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Compile Data Set for Download or QSAR

Found 191 hits with Last Name = 'gerber-lemaire' and Initial = 's'   
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
Prolyl endopeptidase


(Sus scrofa)
BDBM50155838
PNG
((S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbo...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
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0.0230n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of pig POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prolyl endopeptidase


(Bos taurus)
BDBM50038879
PNG
((S)-2-(2-Formyl-pyrrolidine-1-carbonyl)-pyrrolidin...)
Show SMILES O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
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0.210n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prolyl endopeptidase


(Mus musculus)
BDBM50038879
PNG
((S)-2-(2-Formyl-pyrrolidine-1-carbonyl)-pyrrolidin...)
Show SMILES O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prolyl endopeptidase


(Sus scrofa)
BDBM50170682
PNG
((S)-1-((S)-1-(3-((S)-2-(cyclopentanecarbonyl)pyrro...)
Show SMILES O=C(C1CCCC1)[C@@H]1CCCN1C(=O)c1cccc(c1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C28H34N4O4/c29-18-22-11-4-14-30(22)28(36)24-13-6-16-32(24)27(35)21-10-3-9-20(17-21)26(34)31-15-5-12-23(31)25(33)19-7-1-2-8-19/h3,9-10,17,19,22-24H,1-2,4-8,11-16H2/t22-,23-,24-/m0/s1
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0.360n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of pig brain POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Flavobacterium meningosepticum)
BDBM50038879
PNG
((S)-2-(2-Formyl-pyrrolidine-1-carbonyl)-pyrrolidin...)
Show SMILES O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Flavobacterium meningosepticum POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Rattus norvegicus)
BDBM50038881
PNG
(CHEMBL294803 | Y-29794 | [2-(8-Dimethylamino-octyl...)
Show SMILES CC(C)c1ccc(C(=O)c2cccs2)c(SCCCCCCCCN(C)C)n1
Show InChI InChI=1S/C23H34N2OS2/c1-18(2)20-14-13-19(22(26)21-12-11-17-27-21)23(24-20)28-16-10-8-6-5-7-9-15-25(3)4/h11-14,17-18H,5-10,15-16H2,1-4H3
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0.950n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of POP in rat brain homogenate


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Rattus norvegicus)
BDBM50316818
PNG
(((2S,3aS,7aS)-1-((1R,2R)-2-phenylcyclopropanecarbo...)
Show SMILES O=C([C@@H]1C[C@H]1c1ccccc1)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)N1CCSC1 |r|
Show InChI InChI=1S/C22H28N2O2S/c25-21(18-13-17(18)15-6-2-1-3-7-15)24-19-9-5-4-8-16(19)12-20(24)22(26)23-10-11-27-14-23/h1-3,6-7,16-20H,4-5,8-14H2/t16-,17-,18+,19-,20-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
inhibition of rat cortex POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50316818
PNG
(((2S,3aS,7aS)-1-((1R,2R)-2-phenylcyclopropanecarbo...)
Show SMILES O=C([C@@H]1C[C@H]1c1ccccc1)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)N1CCSC1 |r|
Show InChI InChI=1S/C22H28N2O2S/c25-21(18-13-17(18)15-6-2-1-3-7-15)24-19-9-5-4-8-16(19)12-20(24)22(26)23-10-11-27-14-23/h1-3,6-7,16-20H,4-5,8-14H2/t16-,17-,18+,19-,20-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50200729
PNG
((R)-1-(2-(2,5-dichlorobenzamido)acetyl)pyrrolidin-...)
Show SMILES OB(O)[C@@H]1CCCN1C(=O)CNC(=O)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C13H15BCl2N2O4/c15-8-3-4-10(16)9(6-8)13(20)17-7-12(19)18-5-1-2-11(18)14(21)22/h3-4,6,11,21-22H,1-2,5,7H2,(H,17,20)/t11-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of recombinant POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Mus musculus)
BDBM50316840
PNG
((R)-benzyl 2-((S)-2-formylpyrrolidine-1-carbonyl)i...)
Show SMILES O=C[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C22H22N2O4/c25-14-18-10-6-12-23(18)21(26)20-13-17-9-4-5-11-19(17)24(20)22(27)28-15-16-7-2-1-3-8-16/h1-5,7-9,11,14,18,20H,6,10,12-13,15H2/t18-,20+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Mus musculus)
BDBM50279826
PNG
((1S,2S)-2-((S)-2-Formyl-pyrrolidine-1-carbonyl)-cy...)
Show SMILES O=C[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C20H25NO4/c22-13-16-9-6-12-21(16)19(23)17-10-4-5-11-18(17)20(24)25-14-15-7-2-1-3-8-15/h1-3,7-8,13,16-18H,4-6,9-12,14H2/t16-,17-,18-/m0/s1
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3n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Bos taurus)
BDBM50316839
PNG
((S)-benzyl 2-((S)-2-formylpyrrolidine-1-carbonyl)-...)
Show SMILES O=C[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C18H20N2O5/c21-11-14-7-4-10-19(14)17(23)15-8-9-16(22)20(15)18(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,11,14-15H,4,7-10,12H2/t14-,15-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Rattus norvegicus)
BDBM50316819
PNG
((S)-1-(4-(4-chlorobenzylamino)-4-oxobutanoyl)pyrro...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)NCc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C16H19ClN2O4/c17-12-5-3-11(4-6-12)10-18-14(20)7-8-15(21)19-9-1-2-13(19)16(22)23/h3-6,13H,1-2,7-10H2,(H,18,20)(H,22,23)/t13-/m0/s1
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12n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
inhibition of rat cortex POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
alpha-1,2-Mannosidase


