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PubMed code 29284090

Compile data set for download or QSAR
Found 72 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
Galectin-3


(Homo sapiens (Human))		BDBM50247480
PNG
(CHEMBL4064035)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@H](O)[C@@H](OCc2cc3c(F)c(F)ccc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C30H28F5N3O11S2/c31-13-1-2-17-12(20(13)34)3-11(28(45)47-17)9-46-27-24(42)19(8-40)49-30(26(27)44)51-50-29-25(43)22(23(41)18(7-39)48-29)38-6-16(36-37-38)10-4-14(32)21(35)15(33)5-10/h1-6,18-19,22-27,29-30,39-44H,7-9H2/t18-,19-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1
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n/an/an/a 11n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analy...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247482
PNG
(CHEMBL4065371)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(F)cc2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H30F2N6O8S2/c29-15-5-1-13(2-6-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-46-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-3-7-16(30)8-4-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 2.70n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247506
PNG
(CHEMBL4099402)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C21H23N3O4S/c1-13-7-9-15(10-8-13)29-21-20(27)18(19(26)17(12-25)28-21)24-11-16(22-23-24)14-5-3-2-4-6-14/h2-11,17-21,25-27H,12H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 8.80E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247481
PNG
(CHEMBL4077188)
Show SMILES CCCCNC(=O)c1cn(nn1)[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@@H]1O |r|
Show InChI InChI=1S/C27H34F3N7O9S2/c1-2-3-4-31-25(44)15-8-37(35-33-15)20-22(41)17(10-39)46-27(24(20)43)48-47-26-23(42)19(21(40)16(9-38)45-26)36-7-14(32-34-36)11-5-12(28)18(30)13(29)6-11/h5-8,16-17,19-24,26-27,38-43H,2-4,9-10H2,1H3,(H,31,44)/t16-,17-,19+,20+,21+,22+,23-,24-,26+,27+/m1/s1
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n/an/an/a 6.30E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247472
PNG
(CHEMBL4076261)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(Br)cc2)cc1 |r|
Show InChI InChI=1S/C21H22BrN3O4S/c1-12-2-8-15(9-3-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-4-6-14(22)7-5-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 3.00E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247481
PNG
(CHEMBL4077188)
Show SMILES CCCCNC(=O)c1cn(nn1)[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@@H]1O |r|
Show InChI InChI=1S/C27H34F3N7O9S2/c1-2-3-4-31-25(44)15-8-37(35-33-15)20-22(41)17(10-39)46-27(24(20)43)48-47-26-23(42)19(21(40)16(9-38)45-26)36-7-14(32-34-36)11-5-12(28)18(30)13(29)6-11/h5-8,16-17,19-24,26-27,38-43H,2-4,9-10H2,1H3,(H,31,44)/t16-,17-,19+,20+,21+,22+,23-,24-,26+,27+/m1/s1
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n/an/an/a 19n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analy...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247479
PNG
(CHEMBL4104417)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1cc(F)c(F)c(F)c1 |r|
Show InChI InChI=1S/C28H26F6N6O8S2/c29-11-1-9(2-12(30)19(11)33)15-5-39(37-35-15)21-23(43)17(7-41)47-27(25(21)45)49-50-28-26(46)22(24(44)18(8-42)48-28)40-6-16(36-38-40)10-3-13(31)20(34)14(32)4-10/h1-6,17-18,21-28,41-46H,7-8H2/t17-,18-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 2.30n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247480
PNG
(CHEMBL4064035)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@H](O)[C@@H](OCc2cc3c(F)c(F)ccc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C30H28F5N3O11S2/c31-13-1-2-17-12(20(13)34)3-11(28(45)47-17)9-46-27-24(42)19(8-40)49-30(26(27)44)51-50-29-25(43)22(23(41)18(7-39)48-29)38-6-16(36-37-38)10-4-14(32)21(35)15(33)5-10/h1-6,18-19,22-27,29-30,39-44H,7-9H2/t18-,19-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1
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n/an/an/a 7.50E+3n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247482
PNG
