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Compile Data Set for Download or QSAR

Found 5 hits from Cytel Corporation   
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
Selectin E


(Homo sapiens)
BDBM50051836
PNG
(CHEMBL2368519 | Ethyl(Sodium 5-actamido-3,5-dideox...)
Show SMILES [Na+].CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2NC(=O)c2ccc3ccccc3c2)[C@@H]1O
Show InChI InChI=1S/C48H70N2O28.Na/c1-4-69-44-35(64)40(31(60)24(14-52)71-44)76-43-28(50-42(66)21-10-9-19-7-5-6-8-20(19)11-21)39(75-45-34(63)33(62)29(58)17(2)70-45)37(26(16-54)73-43)74-46-36(65)41(32(61)25(15-53)72-46)78-48(47(67)68)12-22(56)27(49-18(3)55)38(77-48)30(59)23(57)13-51;/h5-11,17,22-41,43-46,51-54,56-65H,4,12-16H2,1-3H3,(H,49,55)(H,50,66)(H,67,68);/q;+1/p-1/t17-,22+,23+,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,43-,44+,45-,46-,48-;/m0./s1
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n/an/a 8.00E+4n/an/an/an/an/an/a



Cytel Corporation

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of E-selectin-mediated cellular adhesion


J Med Chem 39: 1357-60 (1996)


Article DOI: 10.1021/jm9600611
BindingDB Entry DOI: 10.7270/Q22R3QQ2
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50051833
PNG
(CHEMBL2368521 | Ethyl(Sodium 5-actamido-3,5-dideox...)
Show SMILES [Na+].CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2NC(=O)c2ccccc2)[C@@H]1O
Show InChI InChI=1S/C44H68N2O28.Na/c1-4-65-40-31(60)36(27(56)20(12-48)67-40)72-39-24(46-38(62)17-8-6-5-7-9-17)35(71-41-30(59)29(58)25(54)15(2)66-41)33(22(14-50)69-39)70-42-32(61)37(28(57)21(13-49)68-42)74-44(43(63)64)10-18(52)23(45-16(3)51)34(73-44)26(55)19(53)11-47;/h5-9,15,18-37,39-42,47-50,52-61H,4,10-14H2,1-3H3,(H,45,51)(H,46,62)(H,63,64);/q;+1/p-1/t15-,18+,19+,20-,21-,22-,23+,24-,25+,26+,27-,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40+,41-,42-,44-;/m0./s1
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n/an/a 3.00E+5n/an/an/an/an/an/a



Cytel Corporation

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of E-selectin-mediated cellular adhesion


J Med Chem 39: 1357-60 (1996)


Article DOI: 10.1021/jm9600611
BindingDB Entry DOI: 10.7270/Q22R3QQ2
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50051835
PNG
(CHEMBL2368520 | Ethyl(Sodium 5-actamido-3,5-dideox...)
Show SMILES [Na+].CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O
Show InChI InChI=1S/C39H66N2O28.Na/c1-5-60-35-27(56)32(23(52)16(8-43)62-35)67-34-20(41-13(4)47)31(66-36-26(55)25(54)21(50)11(2)61-36)29(18(10-45)64-34)65-37-28(57)33(24(53)17(9-44)63-37)69-39(38(58)59)6-14(48)19(40-12(3)46)30(68-39)22(51)15(49)7-42;/h11,14-37,42-45,48-57H,5-10H2,1-4H3,(H,40,46)(H,41,47)(H,58,59);/q;+1/p-1/t11-,14+,15+,16-,17-,18-,19+,20-,21+,22+,23-,24-,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,39-;/m0./s1
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n/an/a 1.00E+6n/an/an/an/an/an/a



Cytel Corporation

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of E-selectin-mediated cellular adhesion


J Med Chem 39: 1357-60 (1996)


Article DOI: 10.1021/jm9600611
BindingDB Entry DOI: 10.7270/Q22R3QQ2
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50051834
PNG
(CHEMBL2368518 | Ethyl(Sodium 5-actamido-3,5-dideox...)
Show SMILES [Na+].CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2NC(=O)C2CCCCC2)[C@@H]1O
Show InChI InChI=1S/C44H74N2O28.Na/c1-4-65-40-31(60)36(27(56)20(12-48)67-40)72-39-24(46-38(62)17-8-6-5-7-9-17)35(71-41-30(59)29(58)25(54)15(2)66-41)33(22(14-50)69-39)70-42-32(61)37(28(57)21(13-49)68-42)74-44(43(63)64)10-18(52)23(45-16(3)51)34(73-44)26(55)19(53)11-47;/h15,17-37,39-42,47-50,52-61H,4-14H2,1-3H3,(H,45,51)(H,46,62)(H,63,64);/q;+1/p-1/t15-,18+,19+,20-,21-,22-,23+,24-,25+,26+,27-,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40+,41-,42-,44-;/m0./s1
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n/an/a 2.90E+6n/an/an/an/an/an/a



Cytel Corporation

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of E-selectin-mediated cellular adhesion


J Med Chem 39: 1357-60 (1996)


Article DOI: 10.1021/jm9600611
BindingDB Entry DOI: 10.7270/Q22R3QQ2
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50030250
PNG
(CHEMBL116203 | pentasaccharide (arabinose))
Show SMILES CCOC1OC(CO)C(O)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4(CC(O)C(NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C(=O)ON)C3O)C(OC3OCC(O)C(O)C3O)C2NC(C)=O)C1O
Show InChI InChI=1S/C38H65N3O28/c1-4-59-35-26(56)31(23(53)16(7-43)61-35)66-33-20(41-12(3)47)30(65-34-25(55)21(51)15(50)10-60-34)28(18(9-45)63-33)64-36-27(57)32(24(54)17(8-44)62-36)68-38(37(58)69-39)5-13(48)19(40-11(2)46)29(67-38)22(52)14(49)6-42/h13-36,42-45,48-57H,4-10,39H2,1-3H3,(H,40,46)(H,41,47)/t13?,14-,15?,16?,17?,18?,19?,20?,21?,22-,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,38?/m1/s1
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n/an/a 5.00E+6n/an/an/an/an/an/a



Cytel Corporation

Curated by ChEMBL


Assay Description
Tested for inhibition of cell adhesion of HL-60 containing SLeX to purified recombinant human E-selectin


J Med Chem 37: 3459-63 (1994)


Article DOI: 10.1021/jm00047a003
BindingDB Entry DOI: 10.7270/Q2862FGK
More data for this
Ligand-Target Pair