(Glycine max)
BDBM50168997
PNG
(4-Fluoro-benzoic acid 2-[((2R,3R,4S)-3,4-dihydroxy...)
Show SMILES O[C@H]1CN[C@H](CNC(COC(=O)c2ccc(F)cc2)c2ccccc2)[C@H]1O
Show InChI InChI=1S/C20H23FN2O4/c21-15-8-6-14(7-9-15)20(26)27-12-17(13-4-2-1-3-5-13)22-10-16-19(25)18(24)11-23-16/h1-9,16-19,22-25H,10-12H2/t16-,17?,18+,19-/m1/s1
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19n/an/an/an/an/an/an/an/a



Institute of Chemical Sciences and Engineering

Curated by ChEMBL


Assay Description
Binding affinity against alpha-Mannosidase isolated from Jack bean


J Med Chem 48: 4237-46 (2005)


Article DOI: 10.1021/jm0409019
BindingDB Entry DOI: 10.7270/Q24J0DNV
More data for this
Ligand-Target Pair
Prolyl endopeptidase FAP


(Homo sapiens (Human))
BDBM50200730
PNG
((R)-1-(2-acetamidoacetyl)pyrrolidin-2-ylboronic ac...)
Show SMILES CC(=O)NCC(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C8H15BN2O4/c1-6(12)10-5-8(13)11-4-2-3-7(11)9(14)15/h7,14-15H,2-5H2,1H3,(H,10,12)/t7-/m0/s1
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23n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of recombinant FAPalpha


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Prolyl endopeptidase FAP


(Homo sapiens (Human))
BDBM50200729
PNG
((R)-1-(2-(2,5-dichlorobenzamido)acetyl)pyrrolidin-...)
Show SMILES OB(O)[C@@H]1CCCN1C(=O)CNC(=O)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C13H15BCl2N2O4/c15-8-3-4-10(16)9(6-8)13(20)17-7-12(19)18-5-1-2-11(18)14(21)22/h3-4,6,11,21-22H,1-2,5,7H2,(H,17,20)/t11-/m0/s1
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29n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of recombinant FAPalpha


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Mus musculus)
BDBM50316836
PNG
((9H-fluoren-9-yl)methyl(S)-1-((S)-2-cyanopyrrolidi...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#8]-[#6]-[#6]-1-c2ccccc2-c2ccccc-12)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1C#N |r|
Show InChI InChI=1S/C26H30N6O3/c27-15-17-7-6-14-32(17)24(33)23(12-5-13-30-25(28)29)31-26(34)35-16-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-4,8-11,17,22-23H,5-7,12-14,16H2,(H,31,34)(H4,28,29,30)/t17-,23-/m0/s1
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33n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Bos taurus)
BDBM50316835
PNG
((S)-benzyl 2-(thiazolidine-3-carbonyl)pyrrolidine-...)
Show SMILES O=C(OCc1ccccc1)N1CCC[C@H]1C(=O)N1CCSC1 |r|
Show InChI InChI=1S/C16H20N2O3S/c19-15(17-9-10-22-12-17)14-7-4-8-18(14)16(20)21-11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-/m0/s1
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39n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
alpha-1,2-Mannosidase