(CHEMBL4065371)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(F)cc2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H30F2N6O8S2/c29-15-5-1-13(2-6-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-46-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-3-7-16(30)8-4-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 27n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247509
PNG
(CHEMBL4063882)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccccc2F)cc1 |r|
Show InChI InChI=1S/C21H22FN3O4S/c1-12-6-8-13(9-7-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)14-4-2-3-5-15(14)22/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 9.20E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Galectin-1


(Homo sapiens (Human))		BDBM50247511
PNG
(CHEMBL4102016)
Show SMILES CCCCNC(=O)c1cn(nn1)[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)C(=O)NCCCC)[C@@H]1O |r|
Show InChI InChI=1S/C26H42N8O10S2/c1-3-5-7-27-23(41)13-9-33(31-29-13)17-19(37)15(11-35)43-25(21(17)39)45-46-26-22(40)18(20(38)16(12-36)44-26)34-10-14(30-32-34)24(42)28-8-6-4-2/h9-10,15-22,25-26,35-40H,3-8,11-12H2,1-2H3,(H,27,41)(H,28,42)/t15-,16-,17+,18+,19+,20+,21-,22-,25+,26+/m1/s1
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n/an/an/a 230n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247509
PNG
(CHEMBL4063882)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccccc2F)cc1 |r|
Show InChI InChI=1S/C21H22FN3O4S/c1-12-6-8-13(9-7-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)14-4-2-3-5-15(14)22/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 1.90E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247498
PNG
(CHEMBL4063369)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(Cl)c2)cc1 |r|
Show InChI InChI=1S/C21H22ClN3O4S/c1-12-5-7-15(8-6-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-3-2-4-14(22)9-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 1.00E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247483
PNG
(CHEMBL4085600)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(F)c2)[C@H](O)[C@@H](OCc2cc3c(F)c(F)ccc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C30H30F3N3O11S2/c31-14-3-1-2-12(6-14)17-8-36(35-34-17)22-23(39)19(9-37)46-29(25(22)41)48-49-30-26(42)27(24(40)20(10-38)47-30)44-11-13-7-15-18(45-28(13)43)5-4-16(32)21(15)33/h1-8,19-20,22-27,29-30,37-42H,9-11H2/t19-,20-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1
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n/an/an/a 30n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analy...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247484
PNG
(CHEMBL4075335)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccccc2F)[C@H](O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C20H26FN3O9S2/c21-9-4-2-1-3-8(9)10-5-24(23-22-10)13-14(27)11(6-25)32-19(16(13)29)34-35-20-18(31)17(30)15(28)12(7-26)33-20/h1-5,11-20,25-31H,6-7H2/t11-,12-,13+,14+,15+,16-,17+,18-,19+,20+/m1/s1
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n/an/an/a 7.40E+3n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analy...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247478
PNG
(CHEMBL4066068)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)cc(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C28H28F4N6O8S2/c29-13-1-11(2-14(30)5-13)17-7-37(35-33-17)21-23(41)19(9-39)45-27(25(21)43)47-48-28-26(44)22(24(42)20(10-40)46-28)38-8-18(34-36-38)12-3-15(31)6-16(32)4-12/h1-8,19-28,39-44H,9-10H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a<1n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247501
PNG
(CHEMBL4079107)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C12H22O10S2/c13-1-3-5(15)7(17)9(19)11(21-3)23-24-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1
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n/an/an/a 4.90E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247507
PNG
(CHEMBL4096039)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)cc1 |r|
Show InChI InChI=1S/C21H20F3N3O4S/c1-10-2-4-12(5-3-10)32-21-20(30)18(19(29)16(9-28)31-21)27-8-15(25-26-27)11-6-13(22)17(24)14(23)7-11/h2-8,16,18-21,28-30H,9H2,1H3/t16-,18+,19+,20-,21+/m1/s1
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n/an/an/a 1.80E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247476
