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BDBM50214505 CHEMBL3215422

SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@H](NC(C)=O)[C@H](OCCCCCCN)O[C@@H](CO)[C@H]2O[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)[C@@H](O)[C@@H]1O

InChI Key: InChIKey=OUXXAZZSHJXPKW-GHLAQDDHSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50214505   
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
P-selectin


(Homo sapiens (Human))		BDBM50214505
PNG
(CHEMBL3215422)
Show SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@H](NC(C)=O)[C@H](OCCCCCCN)O[C@@H](CO)[C@H]2O[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)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C37H65N3O23/c1-14-23(48)26(51)27(52)34(57-14)61-31-22(40-16(3)45)33(56-9-7-5-4-6-8-38)59-20(13-43)29(31)60-35-28(53)32(25(50)19(12-42)58-35)63-37(36(54)55)10-17(46)21(39-15(2)44)30(62-37)24(49)18(47)11-41/h14,17-35,41-43,46-53H,4-13,38H2,1-3H3,(H,39,44)(H,40,45)(H,54,55)/t14-,17+,18+,19-,20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33+,34-,35-,37-/m0/s1
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n/an/a 2.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit HL60 cell adhesion to P-selectin-IgG fusion proteins

Bioorg Med Chem Lett 7: 577-580 (1997)


Article DOI: 10.1016/S0960-894X(97)00051-6
BindingDB Entry DOI: 10.7270/Q2GT5N6P
More data for this
Ligand-Target Pair
P-selectin


(Homo sapiens (Human))		BDBM50214505
PNG
(CHEMBL3215422)
Show SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@H](NC(C)=O)[C@H](OCCCCCCN)O[C@@H](CO)[C@H]2O[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)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C37H65N3O23/c1-14-23(48)26(51)27(52)34(57-14)61-31-22(40-16(3)45)33(56-9-7-5-4-6-8-38)59-20(13-43)29(31)60-35-28(53)32(25(50)19(12-42)58-35)63-37(36(54)55)10-17(46)21(39-15(2)44)30(62-37)24(49)18(47)11-41/h14,17-35,41-43,46-53H,4-13,38H2,1-3H3,(H,39,44)(H,40,45)(H,54,55)/t14-,17+,18+,19-,20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33+,34-,35-,37-/m0/s1
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n/an/a 2.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of HL60 cell adhesion to recombinant P-selectin-IgG fusion protein obtained from transfected COS cells

Bioorg Med Chem Lett 6: 509-514 (1996)


Article DOI: 10.1016/0960-894X(96)00057-1
BindingDB Entry DOI: 10.7270/Q27944P1
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50214505
PNG
(CHEMBL3215422)
Show SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@H](NC(C)=O)[C@H](OCCCCCCN)O[C@@H](CO)[C@H]2O[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)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C37H65N3O23/c1-14-23(48)26(51)27(52)34(57-14)61-31-22(40-16(3)45)33(56-9-7-5-4-6-8-38)59-20(13-43)29(31)60-35-28(53)32(25(50)19(12-42)58-35)63-37(36(54)55)10-17(46)21(39-15(2)44)30(62-37)24(49)18(47)11-41/h14,17-35,41-43,46-53H,4-13,38H2,1-3H3,(H,39,44)(H,40,45)(H,54,55)/t14-,17+,18+,19-,20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33+,34-,35-,37-/m0/s1
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Article
n/an/a 1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of HL60 cell adhesion to recombinant Selectin E IgG fusion protein obtained from transfected COS cells

Bioorg Med Chem Lett 6: 509-514 (1996)


Article DOI: 10.1016/0960-894X(96)00057-1
BindingDB Entry DOI: 10.7270/Q27944P1
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50214505
PNG
(CHEMBL3215422)
Show SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@H](NC(C)=O)[C@H](OCCCCCCN)O[C@@H](CO)[C@H]2O[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)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C37H65N3O23/c1-14-23(48)26(51)27(52)34(57-14)61-31-22(40-16(3)45)33(56-9-7-5-4-6-8-38)59-20(13-43)29(31)60-35-28(53)32(25(50)19(12-42)58-35)63-37(36(54)55)10-17(46)21(39-15(2)44)30(62-37)24(49)18(47)11-41/h14,17-35,41-43,46-53H,4-13,38H2,1-3H3,(H,39,44)(H,40,45)(H,54,55)/t14-,17+,18+,19-,20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33+,34-,35-,37-/m0/s1
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Article
n/an/a 1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit HL60 cell adhesion to Selectin E IgG fusion proteins

Bioorg Med Chem Lett 7: 577-580 (1997)


Article DOI: 10.1016/S0960-894X(97)00051-6
BindingDB Entry DOI: 10.7270/Q2GT5N6P
More data for this
Ligand-Target Pair