,5-6,9-12H2,1H3,(H,34,35)/p-1/t13?,15?,16?,17-,18?,19?,20?,21?,22?,23?,24?,26?,27?/m0/s1
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n/an/a 3.50E+5n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to block the binding of sLE Xto E-selectin

Bioorg Med Chem Lett 11: 459-62 (2001)


BindingDB Entry DOI: 10.7270/Q2V988MW
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50421518
PNG
(CHEMBL2303759)
Show SMILES COC(=O)CCCCCCCCO[C@@H]1OC(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(O)C(O)CO)C(O)=O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)C2O)[C@@H]1NC(C)=O |r|
Show InChI InChI=1S/C41H70N2O25/c1-17-27(52)30(55)31(56)38(62-17)66-35-26(43-19(3)48)37(61-12-10-8-6-5-7-9-11-24(51)60-4)64-23(16-46)33(35)65-39-32(57)36(29(54)22(15-45)63-39)68-41(40(58)59)13-20(49)25(42-18(2)47)34(67-41)28(53)21(50)14-44/h17,20-23,25-39,44-46,49-50,52-57H,5-16H2,1-4H3,(H,42,47)(H,43,48)(H,58,59)/t17-,20-,21?,22+,23?,25-,26+,27-,28?,29+,30+,31?,32+,33-,34+,35+,36+,37-,38+,39+,41+/m1/s1
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n/an/a 1.00E+6n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to block the binding of sLE Xto E-selectin

Bioorg Med Chem Lett 11: 459-62 (2001)


BindingDB Entry DOI: 10.7270/Q2V988MW
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096888
PNG
(CHEMBL336473 | Sodium; 2-{2-acetylamino-3,5-dihydr...)
Show SMILES CC1OC(OC2CCCCC2OC2OC(CNC(C)=O)C(O)C(OC(Cc3ccccc3)C([O-])=O)C2O)C(O)C(O)C1O
Show InChI InChI=1S/C29H43NO13/c1-14-21(32)23(34)24(35)28(39-14)41-17-10-6-7-11-18(17)42-29-25(36)26(22(33)20(43-29)13-30-15(2)31)40-19(27(37)38)12-16-8-4-3-5-9-16/h3-5,8-9,14,17-26,28-29,32-36H,6-7,10-13H2,1-2H3,(H,30,31)(H,37,38)/p-1
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n/an/a>1.00E+7n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to block the binding of sLE Xto E-selectin

Bioorg Med Chem Lett 11: 459-62 (2001)


BindingDB Entry DOI: 10.7270/Q2V988MW
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096889
PNG
(CHEMBL140314 | Sodium; 2-{2-carbamoyl-3,5-dihydrox...)
Show SMILES CC1OC(OC2CCCCC2OC2OC(C(O)C(O[C@@H](CC3CCCCC3)C([O-])=O)C2O)C(N)=O)C(O)C(O)C1O
Show InChI InChI=1S/C27H45NO13/c1-12-17(29)18(30)19(31)26(37-12)39-14-9-5-6-10-15(14)40-27-21(33)22(20(32)23(41-27)24(28)34)38-16(25(35)36)11-13-7-3-2-4-8-13/h12-23,26-27,29-33H,2-11H2,1H3,(H2,28,34)(H,35,36)/p-1/t12?,14?,15?,16-,17?,18?,19?,20?,21?,22?,23?,26?,27?/m0/s1
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n/an/a>1.00E+7n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to block the binding of sLE Xto E-selectin

Bioorg Med Chem Lett 11: 459-62 (2001)


BindingDB Entry DOI: 10.7270/Q2V988MW
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096886
PNG
(4-((S)-1-Carboxy-2-phenyl-ethoxy)-3,5-dihydroxy-6-...)
Show SMILES [Na+].[Na+].C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@H]([C@H](O)[C@H](O[C@@H](Cc3ccccc3)C([O-])=O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C27H38O14/c1-12-17(28)18(29)19(30)26(37-12)39-14-9-5-6-10-15(14)40-27-21(32)22(20(31)23(41-27)25(35)36)38-16(24(33)34)11-13-7-3-2-4-8-13/h2-4,7-8,12,14-23,26-32H,5-6,9-11H2,1H3,(H,33,34)(H,35,36)/p-2/t12?,14?,15?,16-,17?,18?,19?,20?,21?,22?,23?,26?,27?/m0/s1
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n/an/a>1.00E+7n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to block the binding of sLE Xto E-selectin