PNG
(CHEMBL4091143)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1cccc(F)c1 |r|
Show InChI InChI=1S/C28H30F2N6O8S2/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-46-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 12n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247479
PNG
(CHEMBL4104417)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1cc(F)c(F)c(F)c1 |r|
Show InChI InChI=1S/C28H26F6N6O8S2/c29-11-1-9(2-12(30)19(11)33)15-5-39(37-35-15)21-23(43)17(7-41)47-27(25(21)45)49-50-28-26(46)22(24(44)18(8-42)48-28)40-6-16(36-38-40)10-3-13(31)20(34)14(32)4-10/h1-6,17-18,21-28,41-46H,7-8H2/t17-,18-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 69n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247480
PNG
(CHEMBL4064035)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@H](O)[C@@H](OCc2cc3c(F)c(F)ccc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C30H28F5N3O11S2/c31-13-1-2-17-12(20(13)34)3-11(28(45)47-17)9-46-27-24(42)19(8-40)49-30(26(27)44)51-50-29-25(43)22(23(41)18(7-39)48-29)38-6-16(36-37-38)10-4-14(32)21(35)15(33)5-10/h1-6,18-19,22-27,29-30,39-44H,7-9H2/t18-,19-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1
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n/an/an/a 3.40E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247504
PNG
(CHEMBL4101888)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C21H22FN3O4S/c1-12-2-8-15(9-3-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-4-6-14(22)7-5-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 3.10E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Galectin-3


(Homo sapiens (Human))		BDBM50247511
PNG
(CHEMBL4102016)
Show SMILES CCCCNC(=O)c1cn(nn1)[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)C(=O)NCCCC)[C@@H]1O |r|
Show InChI InChI=1S/C26H42N8O10S2/c1-3-5-7-27-23(41)13-9-33(31-29-13)17-19(37)15(11-35)43-25(21(17)39)45-46-26-22(40)18(20(38)16(12-36)44-26)34-10-14(30-32-34)24(42)28-8-6-4-2/h9-10,15-22,25-26,35-40H,3-8,11-12H2,1-2H3,(H,27,41)(H,28,42)/t15-,16-,17+,18+,19+,20+,21-,22-,25+,26+/m1/s1
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n/an/an/a 99n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247474
PNG
(CHEMBL4086521)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(CNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)nn1 |r|
Show InChI InChI=1S/C44H40FN7O14S2/c45-21-3-1-2-19(10-21)29-16-52(50-48-29)35-37(58)33(18-54)65-43(39(35)60)68-67-42-38(59)34(36(57)32(17-53)64-42)51-15-22(47-49-51)14-46-40(61)20-4-7-26-25(11-20)41(62)66-44(26)27-8-5-23(55)12-30(27)63-31-13-24(56)6-9-28(31)44/h1-13,15-16,32-39,42-43,53-60H,14,17-18H2,(H,46,61)/t32-,33-,34+,35+,36+,37+,38-,39-,42+,43+/m1/s1
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n/an/an/a 28n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin-3 expressed in Escherichia coli BL21(DE3) in presence of BSA by direct fluorescence polarization titration assay

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247474
PNG
(CHEMBL4086521)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(CNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)nn1 |r|
Show InChI InChI=1S/C44H40FN7O14S2/c45-21-3-1-2-19(10-21)29-16-52(50-48-29)35-37(58)33(18-54)65-43(39(35)60)68-67-42-38(59)34(36(57)32(17-53)64-42)51-15-22(47-49-51)14-46-40(61)20-4-7-26-25(11-20)41(62)66-44(26)27-8-5-23(55)12-30(27)63-31-13-24(56)6-9-28(31)44/h1-13,15-16,32-39,42-43,53-60H,14,17-18H2,(H,46,61)/t32-,33-,34+,35+,36+,37+,38-,39-,42+,43+/m1/s1
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n/an/an/a 390n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin-1 expressed in Escherichia coli XL1 blue in presence of BSA by direct fluorescence polarization titration assay

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247475
PNG
(CHEMBL4071878)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(CNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)nn1 |r|
Show InChI InChI=1S/C44H38F3N7O14S2/c45-26-8-18(9-27(46)33(26)47)28-14-54(52-50-28)35-37(60)32(16-56)67-43(39(35)62)70-69-42-38(61)34(36(59)31(15-55)66-42)53-13-19(49-51-53)12-48-40(63)17-1-4-23-22(7-17)41(64)68-44(23)24-5-2-20(57)10-29(24)65-30-11-21(58)3-6-25(30)44/h1-11,13-14,31-32,34-39,42-43,55-62H,12,15-16H2,(H,48,63)/t31-,32-,34+,35+,36+,37+,38-,39-,42+,43+/m1/s1
