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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with Target = 'Galectin-3' 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
Galectin-3


(Mus musculus)
BDBM50168907
PNG
(1-(3,5-Dihydroxy-2-hydroxymethyl-6-methylsulfanyl-...)
Show SMILES CCCCNC(=O)c1cn(nn1)C1C(O)C(CO)OC(SC)C1O
Show InChI InChI=1S/C14H24N4O5S/c1-3-4-5-15-13(22)8-6-18(17-16-8)10-11(20)9(7-19)23-14(24-2)12(10)21/h6,9-12,14,19-21H,3-5,7H2,1-2H3,(H,15,22)
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n/an/an/a 1.24E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Dissociation constant for mouse Galectin-3


Citation and Details
More data for this
Ligand-Target Pair
Galectin-3


(Mus musculus)
BDBM50409998
PNG
(CHEMBL2029100)
Show SMILES CS[C@H]1O[C@@H](COC2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](NC(=O)c2ccc3ccccc3c2)[C@@H]1O
Show InChI InChI=1S/C23H29NO10S/c1-35-23-16(26)14(24-20(30)12-7-6-10-4-2-3-5-11(10)8-12)15(25)13(33-23)9-32-22-19(29)17(27)18(28)21(31)34-22/h2-8,13-19,21-23,25-29,31H,9H2,1H3,(H,24,30)/t13-,14+,15-,16-,17+,18+,19+,21+,22?,23+/m0/s1
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n/an/an/a 4.40E+6n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Dissociation constant for mouse Galectin-3


Citation and Details
More data for this
Ligand-Target Pair
Galectin-3


(Mus musculus)
BDBM50168909
PNG
(2-Hydroxymethyl-6-methylsulfanyl-4-(4-phenyl-[1,2,...)
Show SMILES CSC1OC(CO)C(O)C(C1O)n1cc(nn1)-c1ccccc1
Show InChI InChI=1S/C15H19N3O4S/c1-23-15-14(21)12(13(20)11(8-19)22-15)18-7-10(16-17-18)9-5-3-2-4-6-9/h2-7,11-15,19-21H,8H2,1H3
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n/an/an/a 1.47E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Dissociation constant for mouse Galectin-3


Citation and Details
More data for this
Ligand-Target Pair
Galectin-3


(Mus musculus)
BDBM50168910
PNG
(1-(3,5-Dihydroxy-2-hydroxymethyl-6-methylsulfanyl-...)
Show SMILES CSC1OC(CO)C(O)C(C1O)n1cc(nn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C17H22N4O5S/c1-27-17-15(24)13(14(23)12(9-22)26-17)21-8-11(19-20-21)16(25)18-7-10-5-3-2-4-6-10/h2-6,8,12-15,17,22-24H,7,9H2,1H3,(H,18,25)
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n/an/an/a 1.07E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Dissociation constant for mouse Galectin-3


Citation and Details
More data for this
Ligand-Target Pair
Galectin-3


(Mus musculus)
BDBM50168911
PNG
(2-Hydroxymethyl-6-methylsulfanyl-4-(4-propyl-[1,2,...)
Show SMILES CCCc1cn(nn1)C1C(O)C(CO)OC(SC)C1O
Show InChI InChI=1S/C12H21N3O4S/c1-3-4-7-5-15(14-13-7)9-10(17)8(6-16)19-12(20-2)11(9)18/h5,8-12,16-18H,3-4,6H2,1-2H3
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n/an/an/a 4.60E+6n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Dissociation constant for mouse Galectin-3


Citation and Details
More data for this
Ligand-Target Pair
Galectin-3


(Mus musculus)
BDBM50168912
PNG
(1-(3,5-Dihydroxy-2-hydroxymethyl-6-methylsulfanyl-...)
Show SMILES CSC1OC(CO)C(O)C(C1O)n1cc(nn1)C(=O)NCCCO
Show InChI InChI=1S/C13H22N4O6S/c1-24-13-11(21)9(10(20)8(6-19)23-13)17-5-7(15-16-17)12(22)14-3-2-4-18/h5,8-11,13,18-21H,2-4,6H2,1H3,(H,14,22)
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n/an/an/a 3.86E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Dissociation constant for mouse Galectin-3


Citation and Details
More data for this
Ligand-Target Pair
Galectin-3


(Mus musculus)
BDBM50370453
PNG
(LACTOSE | Lactose, anhydrous)
Show SMILES OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
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n/an/an/a 2.22E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Dissociation constant for mouse Galectin-3


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Galectin-3


(Mus musculus)
BDBM50168916
PNG
(1-(3,5-Dihydroxy-2-hydroxymethyl-6-methylsulfanyl-...)
Show SMILES COC(=O)c1cn(nn1)C1C(O)C(CO)OC(SC)C1O
Show InChI InChI=1S/C11H17N3O6S/c1-19-10(18)5-3-14(13-12-5)7-8(16)6(4-15)20-11(21-2)9(7)17/h3,6-9,11,15-17H,4H2,1-2H3
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n/an/an/a 1.41E+6n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Dissociation constant for mouse Galectin-3