Bioorg Med Chem Lett 11: 459-62 (2001)


BindingDB Entry DOI: 10.7270/Q2V988MW
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096887
PNG
((S)-2-{3,5-Dihydroxy-2-sulfooxymethyl-6-[2-(3,4,5-...)
Show SMILES [Na+].[Na+].C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@@H](COS([O-])(=O)=O)[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/C27H40O16S/c1-13-19(28)21(30)22(31)26(39-13)41-15-9-5-6-10-16(15)42-27-23(32)24(20(29)18(43-27)12-38-44(35,36)37)40-17(25(33)34)11-14-7-3-2-4-8-14/h2-4,7-8,13,15-24,26-32H,5-6,9-12H2,1H3,(H,33,34)(H,35,36,37)/p-2/t13?,15?,16?,17-,18?,19?,20?,21?,22?,23?,24?,26?,27?/m0/s1
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n/an/a>1.00E+7n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to block the binding of sLE Xto E-selectin

Bioorg Med Chem Lett 11: 459-62 (2001)


BindingDB Entry DOI: 10.7270/Q2V988MW
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096892
PNG
(4-((S)-1-Carboxy-2-phenyl-ethoxy)-3,5-dihydroxy-6-...)
Show SMILES CC1OC(OC2CCCCC2OC2OC(C[NH3+])C(O)C(O[C@@H](Cc3ccccc3)C([O-])=O)C2O)C(O)C(O)C1O
Show InChI InChI=1S/C27H41NO12/c1-13-19(29)21(31)22(32)26(36-13)38-15-9-5-6-10-16(15)39-27-23(33)24(20(30)18(12-28)40-27)37-17(25(34)35)11-14-7-3-2-4-8-14/h2-4,7-8,13,15-24,26-27,29-33H,5-6,9-12,28H2,1H3,(H,34,35)/t13?,15?,16?,17-,18?,19?,20?,21?,22?,23?,24?,26?,27?/m0/s1
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n/an/a>1.00E+7n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to block the binding of sLE Xto E-selectin

Bioorg Med Chem Lett 11: 459-62 (2001)


BindingDB Entry DOI: 10.7270/Q2V988MW
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096893
PNG
(CHEMBL356673 | Sodium; 2-{2-benzoylamino-3,5-dihyd...)
Show SMILES CC1OC(OC2CCCCC2OC2OC(CNC(=O)c3ccccc3)C(O)C(OC(Cc3ccccc3)C([O-])=O)C2O)C(O)C(O)C1O
Show InChI InChI=1S/C34H45NO13/c1-18-25(36)27(38)28(39)33(44-18)46-21-14-8-9-15-22(21)47-34-29(40)30(45-23(32(42)43)16-19-10-4-2-5-11-19)26(37)24(48-34)17-35-31(41)20-12-6-3-7-13-20/h2-7,10-13,18,21-30,33-34,36-40H,8-9,14-17H2,1H3,(H,35,41)(H,42,43)/p-1
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n/an/a>1.00E+7n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to block the binding of sLE Xto E-selectin

Bioorg Med Chem Lett 11: 459-62 (2001)


BindingDB Entry DOI: 10.7270/Q2V988MW
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096891
PNG
(4-(1-Carboxy-2-cyclohexyl-ethoxy)-3,5-dihydroxy-6-...)
Show SMILES [Na+].[Na+].C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@H]([C@H](O)[C@H](O[C@@H](CC3CCCCC3)C([O-])=O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C27H44O14/c1-12-17(28)18(29)19(30)26(37-12)39-14-9-5-6-10-15(14)40-27-21(32)22(20(31)23(41-27)25(35)36)38-16(24(33)34)11-13-7-3-2-4-8-13/h12-23,26-32H,2-11H2,1H3,(H,33,34)(H,35,36)/p-2
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n/an/a>1.00E+7n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to block the binding of sLE Xto E-selectin

Bioorg Med Chem Lett 11: 459-62 (2001)


BindingDB Entry DOI: 10.7270/Q2V988MW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%