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n/an/an/a 500n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin-1 expressed in Escherichia coli XL1 blue in presence of BSA by direct fluorescence polarization titration assay

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247478
PNG
(CHEMBL4066068)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)cc(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C28H28F4N6O8S2/c29-13-1-11(2-14(30)5-13)17-7-37(35-33-17)21-23(41)19(9-39)45-27(25(21)43)47-48-28-26(44)22(24(42)20(10-40)46-28)38-8-18(34-36-38)12-3-15(31)6-16(32)4-12/h1-8,19-28,39-44H,9-10H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 3.20n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analy...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247484
PNG
(CHEMBL4075335)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccccc2F)[C@H](O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C20H26FN3O9S2/c21-9-4-2-1-3-8(9)10-5-24(23-22-10)13-14(27)11(6-25)32-19(16(13)29)34-35-20-18(31)17(30)15(28)12(7-26)33-20/h1-5,11-20,25-31H,6-7H2/t11-,12-,13+,14+,15+,16-,17+,18-,19+,20+/m1/s1
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n/an/an/a 2.14E+3n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247483
PNG
(CHEMBL4085600)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(F)c2)[C@H](O)[C@@H](OCc2cc3c(F)c(F)ccc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C30H30F3N3O11S2/c31-14-3-1-2-12(6-14)17-8-36(35-34-17)22-23(39)19(9-37)46-29(25(22)41)48-49-30-26(42)27(24(40)20(10-38)47-30)44-11-13-7-15-18(45-28(13)43)5-4-16(32)21(15)33/h1-8,19-20,22-27,29-30,37-42H,9-11H2/t19-,20-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1
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n/an/an/a 1.20E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247502
PNG
(CHEMBL4077748)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4c(F)c(F)ccc4oc3=O)[C@H]2O)[C@H](O)[C@@H](OCc2cc3c(F)c(F)ccc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C32H30F4O14S2/c33-15-1-3-17-13(21(15)35)5-11(29(43)47-17)9-45-27-23(39)19(7-37)49-31(25(27)41)51-52-32-26(42)28(24(40)20(8-38)50-32)46-10-12-6-14-18(48-30(12)44)4-2-16(34)22(14)36/h1-6,19-20,23-28,31-32,37-42H,7-10H2/t19-,20-,23+,24+,25-,26-,27+,28+,31+,32+/m1/s1
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n/an/an/a 3.90E+3n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247503
PNG
(CHEMBL4083889)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(F)c(F)c2)cc1 |r|
Show InChI InChI=1S/C21H21F2N3O4S/c1-11-2-5-13(6-3-11)31-21-20(29)18(19(28)17(10-27)30-21)26-9-16(24-25-26)12-4-7-14(22)15(23)8-12/h2-9,17-21,27-29H,10H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 8.80E+3n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Galectin-1


(Homo sapiens (Human))		BDBM50247510
PNG
(CHEMBL4068730)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)cc(F)c2)cc1 |r|
Show InChI InChI=1S/C21H21F2N3O4S/c1-11-2-4-15(5-3-11)31-21-20(29)18(19(28)17(10-27)30-21)26-9-16(24-25-26)12-6-13(22)8-14(23)7-12/h2-9,17-21,27-29H,10H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 2.90E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247507
PNG
(CHEMBL4096039)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)cc1 |r|
Show InChI InChI=1S/C21H20F3N3O4S/c1-10-2-4-12(5-3-10)32-21-20(30)18(19(29)16(9-28)31-21)27-8-15(25-26-27)11-6-13(22)17(24)14(23)7-11/h2-8,16,18-21,28-30H,9H2,1H3/t16-,18+,19+,20-,21+/m1/s1
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n/an/an/a 5.20E+3n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Galectin-1


(Homo sapiens (Human))		BDBM50247505
PNG
(CHEMBL4091660)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(F)c2)cc1 |r|
Show InChI InChI=1S/C21H22FN3O4S/c1-12-5-7-15(8-6-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-3-2-4-14(22)9-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 1.80E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247508
PNG