(Glycine max)
BDBM50168988
PNG
((2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO...)
Show SMILES OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1 |r|
Show InChI InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1
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135n/an/an/an/an/an/an/an/a



Institute of Chemical Sciences and Engineering

Curated by ChEMBL


Assay Description
Binding affinity towards alpha-Mannosidase isolated from Jack bean


J Med Chem 48: 4237-46 (2005)


Article DOI: 10.1021/jm0409019
BindingDB Entry DOI: 10.7270/Q24J0DNV
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50200730
PNG
((R)-1-(2-acetamidoacetyl)pyrrolidin-2-ylboronic ac...)
Show SMILES CC(=O)NCC(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C8H15BN2O4/c1-6(12)10-5-8(13)11-4-2-3-7(11)9(14)15/h7,14-15H,2-5H2,1H3,(H,10,12)/t7-/m0/s1
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211n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of recombinant POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50200730
PNG
((R)-1-(2-acetamidoacetyl)pyrrolidin-2-ylboronic ac...)
Show SMILES CC(=O)NCC(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C8H15BN2O4/c1-6(12)10-5-8(13)11-4-2-3-7(11)9(14)15/h7,14-15H,2-5H2,1H3,(H,10,12)/t7-/m0/s1
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377n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of recombinant DPP4


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Lysosomal alpha-mannosidase


(Homo sapiens (Human))
BDBM50263049
PNG
((3R,4R,5R)-3,4-dihydroxy-5-(((R)-2-hydroxy-1-pheny...)
Show SMILES CN1[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@@H](O)C1=O |r|
Show InChI InChI=1S/C14H20N2O4/c1-16-11(12(18)13(19)14(16)20)7-15-10(8-17)9-5-3-2-4-6-9/h2-6,10-13,15,17-19H,7-8H2,1H3/t10-,11+,12+,13+/m0/s1
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550n/an/an/an/an/an/an/an/a



Ecole Polytechnique Fédérale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of alpha-mannosidase in human LNZ308 cells


Bioorg Med Chem 16: 7337-46 (2008)


Article DOI: 10.1016/j.bmc.2008.06.021
BindingDB Entry DOI: 10.7270/Q2668D0J
More data for this
Ligand-Target Pair
Lysosomal alpha-mannosidase


(Homo sapiens (Human))
BDBM50263049
PNG
((3R,4R,5R)-3,4-dihydroxy-5-(((R)-2-hydroxy-1-pheny...)
Show SMILES CN1[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@@H](O)C1=O |r|
Show InChI InChI=1S/C14H20N2O4/c1-16-11(12(18)13(19)14(16)20)7-15-10(8-17)9-5-3-2-4-6-9/h2-6,10-13,15,17-19H,7-8H2,1H3/t10-,11+,12+,13+/m0/s1
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670n/an/an/an/an/an/an/an/a



Ecole Polytechnique Fédérale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of alpha-mannosidase in human HCEC


Bioorg Med Chem 16: 7337-46 (2008)


Article DOI: 10.1016/j.bmc.2008.06.021
BindingDB Entry DOI: 10.7270/Q2668D0J
More data for this
Ligand-Target Pair
alpha-1,2-Mannosidase


(Glycine max)
BDBM50168999
PNG
((2R,3R,4R,5R)-5-(Benzylamino-methyl)-pyrrolidine-2...)
Show SMILES O[C@H]1N[C@H](CNCc2ccccc2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H18N2O3/c15-10-9(14-12(17)11(10)16)7-13-6-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11-,12-/m1/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Institute of Chemical Sciences and Engineering

Curated by ChEMBL


Assay Description
Binding affinity towards alpha-Mannosidase isolated from Jack bean


J Med Chem 48: 4237-46 (2005)


Article DOI: 10.1021/jm0409019
BindingDB Entry DOI: 10.7270/Q24J0DNV
More data for this
Ligand-Target Pair
alpha-1,2-Mannosidase


