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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with Target = 'Selectin E' AND taxid = 10090   
Target
(Institution)
LigandTarget
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
Selectin E


(Mus musculus)
BDBM50060511
PNG
((R)-4-Methylcarbamoyl-4-[(S)-2-(2-tetradecyl-hexad...)
Show SMILES CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](COC1OC(C)C(O)C(O)C1O)C(=O)N[C@H](CCC(O)=O)C(=O)NC
Show InChI InChI=1S/C45H85N3O10/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35(30-28-26-24-22-20-18-16-14-12-10-8-6-2)42(54)48-37(33-57-45-41(53)40(52)39(51)34(3)58-45)44(56)47-36(43(55)46-4)31-32-38(49)50/h34-37,39-41,45,51-53H,5-33H2,1-4H3,(H,46,55)(H,47,56)(H,48,54)(H,49,50)/t34?,36-,37+,39?,40?,41?,45?/m1/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



Kanebo

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E-sialyl Lewis X (sLex) binding


Citation and Details
More data for this
Ligand-Target Pair
Selectin E


(Mus musculus)
BDBM50060514
PNG
((S)-4-Methylcarbamoyl-4-[(R)-2-(2-tetradecyl-hexad...)
Show SMILES CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](COC1OC(C)C(O)C(O)C1O)C(=O)N[C@@H](CCC(O)=O)C(=O)NC
Show InChI InChI=1S/C45H85N3O10/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35(30-28-26-24-22-20-18-16-14-12-10-8-6-2)42(54)48-37(33-57-45-41(53)40(52)39(51)34(3)58-45)44(56)47-36(43(55)46-4)31-32-38(49)50/h34-37,39-41,45,51-53H,5-33H2,1-4H3,(H,46,55)(H,47,56)(H,48,54)(H,49,50)/t34?,36-,37+,39?,40?,41?,45?/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Kanebo

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E-sialyl Lewis X (sLex) binding


Citation and Details
More data for this
Ligand-Target Pair
Selectin E


(Mus musculus)
BDBM50087285
PNG
(4-Methylcarbamoyl-4-[2-(2-tetradecyl-hexadecanoyla...)
Show SMILES CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O)C(=O)N[C@H](CCC(O)=O)C(=O)NC
Show InChI InChI=1S/C45H85N3O10/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35(30-28-26-24-22-20-18-16-14-12-10-8-6-2)42(54)48-37(33-57-45-41(53)40(52)39(51)34(3)58-45)44(56)47-36(43(55)46-4)31-32-38(49)50/h34-37,39-41,45,51-53H,5-33H2,1-4H3,(H,46,55)(H,47,56)(H,48,54)(H,49,50)/t34?,36-,37+,39-,40+,41?,45-/m1/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against Selectin E


J Med Chem 43: 1476-83 (2000)

More data for this
Ligand-Target Pair
Selectin E


(Mus musculus)
BDBM50087287
PNG
(4-(3-Carboxy-phenoxy)-3-(4-octadecanoylamino-benzo...)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1Oc1cccc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C39H50N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-36(42)40-32-24-21-29(22-25-32)37(43)41-34-28-31(39(46)47)23-26-35(34)48-33-19-17-18-30(27-33)38(44)45/h17-19,21-28H,2-16,20H2,1H3,(H,40,42)(H,41,43)(H,44,45)(H,46,47)
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n/an/a 8.60E+4n/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against Selectin E


J Med Chem 43: 1476-83 (2000)

More data for this
Ligand-Target Pair
Selectin E


(Mus musculus)
BDBM50408284
PNG
(CHEMBL2029056)
Show SMILES CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS([O-])(=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]1O
Show InChI InChI=1S/C48H92O18S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-34(29-27-25-23-21-19-17-15-13-11-9-7-5-2)32-60-46-42(56)45(65-47-40(54)39(53)37(51)33(3)61-47)43(36(31-50)63-46)64-48-41(55)44(66-67(57,58)59)38(52)35(30-49)62-48/h33-56H,4-32H2,1-3H3,(H,57,58,59)/p-1/t33-,35+,36+,37+,38-,39+,40-,41+,42+,43+,44-,45+,46+,47-,48-/m0/s1
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n/an/a 2.80E+5n/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against Selectin E


J Med Chem 43: 1476-83 (2000)

More data for this
Ligand-Target Pair
Selectin E


(Mus musculus)
BDBM50408284
PNG
(CHEMBL2029056)
Show SMILES CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS([O-])(=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]1O
Show InChI InChI=1S/C48H92O18S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-34(29-27-25-23-21-19-17-15-13-11-9-7-5-2)32-60-46-42(56)45(65-47-40(54)39(53)37(51)33(3)61-47)43(36(31-50)63-46)64-48-41(55)44(66-67(57,58)59)38(52)35(30-49)62-48/h33-56H,4-32H2,1-3H3,(H,57,58,59)/p-1/t33-,35+,36+,37+,38-,39+,40-,41+,42+,43+,44-,45+,46+,47-,48-/m0/s1
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n/an/a 2.80E+5n/an/an/an/an/an/a