(CHEMBL4063146)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C21H22ClN3O4S/c1-12-2-8-15(9-3-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-4-6-14(22)7-5-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 6.80E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247501
PNG
(CHEMBL4079107)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C12H22O10S2/c13-1-3-5(15)7(17)9(19)11(21-3)23-24-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1
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n/an/an/a 2.40E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247500
PNG
(CHEMBL4064722)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C13H18O5S/c1-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)18-13/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12-,13+/m1/s1
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n/an/an/a 1.10E+6n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247508
PNG
(CHEMBL4063146)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C21H22ClN3O4S/c1-12-2-8-15(9-3-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-4-6-14(22)7-5-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 1.90E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247478
PNG
(CHEMBL4066068)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)cc(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C28H28F4N6O8S2/c29-13-1-11(2-14(30)5-13)17-7-37(35-33-17)21-23(41)19(9-39)45-27(25(21)43)47-48-28-26(44)22(24(42)20(10-40)46-28)38-8-18(34-36-38)12-3-15(31)6-16(32)4-12/h1-8,19-28,39-44H,9-10H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 1.60n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247482
PNG
(CHEMBL4065371)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(F)cc2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H30F2N6O8S2/c29-15-5-1-13(2-6-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-46-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-3-7-16(30)8-4-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 21n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analy...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247475
PNG
(CHEMBL4071878)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(CNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)nn1 |r|
Show InChI InChI=1S/C44H38F3N7O14S2/c45-26-8-18(9-27(46)33(26)47)28-14-54(52-50-28)35-37(60)32(16-56)67-43(39(35)62)70-69-42-38(61)34(36(59)31(15-55)66-42)53-13-19(49-51-53)12-48-40(63)17-1-4-23-22(7-17)41(64)68-44(23)24-5-2-20(57)10-29(24)65-30-11-21(58)3-6-25(30)44/h1-11,13-14,31-32,34-39,42-43,55-62H,12,15-16H2,(H,48,63)/t31-,32-,34+,35+,36+,37+,38-,39-,42+,43+/m1/s1
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n/an/an/a 8.70n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin-3 expressed in Escherichia coli BL21(DE3) in presence of BSA by direct fluorescence polarization titration assay

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247479
PNG
(CHEMBL4104417)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1cc(F)c(F)c(F)c1 |r|
Show InChI InChI=1S/C28H26F6N6O8S2/c29-11-1-9(2-12(30)19(11)33)15-5-39(37-35-15)21-23(43)17(7-41)47-27(25(21)45)49-50-28-26(46)22(24(44)18(8-42)48-28)40-6-16(36-38-40)10-3-13(31)20(34)14(32)4-10/h1-6,17-18,21-28,41-46H,7-8H2/t17-,18-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 1.70n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analy...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247479
PNG
(CHEMBL4104417)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1cc(F)c(F)c(F)c1 |r|
Show InChI InChI=1S/C28H26F6N6O8S2/c29-11-1-9(2-12(30)19(11)33)15-5-39(37-35-15)21-23(43)17(7-41)47-27(25(21)45)49-50-28-26(46)22(24(44)18(8-42)48-28)40-6-16(36-38-40)10-3-13(31)20(34)14(32)4-10/h1-6,17-18,21-28,41-46H,7-8H2/t17-,18-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a<1n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247485
PNG
(CHEMBL4072396)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(F)c(C)c2)cc1 |r|
Show InChI InChI=1S/C22H24FN3O4S/c1-12-3-6-15(7-4-12)31-22-21(29)19(20(28)18(11-27)30-22)26-10-17(24-25-26)14-5-8-16(23)13(2)9-14/h3-10,18-22,27-29H,11H2,1-2H3/t18-,19+,20+,21-,22+/m1/s1