(Glycine max)
BDBM50168991
PNG
((2R,3S,4R,5R)-2-Hydroxymethyl-5-[((R)-2-hydroxy-1-...)
Show SMILES OCC(NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1ccccc1
Show InChI InChI=1S/C14H22N2O4/c17-7-11(9-4-2-1-3-5-9)15-6-10-13(19)14(20)12(8-18)16-10/h1-5,10-20H,6-8H2/t10-,11?,12-,13-,14+/m1/s1
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1.35E+3n/an/an/an/an/an/an/an/a



Institute of Chemical Sciences and Engineering

Curated by ChEMBL


Assay Description
Binding affinity towards alpha-Mannosidase isolated from Jack bean


J Med Chem 48: 4237-46 (2005)


Article DOI: 10.1021/jm0409019
BindingDB Entry DOI: 10.7270/Q24J0DNV
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Bos taurus)
BDBM50316834
PNG
((S)-2-(1-Oxo-1lambda*4*-thiazolidine-3-carbonyl)-p...)
Show SMILES O=C(OCc1ccccc1)N1CCC[C@H]1C(=O)N1CCS(=O)C1 |r|
Show InChI InChI=1S/C16H20N2O4S/c19-15(17-9-10-23(21)12-17)14-7-4-8-18(14)16(20)22-11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-,23?/m0/s1
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1.61E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Bos taurus)
BDBM50316820
PNG
((S)-benzyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1...)
Show SMILES O=C(OCc1ccccc1)N1CCC[C@H]1C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C17H22N2O3/c20-16(18-10-4-5-11-18)15-9-6-12-19(15)17(21)22-13-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2/t15-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
alpha-1,2-Mannosidase


(Glycine max)
BDBM50168998
PNG
((2R,3R,4S)-2-((R)-Indan-1-ylaminomethyl)-pyrrolidi...)
Show SMILES O[C@H]1CN[C@H](CNC2CCc3ccccc23)[C@H]1O
Show InChI InChI=1S/C14H20N2O2/c17-13-8-16-12(14(13)18)7-15-11-6-5-9-3-1-2-4-10(9)11/h1-4,11-18H,5-8H2/t11?,12-,13+,14-/m1/s1
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2.30E+3n/an/an/an/an/an/an/an/a



Institute of Chemical Sciences and Engineering

Curated by ChEMBL


Assay Description
Binding affinity towards alpha-Mannosidase isolated from Jack bean


J Med Chem 48: 4237-46 (2005)


Article DOI: 10.1021/jm0409019
BindingDB Entry DOI: 10.7270/Q24J0DNV
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)
BDBM50316825
PNG
(2-(2,3-dihydro-1H-inden-2-yl)-1-((R)-4-((R)-4-(dim...)
Show SMILES COC(OC)[C@@H]1CSCN1C(=O)[C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1 |r|
Show InChI InChI=1S/C21H28N2O4S2/c1-26-21(27-2)18-11-29-13-23(18)20(25)17-10-28-12-22(17)19(24)9-14-7-15-5-3-4-6-16(15)8-14/h3-6,14,17-18,21H,7-13H2,1-2H3/t17-,18-/m0/s1
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2.90E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of pig POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Bos taurus)
BDBM50316833
PNG
((S)-benzyl 2-(oxazolidine-3-carbonyl)pyrrolidine-1...)
Show SMILES O=C(OCc1ccccc1)N1CCC[C@H]1C(=O)N1CCOC1 |r|
Show InChI InChI=1S/C16H20N2O4/c19-15(17-9-10-21-12-17)14-7-4-8-18(14)16(20)22-11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-/m0/s1
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2.90E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Lysosomal alpha-mannosidase


(Homo sapiens (Human))
BDBM50263049
PNG
((3R,4R,5R)-3,4-dihydroxy-5-(((R)-2-hydroxy-1-pheny...)
Show SMILES CN1[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@@H](O)C1=O |r|
Show InChI InChI=1S/C14H20N2O4/c1-16-11(12(18)13(19)14(16)20)7-15-10(8-17)9-5-3-2-4-6-9/h2-6,10-13,15,17-19H,7-8H2,1H3/t10-,11+,12+,13+/m0/s1
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3.20E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique Fédérale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of alpha-mannosidase in human LN18 cells


Bioorg Med Chem 16: 7337-46 (2008)