Kanebo

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E-sialyl Lewis X (sLex) binding


Citation and Details
More data for this
Ligand-Target Pair
Selectin E


(Mus musculus)
BDBM50087288
PNG
(5-[4-Carboxy-2-(4-octadecanoylamino-benzoylamino)-...)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1Oc1cc(cc(c1)C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C40H50N2O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36(43)41-32-21-18-28(19-22-32)37(44)42-34-27-29(38(45)46)20-23-35(34)51-33-25-30(39(47)48)24-31(26-33)40(49)50/h18-27H,2-17H2,1H3,(H,41,43)(H,42,44)(H,45,46)(H,47,48)(H,49,50)
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n/an/a 5.00E+5n/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against Selectin E


J Med Chem 43: 1476-83 (2000)

More data for this
Ligand-Target Pair
Selectin E


(Mus musculus)
BDBM50288934
PNG
(2-[3,5-dihydroxy-2-(6-hydroxy-2-hydroxymethyl-4-ox...)
Show SMILES CC1OC(OC2C(NC(C)=O)C(O)OC(CO)C2OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)[C@@H](O)[C@H](O)CO)C(O)=O)C2O)C(O)C(O)C1O
Show InChI InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)54-25-16(33-10(3)38)27(47)51-14(7-36)23(25)53-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8?,11?,12-,13?,14?,15?,16?,17?,18+,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,31?/m1/s1
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n/an/a 5.80E+5n/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against Selectin E


J Med Chem 43: 1476-83 (2000)

More data for this
Ligand-Target Pair
Selectin E


(Mus musculus)
BDBM50450369
PNG
(SIALYL LEWIS X | Sialyl LeX | Sialyl lewis-x | sLe...)
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](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)CO)[C@@H](O)[C@H](O)[C@@H]1O
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 6.00E+5n/an/an/an/an/an/a



Kanebo

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E-sialyl Lewis X (sLex) binding


Citation and Details
More data for this
Ligand-Target Pair
Selectin E


(Mus musculus)
BDBM50060515
PNG
((S)-4-Methylcarbamoyl-4-[(S)-2-(2-tetradecyl-hexad...)
Show SMILES CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](COC1OC(C)C(O)C(O)C1O)C(=O)N[C@@H](CCC(O)=O)C(=O)NC
Show InChI InChI=1S/C45H85N3O10/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35(30-28-26-24-22-20-18-16-14-12-10-8-6-2)42(54)48-37(33-57-45-41(53)40(52)39(51)34(3)58-45)44(56)47-36(43(55)46-4)31-32-38(49)50/h34-37,39-41,45,51-53H,5-33H2,1-4H3,(H,46,55)(H,47,56)(H,48,54)(H,49,50)/t34?,36-,37-,39?,40?,41?,45?/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Kanebo

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E-sialyl Lewis X (sLex) binding


Citation and Details
More data for this
Ligand-Target Pair
Selectin E


(Mus musculus)
BDBM50060512
PNG
((R)-4-Methylcarbamoyl-4-[(R)-2-(2-tetradecyl-hexad...)
Show SMILES CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](COC1OC(C)C(O)C(O)C1O)C(=O)N[C@H](CCC(O)=O)C(=O)NC
Show InChI InChI=1S/C45H85N3O10/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35(30-28-26-24-22-20-18-16-14-12-10-8-6-2)42(54)48-37(33-57-45-41(53)40(52)39(51)34(3)58-45)44(56)47-36(43(55)46-4)31-32-38(49)50/h34-37,39-41,45,51-53H,5-33H2,1-4H3,(H,46,55)(H,47,56)(H,48,54)(H,49,50)/t34?,36-,37-,39?,40?,41?,45?/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Kanebo

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E-sialyl Lewis X (sLex) binding


Citation and Details
More data for this
Ligand-Target Pair
Selectin E


(Mus musculus)
BDBM50087284
PNG
(5-{4-Carboxy-2-[3-(4-octadecanoylamino-phenyl)-3-o...)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)C(=O)CC(=O)Nc1cc(ccc1Oc1cc(cc(c1)C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C42H52N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38(46)43-33-21-18-29(19-22-33)36(45)28-39(47)44-35-27-30(40(48)49)20-23-37(35)54-34-25-31(41(50)51)24-32(26-34)42(52)53/h18-27H,2-17,28H2,1H3,(H,43,46)(H,44,47)(H,48,49)(H,50,51)(H,52,53)
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n/an/a 1.20E+6n/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against Selectin E


J Med Chem 43: 1476-83 (2000)

More data for this
Ligand-Target Pair
Selectin E


(Mus musculus)
BDBM50450369
PNG
(SIALYL LEWIS X | Sialyl LeX | Sialyl lewis-x | sLe...)
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](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)CO)[C@@H](O)[C@H](O)[C@@H]1O
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+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit sialyl Lewis X dependent binding of HL-60 cells to Selectin E fusion protein


Citation and Details
More data for this
Ligand-Target Pair