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n/an/an/a 2.30E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Galectin-3


(Homo sapiens (Human))		BDBM50247500
PNG
(CHEMBL4064722)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C13H18O5S/c1-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)18-13/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12-,13+/m1/s1
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n/an/an/a 2.30E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247481
PNG
(CHEMBL4077188)
Show SMILES CCCCNC(=O)c1cn(nn1)[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@@H]1O |r|
Show InChI InChI=1S/C27H34F3N7O9S2/c1-2-3-4-31-25(44)15-8-37(35-33-15)20-22(41)17(10-39)46-27(24(20)43)48-47-26-23(42)19(21(40)16(9-38)45-26)36-7-14(32-34-36)11-5-12(28)18(30)13(29)6-11/h5-8,16-17,19-24,26-27,38-43H,2-4,9-10H2,1H3,(H,31,44)/t16-,17-,19+,20+,21+,22+,23-,24-,26+,27+/m1/s1
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n/an/an/a 2.40E+3n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247485
PNG
(CHEMBL4072396)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(F)c(C)c2)cc1 |r|
Show InChI InChI=1S/C22H24FN3O4S/c1-12-3-6-15(7-4-12)31-22-21(29)19(20(28)18(11-27)30-22)26-10-17(24-25-26)14-5-8-16(23)13(2)9-14/h3-10,18-22,27-29H,11H2,1-2H3/t18-,19+,20+,21-,22+/m1/s1
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n/an/an/a 1.70E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247478
PNG
(CHEMBL4066068)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)cc(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C28H28F4N6O8S2/c29-13-1-11(2-14(30)5-13)17-7-37(35-33-17)21-23(41)19(9-39)45-27(25(21)43)47-48-28-26(44)22(24(42)20(10-40)46-28)38-8-18(34-36-38)12-3-15(31)6-16(32)4-12/h1-8,19-28,39-44H,9-10H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 63n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247480
PNG
(CHEMBL4064035)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@H](O)[C@@H](OCc2cc3c(F)c(F)ccc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C30H28F5N3O11S2/c31-13-1-2-17-12(20(13)34)3-11(28(45)47-17)9-46-27-24(42)19(8-40)49-30(26(27)44)51-50-29-25(43)22(23(41)18(7-39)48-29)38-6-16(36-37-38)10-4-14(32)21(35)15(33)5-10/h1-6,18-19,22-27,29-30,39-44H,7-9H2/t18-,19-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1
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n/an/an/a 4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247483
PNG
(CHEMBL4085600)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(F)c2)[C@H](O)[C@@H](OCc2cc3c(F)c(F)ccc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C30H30F3N3O11S2/c31-14-3-1-2-12(6-14)17-8-36(35-34-17)22-23(39)19(9-37)46-29(25(22)41)48-49-30-26(42)27(24(40)20(10-38)47-30)44-11-13-7-15-18(45-28(13)43)5-4-16(32)21(15)33/h1-8,19-20,22-27,29-30,37-42H,9-11H2/t19-,20-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1
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n/an/an/a 27n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247481
PNG
(CHEMBL4077188)
Show SMILES CCCCNC(=O)c1cn(nn1)[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@@H]1O |r|
Show InChI InChI=1S/C27H34F3N7O9S2/c1-2-3-4-31-25(44)15-8-37(35-33-15)20-22(41)17(10-39)46-27(24(20)43)48-47-26-23(42)19(21(40)16(9-38)45-26)36-7-14(32-34-36)11-5-12(28)18(30)13(29)6-11/h5-8,16-17,19-24,26-27,38-43H,2-4,9-10H2,1H3,(H,31,44)/t16-,17-,19+,20+,21+,22+,23-,24-,26+,27+/m1/s1
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n/an/an/a 15n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247499
PNG
(CHEMBL4064048)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(Cl)c(Cl)c2)cc1 |r|
Show InChI InChI=1S/C21H21Cl2N3O4S/c1-11-2-5-13(6-3-11)31-21-20(29)18(19(28)17(10-27)30-21)26-9-16(24-25-26)12-4-7-14(22)15(23)8-12/h2-9,17-21,27-29H,10H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 1.40E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247482
PNG
(CHEMBL4065371)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(F)cc2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H30F2N6O8S2/c29-15-5-1-13(2-6-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-46-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-3-7-16(30)8-4-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247502