Article DOI: 10.1016/j.bmc.2008.06.021
BindingDB Entry DOI: 10.7270/Q2668D0J
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50316828
PNG
((S)-tert-butyl 3-methyl-1-(thiazolidin-3-yl)-1-thi...)
Show SMILES CC(C)[C@H](NC(=O)OC(C)(C)C)C(=S)N1CCSC1 |r|
Show InChI InChI=1S/C13H24N2O2S2/c1-9(2)10(11(18)15-6-7-19-8-15)14-12(16)17-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,16)/t10-/m0/s1
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5.54E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human placenta POP


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
alpha-1,2-Mannosidase


(Glycine max)
BDBM50104307
PNG
(2-(Benzylamino-methyl)-pyrrolidine-3,4-diol | CHEM...)
Show SMILES OC1CNC(CNCc2ccccc2)C1O
Show InChI InChI=1S/C12H18N2O2/c15-11-8-14-10(12(11)16)7-13-6-9-4-2-1-3-5-9/h1-5,10-16H,6-8H2
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7.40E+3n/an/an/an/an/an/an/an/a



Section de Chimie de l'Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory activity towards Alpha-mannosidase from Jack bean


Bioorg Med Chem Lett 11: 2489-93 (2001)


BindingDB Entry DOI: 10.7270/Q2H70GBZ
More data for this
Ligand-Target Pair
alpha-1,2-Mannosidase


(Glycine max)
BDBM50168993
PNG
((2R,3R,4S)-2-(Benzylamino-methyl)-pyrrolidine-3,4-...)
Show SMILES O[C@H]1CN[C@H](CNCc2ccccc2)[C@H]1O
Show InChI InChI=1S/C12H18N2O2/c15-11-8-14-10(12(11)16)7-13-6-9-4-2-1-3-5-9/h1-5,10-16H,6-8H2/t10-,11+,12-/m1/s1
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7.40E+3n/an/an/an/an/an/an/an/a



Institute of Chemical Sciences and Engineering

Curated by ChEMBL


Assay Description
Binding affinity towards alpha-Mannosidase isolated from Jack bean


J Med Chem 48: 4237-46 (2005)


Article DOI: 10.1021/jm0409019
BindingDB Entry DOI: 10.7270/Q24J0DNV
More data for this
Ligand-Target Pair
alpha-1,2-Mannosidase


(Glycine max)
BDBM50168988
PNG
((2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO...)
Show SMILES OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1 |r|
Show InChI InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1
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9.50E+3n/an/an/an/an/an/an/an/a



Institute of Chemical Sciences and Engineering

Curated by ChEMBL


Assay Description
Binding affinity towards alpha-Mannosidase isolated from Almond


J Med Chem 48: 4237-46 (2005)


Article DOI: 10.1021/jm0409019
BindingDB Entry DOI: 10.7270/Q24J0DNV
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50200729
PNG
((R)-1-(2-(2,5-dichlorobenzamido)acetyl)pyrrolidin-...)
Show SMILES OB(O)[C@@H]1CCCN1C(=O)CNC(=O)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C13H15BCl2N2O4/c15-8-3-4-10(16)9(6-8)13(20)17-7-12(19)18-5-1-2-11(18)14(21)22/h3-4,6,11,21-22H,1-2,5,7H2,(H,17,20)/t11-/m0/s1
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9.50E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of recombinant DPP4


J Med Chem 53: 3423-38 (2010)


Article DOI: 10.1021/jm901104g
BindingDB Entry DOI: 10.7270/Q261119N
More data for this
Ligand-Target Pair
Beta-glucosidase


(Prunus avium)
BDBM50104303
PNG
(2-{[(Furan-2-ylmethyl)-amino]-methyl}-pyrrolidine-...)
Show SMILES OC1CNC(CNCc2ccco2)C1O
Show InChI InChI=1S/C10H16N2O3/c13-9-6-12-8(10(9)14)5-11-4-7-2-1-3-15-7/h1-3,8-14H,4-6H2
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1.20E+4n/an/an/an/an/an/an/an/a



Section de Chimie de l'Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory activity towards Beta-Glucosidase from Almond


Bioorg Med Chem Lett 11: 2489-93 (2001)


BindingDB Entry DOI: 10.7270/Q2H70GBZ
More data for this
Ligand-Target Pair
alpha-1,2-Mannosidase


