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PubMed code 10579852

Compile data set for download or QSAR
Found 8 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))		BDBM50408775
PNG
(CHEMBL2029065)
Show SMILES 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(O[C@@H](CC3CCCCC3)C([O-])=O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O |r|
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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n/an/a 2.40E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against Selectin E

J Med Chem 42: 4909-13 (1999)


BindingDB Entry DOI: 10.7270/Q2CV4GX2
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50408775
PNG
(CHEMBL2029065)
Show SMILES 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(O[C@@H](CC3CCCCC3)C([O-])=O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O |r|
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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n/an/a 3.30E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against Selectin E

J Med Chem 42: 4909-13 (1999)


BindingDB Entry DOI: 10.7270/Q2CV4GX2
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50408775
PNG
(CHEMBL2029065)
Show SMILES 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(O[C@@H](CC3CCCCC3)C([O-])=O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O |r|
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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n/an/a 3.30E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against Selectin E

J Med Chem 42: 4909-13 (1999)


BindingDB Entry DOI: 10.7270/Q2CV4GX2
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50408775
PNG
(CHEMBL2029065)
Show SMILES 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(O[C@@H](CC3CCCCC3)C([O-])=O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O |r|
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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n/an/a 3.60E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against Selectin E

J Med Chem 42: 4909-13 (1999)


BindingDB Entry DOI: 10.7270/Q2CV4GX2
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50408774
PNG
(CHEMBL2029064)
Show SMILES COC(=O)CCCCCCCCO[C@@H]1C[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](O)[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[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O
Show InChI InChI=1S/C41H70N2O24/c1-17-27(51)29(53)30(54)38(62-17)64-35-26(43-19(3)47)23(61-12-10-8-6-5-7-9-11-24(50)60-4)13-20(15-44)33(35)63-39-32(56)36(31(55)37(57)65-39)67-41(40(58)59)14-21(48)25(42-18(2)46)34(66-41)28(52)22(49)16-45/h17,20-23,25-39,44-45,48-49,51-57H,5-16H2,1-4H3,(H,42,46)(H,43,47)(H,58,59)/t17-,20-,21+,22+,23+,25+,26+,27+,28+,29-,30-,31+,32-,33+,34+,35+,36-,37+,38-,39+,41-/m0/s1
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n/an/a 8.89E+5n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against Selectin E measured by sLex(static cell free ligand binding assay)

J Med Chem 42: 4909-13 (1999)


BindingDB Entry DOI: 10.7270/Q2CV4GX2
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50408774
PNG
(CHEMBL2029064)
Show SMILES COC(=O)CCCCCCCCO[C@@H]1C[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](O)[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[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O
Show InChI InChI=1S/C41H70N2O24/c1-17-27(51)29(53)30(54)38(62-17)64-35-26(43-19(3)47)23(61-12-10-8-6-5-7-9-11-24(50)60-4)13-20(15-44)33(35)63-39-32(56)36(31(55)37(57)65-39)67-41(40(58)59)14-21(48)25(42-18(2)46)34(66-41)28(52)22(49)16-45/h17,20-23,25-39,44-45,48-49,51-57H,5-16H2,1-4H3,(H,42,46)(H,43,47)(H,58,59)/t17-,20-,21+,22+,23+,25+,26+,27+,28+,29-,30-,31+,32-,33+,34+,35+,36-,37+,38-,39+,41-/m0/s1
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n/an/a 1.13E+6n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against Selectin E measured by sLex(static cell free ligand binding assay)

J Med Chem 42: 4909-13 (1999)


BindingDB Entry DOI: 10.7270/Q2CV4GX2
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50408774
PNG
(CHEMBL2029064)
Show SMILES COC(=O)CCCCCCCCO[C@@H]1C[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](O)[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[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O
Show InChI InChI=1S/C41H70N2O24/c1-17-27(51)29(53)30(54)38(62-17)64-35-26(43-19(3)47)23(61-12-10-8-6-5-7-9-11-24(50)60-4)13-20(15-44)33(35)63-39-32(56)36(31(55)37(57)65-39)67-41(40(58)59)14-21(48)25(42-18(2)46)34(66-41)28(52)22(49)16-45/h17,20-23,25-39,44-45,48-49,51-57H,5-16H2,1-4H3,(H,42,46)(H,43,47)(H,58,59)/t17-,20-,21+,22+,23+,25+,26+,27+,28+,29-,30-,31+,32-,33+,34+,35+,36-,37+,38-,39+,41-/m0/s1
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n/an/a 1.17E+6n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against Selectin E measured by sLex(static cell free ligand binding assay)

J Med Chem 42: 4909-13 (1999)


BindingDB Entry DOI: 10.7270/Q2CV4GX2
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50408774
PNG
(CHEMBL2029064)
Show SMILES COC(=O)CCCCCCCCO[C@@H]1C[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](O)[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[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O
Show InChI InChI=1S/C41H70N2O24/c1-17-27(51)29(53)30(54)38(62-17)64-35-26(43-19(3)47)23(61-12-10-8-6-5-7-9-11-24(50)60-4)13-20(15-44)33(35)63-39-32(56)36(31(55)37(57)65-39)67-41(40(58)59)14-21(48)25(42-18(2)46)34(66-41)28(52)22(49)16-45/h17,20-23,25-39,44-45,48-49,51-57H,5-16H2,1-4H3,(H,42,46)(H,43,47)(H,58,59)/t17-,20-,21+,22+,23+,25+,26+,27+,28+,29-,30-,31+,32-,33+,34+,35+,36-,37+,38-,39+,41-/m0/s1
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n/an/a 1.18E+6n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against Selectin E measured by sLex(static cell free ligand binding assay)

J Med Chem 42: 4909-13 (1999)


BindingDB Entry DOI: 10.7270/Q2CV4GX2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%