PNG
(CHEMBL4077748)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4c(F)c(F)ccc4oc3=O)[C@H]2O)[C@H](O)[C@@H](OCc2cc3c(F)c(F)ccc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C32H30F4O14S2/c33-15-1-3-17-13(21(15)35)5-11(29(43)47-17)9-45-27-23(39)19(7-37)49-31(25(27)41)51-52-32-26(42)28(24(40)20(8-38)50-32)46-10-12-6-14-18(48-30(12)44)4-2-16(34)22(14)36/h1-6,19-20,23-28,31-32,37-42H,7-10H2/t19-,20-,23+,24+,25-,26-,27+,28+,31+,32+/m1/s1
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n/an/an/a 57n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247504
PNG
(CHEMBL4101888)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C21H22FN3O4S/c1-12-2-8-15(9-3-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-4-6-14(22)7-5-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 1.40E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247506
PNG
(CHEMBL4099402)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C21H23N3O4S/c1-13-7-9-15(10-8-13)29-21-20(27)18(19(26)17(12-25)28-21)24-11-16(22-23-24)14-5-3-2-4-6-14/h2-11,17-21,25-27H,12H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 2.20E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247499
PNG
(CHEMBL4064048)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(Cl)c(Cl)c2)cc1 |r|
Show InChI InChI=1S/C21H21Cl2N3O4S/c1-11-2-5-13(6-3-11)31-21-20(29)18(19(28)17(10-27)30-21)26-9-16(24-25-26)12-4-7-14(22)15(23)8-12/h2-9,17-21,27-29H,10H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 1.20E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247483
PNG
(CHEMBL4085600)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(F)c2)[C@H](O)[C@@H](OCc2cc3c(F)c(F)ccc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C30H30F3N3O11S2/c31-14-3-1-2-12(6-14)17-8-36(35-34-17)22-23(39)19(9-37)46-29(25(22)41)48-49-30-26(42)27(24(40)20(10-38)47-30)44-11-13-7-15-18(45-28(13)43)5-4-16(32)21(15)33/h1-8,19-20,22-27,29-30,37-42H,9-11H2/t19-,20-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1
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n/an/an/a 2.60E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247510
PNG
(CHEMBL4068730)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)cc(F)c2)cc1 |r|
Show InChI InChI=1S/C21H21F2N3O4S/c1-11-2-4-15(5-3-11)31-21-20(29)18(19(28)17(10-27)30-21)26-9-16(24-25-26)12-6-13(22)8-14(23)7-12/h2-9,17-21,27-29H,10H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 1.50E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Galectin-1


(Homo sapiens (Human))		BDBM50247473
PNG
(CHEMBL4093346)
Show SMILES CCCCNC(=O)c1cn(nn1)[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4c(F)c(F)ccc4oc3=O)[C@H]2O)[C@@H]1O |r|
Show InChI InChI=1S/C29H36F2N4O12S2/c1-2-3-6-32-26(42)15-8-35(34-33-15)20-21(38)17(9-36)46-28(23(20)40)48-49-29-24(41)25(22(39)18(10-37)47-29)44-11-12-7-13-16(45-27(12)43)5-4-14(30)19(13)31/h4-5,7-8,17-18,20-25,28-29,36-41H,2-3,6,9-11H2,1H3,(H,32,42)/t17-,18-,20+,21+,22+,23-,24-,25+,28+,29+/m1/s1
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n/an/an/a 6.60E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247476
PNG
(CHEMBL4091143)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1cccc(F)c1 |r|
Show InChI InChI=1S/C28H30F2N6O8S2/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-46-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 8.70n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analy...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247477
PNG
(CHEMBL4102995)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(F)c(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C28H28F4N6O8S2/c29-13-3-1-11(5-15(13)31)17-7-37(35-33-17)21-23(41)19(9-39)45-27(25(21)43)47-48-28-26(44)22(24(42)20(10-40)46-28)38-8-18(34-36-38)12-2-4-14(30)16(32)6-12/h1-8,19-28,39-44H,9-10H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 2.90n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analy...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247476
PNG
(CHEMBL4091143)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1cccc(F)c1 |r|