Citation and Details
More data for this
Ligand-Target Pair
Galectin-3


(Mus musculus)
BDBM50168914
PNG
(1-(3,5-Dihydroxy-2-hydroxymethyl-6-methylsulfanyl-...)
Show SMILES CNC(=O)c1cn(nn1)C1C(O)C(CO)OC(SC)C1O
Show InChI InChI=1S/C11H18N4O5S/c1-12-10(19)5-3-15(14-13-5)7-8(17)6(4-16)20-11(21-2)9(7)18/h3,6-9,11,16-18H,4H2,1-2H3,(H,12,19)
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n/an/an/a 2.30E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Dissociation constant for mouse Galectin-3


Citation and Details
More data for this
Ligand-Target Pair
Galectin-3


(Mus musculus)
BDBM50168915
PNG
(2-Hydroxymethyl-6-methylsulfanyl-4-[1,2,3]triazol-...)
Show SMILES CSC1OC(CO)C(O)C(C1O)n1ccnn1
Show InChI InChI=1S/C9H15N3O4S/c1-17-9-8(15)6(12-3-2-10-11-12)7(14)5(4-13)16-9/h2-3,5-9,13-15H,4H2,1H3
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n/an/an/a>2.00E+7n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Dissociation constant for mouse Galectin-3


Citation and Details
More data for this
Ligand-Target Pair
Galectin-3


(Mus musculus)
BDBM50168917
PNG
(4-[4-(1-Hydroxy-cyclohexyl)-[1,2,3]triazol-1-yl]-2...)
Show SMILES CSC1OC(CO)C(O)C(C1O)n1cc(nn1)C1(O)CCCCC1
Show InChI InChI=1S/C15H25N3O5S/c1-24-14-13(21)11(12(20)9(8-19)23-14)18-7-10(16-17-18)15(22)5-3-2-4-6-15/h7,9,11-14,19-22H,2-6,8H2,1H3
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n/an/an/a 1.75E+6n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Dissociation constant for mouse Galectin-3


Citation and Details
More data for this
Ligand-Target Pair
Galectin-3


(Mus musculus)
BDBM50168919
PNG
(1-(3,5-Dihydroxy-2-hydroxymethyl-6-methylsulfanyl-...)
Show SMILES CSC1OC(CO)C(O)C(C1O)n1cc(nn1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C16H27N5O6S/c1-28-16-14(24)12(13(23)11(9-22)27-16)21-8-10(18-19-21)15(25)17-2-3-20-4-6-26-7-5-20/h8,11-14,16,22-24H,2-7,9H2,1H3,(H,17,25)
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n/an/an/a 5.71E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Dissociation constant for mouse Galectin-3


Citation and Details
More data for this
Ligand-Target Pair
Galectin-3


(Mus musculus)
BDBM50168920
PNG
(CHEMBL179208 | Naphthalene-2-carboxylic acid (3,5-...)
Show SMILES CSC1OC(CO)C(O)C(NC(=O)c2ccc3ccccc3c2)C1O
Show InChI InChI=1S/C18H21NO5S/c1-25-18-16(22)14(15(21)13(9-20)24-18)19-17(23)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13-16,18,20-22H,9H2,1H3,(H,19,23)
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n/an/an/a 2.72E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Dissociation constant for mouse Galectin-3


Citation and Details
More data for this
Ligand-Target Pair
Galectin-3


(Mus musculus)
BDBM50409997
PNG
(CHEMBL2029101)
Show SMILES CS[C@H]1O[C@@H](COC2O[C@@H](OC([C@H](O)CO)[C@H](O)[C@@H](NC(C)=O)C(C)=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](NC(=O)c2ccc3ccccc3c2)[C@@H]1O
Show InChI InChI=1S/C32H44N2O15S/c1-13(36)20(33-14(2)37)23(40)28(18(38)11-35)48-31-27(44)25(42)26(43)30(49-31)46-12-19-22(39)21(24(41)32(47-19)50-3)34-29(45)17-9-8-15-6-4-5-7-16(15)10-17/h4-10,18-28,30-32,35,38-44H,11-12H2,1-3H3,(H,33,37)(H,34,45)/t18-,19+,20+,21-,22+,23-,24+,25+,26-,27-,28?,30?,31-,32-/m1/s1
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n/an/an/a 6.70E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Dissociation constant for mouse Galectin-3


Citation and Details
More data for this
Ligand-Target Pair
Galectin-3


(Mus musculus)
BDBM50168908
PNG
(CHEMBL175842 | N-(3,5-Dihydroxy-2-hydroxymethyl-6-...)
Show SMILES CSC1OC(CO)C(O)C(NC(=O)c2ccccc2)C1O
Show InChI InChI=1S/C14H19NO5S/c1-21-14-12(18)10(11(17)9(7-16)20-14)15-13(19)8-5-3-2-4-6-8/h2-6,9-12,14,16-18H,7H2,1H3,(H,15,19)
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n/an/an/a 2.69E+6n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Dissociation constant for mouse Galectin-3


Citation and Details
More data for this
Ligand-Target Pair