(Glycine max)
BDBM50169000
PNG
((2R,3R,4S)-2-[((R)-2-Benzyloxy-1-phenyl-ethylamino...)
Show SMILES O[C@H]1CN[C@H](CNC(COCc2ccccc2)c2ccccc2)[C@H]1O
Show InChI InChI=1S/C20H26N2O3/c23-19-12-22-17(20(19)24)11-21-18(16-9-5-2-6-10-16)14-25-13-15-7-3-1-4-8-15/h1-10,17-24H,11-14H2/t17-,18?,19+,20-/m1/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Institute of Chemical Sciences and Engineering

Curated by ChEMBL


Assay Description
Binding affinity towards alpha-Mannosidase isolated from Almond


J Med Chem 48: 4237-46 (2005)


Article DOI: 10.1021/jm0409019
BindingDB Entry DOI: 10.7270/Q24J0DNV
More data for this
Ligand-Target Pair
Beta-glucosidase A


(Caldocellum saccharolyticum)
BDBM50402977
PNG
(CHEMBL2207397)
Show SMILES OCC(O)[C@H]1NC[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C6H13NO4/c8-2-4(10)5-6(11)3(9)1-7-5/h3-11H,1-2H2/t3-,4?,5+,6-/m0/s1
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1.90E+4n/an/an/an/an/an/an/an/a



Section de Chimie de l'Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol


Bioorg Med Chem Lett 11: 2489-93 (2001)


BindingDB Entry DOI: 10.7270/Q2H70GBZ
More data for this
Ligand-Target Pair
Beta-glucosidase A


(Caldocellum saccharolyticum)
BDBM50403869
PNG
(CHEMBL2115197)
Show SMILES CC[C@H]1NC[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C6H13NO2/c1-2-4-6(9)5(8)3-7-4/h4-9H,2-3H2,1H3/t4-,5+,6-/m1/s1
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1.90E+4n/an/an/an/an/an/an/an/a



Section de Chimie de l'Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol.


Bioorg Med Chem Lett 11: 2489-93 (2001)


BindingDB Entry DOI: 10.7270/Q2H70GBZ
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))
BDBM50104295
PNG
(2-[(2-Hydroxy-1-methyl-2,2-diphenyl-ethylamino)-me...)
Show SMILES CC(NCC1NCC(O)C1O)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H26N2O3/c1-14(21-12-17-19(24)18(23)13-22-17)20(25,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17-19,21-25H,12-13H2,1H3
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2.10E+4n/an/an/an/an/an/an/an/a



Section de Chimie de l'Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory activity towards Beta-galactosidase from Bovine liver


Bioorg Med Chem Lett 11: 2489-93 (2001)


BindingDB Entry DOI: 10.7270/Q2H70GBZ
More data for this
Ligand-Target Pair
Lysosomal alpha-mannosidase


(Homo sapiens (Human))
BDBM50168988
PNG
((2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO...)
Show SMILES OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1 |r|
Show InChI InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1
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2.33E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique Fédérale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of alpha-mannosidase in human HCEC


Bioorg Med Chem 16: 7337-46 (2008)


Article DOI: 10.1016/j.bmc.2008.06.021
BindingDB Entry DOI: 10.7270/Q2668D0J
More data for this
Ligand-Target Pair
alpha-1,2-Mannosidase


(Glycine max)
BDBM50168994
PNG
(2-Fluoro-benzoic acid 2-[((2R,3R,4S)-3,4-dihydroxy...)
Show SMILES O[C@H]1CN[C@H](CNC(COC(=O)c2ccccc2F)c2ccccc2)[C@H]1O
Show InChI InChI=1S/C20H23FN2O4/c21-15-9-5-4-8-14(15)20(26)27-12-17(13-6-2-1-3-7-13)22-10-16-19(25)18(24)11-23-16/h1-9,16-19,22-25H,10-12H2/t16-,17?,18+,19-/m1/s1
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2.40E+4n/an/an/an/an/an/an/an/a



Institute of Chemical Sciences and Engineering

Curated by ChEMBL


Assay Description
Binding affinity against alpha-Mannosidase isolated from Jack bean


J Med Chem 48: 4237-46 (2005)


Article DOI: 10.1021/jm0409019
BindingDB Entry DOI: 10.7270/Q24J0DNV
More data for this
Ligand-Target Pair
Beta-galactosidase