Show InChI InChI=1S/C28H30F2N6O8S2/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-46-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 2.30n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247477
PNG
(CHEMBL4102995)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(F)c(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C28H28F4N6O8S2/c29-13-3-1-11(5-15(13)31)17-7-37(35-33-17)21-23(41)19(9-39)45-27(25(21)43)47-48-28-26(44)22(24(42)20(10-40)46-28)38-8-18(34-36-38)12-2-4-14(30)16(32)6-12/h1-8,19-28,39-44H,9-10H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a<1n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247498
PNG
(CHEMBL4063369)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(Cl)c2)cc1 |r|
Show InChI InChI=1S/C21H22ClN3O4S/c1-12-5-7-15(8-6-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-3-2-4-14(22)9-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 4.40E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247472
PNG
(CHEMBL4076261)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(Br)cc2)cc1 |r|
Show InChI InChI=1S/C21H22BrN3O4S/c1-12-2-8-15(9-3-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-4-6-14(22)7-5-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 4.40E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247477
PNG
(CHEMBL4102995)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(F)c(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C28H28F4N6O8S2/c29-13-3-1-11(5-15(13)31)17-7-37(35-33-17)21-23(41)19(9-39)45-27(25(21)43)47-48-28-26(44)22(24(42)20(10-40)46-28)38-8-18(34-36-38)12-2-4-14(30)16(32)6-12/h1-8,19-28,39-44H,9-10H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 1.10n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247503
PNG
(CHEMBL4083889)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(F)c(F)c2)cc1 |r|
Show InChI InChI=1S/C21H21F2N3O4S/c1-11-2-5-13(6-3-11)31-21-20(29)18(19(28)17(10-27)30-21)26-9-16(24-25-26)12-4-7-14(22)15(23)8-12/h2-9,17-21,27-29H,10H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 5.30E+5n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50247477
PNG
(CHEMBL4102995)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(F)c(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C28H28F4N6O8S2/c29-13-3-1-11(5-15(13)31)17-7-37(35-33-17)21-23(41)19(9-39)45-27(25(21)43)47-48-28-26(44)22(24(42)20(10-40)46-28)38-8-18(34-36-38)12-2-4-14(30)16(32)6-12/h1-8,19-28,39-44H,9-10H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a<10n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247505
PNG
(CHEMBL4091660)
Show SMILES Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(F)c2)cc1 |r|
Show InChI InChI=1S/C21H22FN3O4S/c1-12-5-7-15(8-6-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-3-2-4-14(22)9-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
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n/an/an/a 2.20E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Galectin-3


(Homo sapiens (Human))		BDBM50247476
PNG
(CHEMBL4091143)
Show SMILES OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1cccc(F)c1 |r|
Show InChI InChI=1S/C28H30F2N6O8S2/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-46-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
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n/an/an/a 2.30n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50247473
PNG
(CHEMBL4093346)
Show SMILES CCCCNC(=O)c1cn(nn1)[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4c(F)c(F)ccc4oc3=O)[C@H]2O)[C@@H]1O |r|
Show InChI InChI=1S/C29H36F2N4O12S2/c1-2-3-6-32-26(42)15-8-35(34-33-15)20-21(38)17(9-36)46-28(23(20)40)48-49-29-24(41)25(22(39)18(10-37)47-29)44-11-12-7-13-16(45-27(12)43)5-4-14(30)19(13)31/h4-5,7-8,17-18,20-25,28-29,36-41H,2-3,6,9-11H2,1H3,(H,32,42)/t17-,18-,20+,21+,22+,23-,24-,25+,28+,29+/m1/s1
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n/an/an/a 4.70E+4n/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-...

J Med Chem 61: 1164-1175 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01626
BindingDB Entry DOI: 10.7270/Q2794743
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%