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BDBM50050456 5-(2-{3,5-Dihydroxy-2-hydroxymethyl-6-[2-hydroxymethyl-4-(2,3,4-trihydroxy-5-methoxy-hexyloxy)-tetrahydro-pyran-3-yloxy]-tetrahydro-pyran-4-yloxy}-acetylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxy-propyl)-tetrahydro-pyran-2-carboxylic acid::5-Acetylamino-2-{2-[2,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-3-yloxy]-3,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-4-yloxy}-4-hydroxy-6-(1,2,3-trihydroxy-propyl)-tetrahydro-pyran-2-carboxylic acid::CHEMBL175649

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

InChI Key: InChIKey=AIGVRILBLHNYIW-KGIFKBOWSA-N

Data: 4 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50050456   
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/P-selectin glycoprotein ligand 1


(Homo sapiens (Human))		BDBM50050456
PNG
(5-(2-{3,5-Dihydroxy-2-hydroxymethyl-6-[2-hydroxyme...)
Show SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)CO[C@H](CO)[C@H]2O[C@@H]2O[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](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C28H47NO22/c1-7-14(36)16(38)18(40)25(46-7)47-20-11(35)6-45-12(5-31)21(20)48-26-19(41)17(39)23(24(42)49-26)51-28(27(43)44)3-9(33)13(29-8(2)32)22(50-28)15(37)10(34)4-30/h7,9-26,30-31,33-42H,3-6H2,1-2H3,(H,29,32)(H,43,44)/t7-,9-,10+,11-,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25-,26+,28-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Institute of Cancer Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human chimeric Selectin P-Ig

J Med Chem 39: 1339-43 (1996)


Article DOI: 10.1021/jm9506478
BindingDB Entry DOI: 10.7270/Q2513ZWW
More data for this
Ligand-Target Pair
P-selectin/P-selectin glycoprotein ligand 1


(Homo sapiens (Human))		BDBM50050456
PNG
(5-(2-{3,5-Dihydroxy-2-hydroxymethyl-6-[2-hydroxyme...)
Show SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)CO[C@H](CO)[C@H]2O[C@@H]2O[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](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C28H47NO22/c1-7-14(36)16(38)18(40)25(46-7)47-20-11(35)6-45-12(5-31)21(20)48-26-19(41)17(39)23(24(42)49-26)51-28(27(43)44)3-9(33)13(29-8(2)32)22(50-28)15(37)10(34)4-30/h7,9-26,30-31,33-42H,3-6H2,1-2H3,(H,29,32)(H,43,44)/t7-,9-,10+,11-,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25-,26+,28-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Kanebo Ltd.

Curated by ChEMBL


Assay Description
Blocking activity on Selectin P ligand binding

J Med Chem 39: 4547-53 (1996)


Article DOI: 10.1021/jm960134g
BindingDB Entry DOI: 10.7270/Q2CN74KH
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))		BDBM50050456
PNG
(5-(2-{3,5-Dihydroxy-2-hydroxymethyl-6-[2-hydroxyme...)
Show SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)CO[C@H](CO)[C@H]2O[C@@H]2O[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](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C28H47NO22/c1-7-14(36)16(38)18(40)25(46-7)47-20-11(35)6-45-12(5-31)21(20)48-26-19(41)17(39)23(24(42)49-26)51-28(27(43)44)3-9(33)13(29-8(2)32)22(50-28)15(37)10(34)4-30/h7,9-26,30-31,33-42H,3-6H2,1-2H3,(H,29,32)(H,43,44)/t7-,9-,10+,11-,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25-,26+,28-/m0/s1
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n/an/a 2.40E+5n/an/an/an/an/an/a



Institute of Cancer Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human chimeric E-selectin-Ig

J Med Chem 39: 1339-43 (1996)


Article DOI: 10.1021/jm9506478
BindingDB Entry DOI: 10.7270/Q2513ZWW
More data for this
Ligand-Target Pair
Leukocyte adhesion molecule-1


(Homo sapiens (Human))		BDBM50050456
PNG
(5-(2-{3,5-Dihydroxy-2-hydroxymethyl-6-[2-hydroxyme...)
Show SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)CO[C@H](CO)[C@H]2O[C@@H]2O[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](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C28H47NO22/c1-7-14(36)16(38)18(40)25(46-7)47-20-11(35)6-45-12(5-31)21(20)48-26-19(41)17(39)23(24(42)49-26)51-28(27(43)44)3-9(33)13(29-8(2)32)22(50-28)15(37)10(34)4-30/h7,9-26,30-31,33-42H,3-6H2,1-2H3,(H,29,32)(H,43,44)/t7-,9-,10+,11-,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25-,26+,28-/m0/s1
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n/an/a 2.20E+5n/an/an/an/an/an/a



Institute of Cancer Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human chimeric L-selectin-Ig

J Med Chem 39: 1339-43 (1996)


Article DOI: 10.1021/jm9506478
BindingDB Entry DOI: 10.7270/Q2513ZWW
More data for this
Ligand-Target Pair