(Homo sapiens (Human))
BDBM50104296
PNG
(2-(2,2-Dihydroxy-ethyl)-pyrrolidine-3,4-diol | CHE...)
Show SMILES OC(O)CC1NCC(O)C1O
Show InChI InChI=1S/C6H13NO4/c8-4-2-7-3(6(4)11)1-5(9)10/h3-11H,1-2H2
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2.50E+4n/an/an/an/an/an/an/an/a



Section de Chimie de l'Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory activity towards Beta-galactosidase from Jack bean


Bioorg Med Chem Lett 11: 2489-93 (2001)


BindingDB Entry DOI: 10.7270/Q2H70GBZ
More data for this
Ligand-Target Pair
alpha-1,2-Mannosidase


(Glycine max)
BDBM50104298
PNG
(2-{[(Thiophen-2-ylmethyl)-amino]-methyl}-pyrrolidi...)
Show SMILES OC1CNC(CNCc2cccs2)C1O
Show InChI InChI=1S/C10H16N2O2S/c13-9-6-12-8(10(9)14)5-11-4-7-2-1-3-15-7/h1-3,8-14H,4-6H2
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2.60E+4n/an/an/an/an/an/an/an/a



Section de Chimie de l'Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol


Bioorg Med Chem Lett 11: 2489-93 (2001)


BindingDB Entry DOI: 10.7270/Q2H70GBZ
More data for this
Ligand-Target Pair
Beta-glucosidase


(Prunus avium)
BDBM50104296
PNG
(2-(2,2-Dihydroxy-ethyl)-pyrrolidine-3,4-diol | CHE...)
Show SMILES OC(O)CC1NCC(O)C1O
Show InChI InChI=1S/C6H13NO4/c8-4-2-7-3(6(4)11)1-5(9)10/h3-11H,1-2H2
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2.70E+4n/an/an/an/an/an/an/an/a



Section de Chimie de l'Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory activity towards Beta-Glucosidase from Almond


Bioorg Med Chem Lett 11: 2489-93 (2001)


BindingDB Entry DOI: 10.7270/Q2H70GBZ
More data for this
Ligand-Target Pair
Beta-glucosidase A


(Caldocellum saccharolyticum)
BDBM50104296
PNG
(2-(2,2-Dihydroxy-ethyl)-pyrrolidine-3,4-diol | CHE...)
Show SMILES OC(O)CC1NCC(O)C1O
Show InChI InChI=1S/C6H13NO4/c8-4-2-7-3(6(4)11)1-5(9)10/h3-11H,1-2H2
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2.70E+4n/an/an/an/an/an/an/an/a



Section de Chimie de l'Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol


Bioorg Med Chem Lett 11: 2489-93 (2001)


BindingDB Entry DOI: 10.7270/Q2H70GBZ
More data for this
Ligand-Target Pair
Lysosomal alpha-mannosidase


(Homo sapiens (Human))
BDBM50168988
PNG
((2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO...)
Show SMILES OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1 |r|
Show InChI InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1
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3.25E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique Fédérale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of alpha-mannosidase in human LN18 cells


Bioorg Med Chem 16: 7337-46 (2008)


Article DOI: 10.1016/j.bmc.2008.06.021
BindingDB Entry DOI: 10.7270/Q2668D0J
More data for this
Ligand-Target Pair
alpha-1,2-Mannosidase


(Glycine max)
BDBM50402978
PNG
(CHEMBL2207396)
Show SMILES O[C@H]1CNC[C@H]1O |r|
Show InChI InChI=1S/C4H9NO2/c6-3-1-5-2-4(3)7/h3-7H,1-2H2/t3-,4+
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4.00E+4n/an/an/an/an/an/an/an/a



Section de Chimie de l'Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory activity towards Alpha-mannosidase from Almond


Bioorg Med Chem Lett 11: 2489-93 (2001)


BindingDB Entry DOI: 10.7270/Q2H70GBZ
More data for this
Ligand-Target Pair
Lysosomal alpha-mannosidase


(Homo sapiens (Human))
BDBM50168988
PNG
((2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO...)
Show SMILES OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1 |r|
Show InChI InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1
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4.15E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique Fédérale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of alpha-mannosidase in human LNZ308 cells


Bioorg Med Chem 16: 7337-46 (2008)


Article DOI: 10.1016/j.bmc.2008.06.021
BindingDB Entry DOI: 10.7270/Q2668D0J
More data for this
Ligand-Target Pair
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