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Compile Data Set for Download or QSAR

Found 91 hits with Last Name = 'garcía fernández' and Initial = 'jm'   
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
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236280
PNG
(CHEMBL4100971)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C20H24F13N3O5S/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)4-3-9(37)34-5-1-2-6-35-14(42)36-8-7-41-13(36)12(40)11(39)10(8)38/h8,10-13,38-40H,1-7H2,(H,34,37)(H,35,42)/t8-,10-,11+,12-,13+/m1/s1
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90n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human whole blood Prostaglandin G/H synthase 2


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236278
PNG
(CHEMBL4077472)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C18H24F9N3O5S/c19-15(20,16(21,22)17(23,24)18(25,26)27)4-3-9(31)28-5-1-2-6-29-14(36)30-8-7-35-13(30)12(34)11(33)10(8)32/h8,10-13,32-34H,1-7H2,(H,28,31)(H,29,36)/t8-,10-,11+,12-,13+/m1/s1
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300n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 7 in presence of bet...


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236279
PNG
(CHEMBL4093241)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCCCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C25H34F13N3O5S/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)9-8-14(42)39-10-6-4-2-1-3-5-7-11-40-19(47)41-13-12-46-18(41)17(45)16(44)15(13)43/h13,15-18,43-45H,1-12H2,(H,39,42)(H,40,47)/t13-,15-,16+,17-,18+/m1/s1
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600n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 7 in presence of bet...


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236281
PNG
(CHEMBL4076141)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCCCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C23H34F9N3O5S/c24-20(25,21(26,27)22(28,29)23(30,31)32)9-8-14(36)33-10-6-4-2-1-3-5-7-11-34-19(41)35-13-12-40-18(35)17(39)16(38)15(13)37/h13,15-18,37-39H,1-12H2,(H,33,36)(H,34,41)/t13-,15-,16+,17-,18+/m1/s1
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900n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 7 in presence of bet...


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236280
PNG
(CHEMBL4100971)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C20H24F13N3O5S/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)4-3-9(37)34-5-1-2-6-35-14(42)36-8-7-41-13(36)12(40)11(39)10(8)38/h8,10-13,38-40H,1-7H2,(H,34,37)(H,35,42)/t8-,10-,11+,12-,13+/m1/s1
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1.40E+3n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human whole blood Prostaglandin G/H synthase 1


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
α-galactosidase


(Coffea arabica (Coffee beans))
BDBM50375511
PNG
(CHEMBL406973)
Show SMILES OC[C@@H]1NC[C@H](O)[C@H]1O
Show InChI InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m0/s1
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PubMed
2.00E+3n/an/an/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of green coffee bean alpha-galactosidase using o-nitrophenyl alpha-D-galactopyranoside after 10 to 30 mins by spectrophotometric method


Eur J Med Chem 121: 880-891 (2016)


Article DOI: 10.1016/j.ejmech.2015.08.038
BindingDB Entry DOI: 10.7270/Q2FT8P07
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236279
PNG
(CHEMBL4093241)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCCCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C25H34F13N3O5S/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)9-8-14(42)39-10-6-4-2-1-3-5-7-11-40-19(47)41-13-12-46-18(41)17(45)16(44)15(13)43/h13,15-18,43-45H,1-12H2,(H,39,42)(H,40,47)/t13-,15-,16+,17-,18+/m1/s1
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4.10E+3n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 7 by luminescence sp...


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
beta-Galactosidase (β-gal)


(Escherichia coli (Enterobacteria))
BDBM50375511
PNG
(CHEMBL406973)
Show SMILES OC[C@@H]1NC[C@H](O)[C@H]1O
Show InChI InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m0/s1
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4.30E+3n/an/an/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-galactosidase using o-nitrophenyl beta-D-galactopyranoside after 10 to 30 mins by spectrophotometric method


Eur J Med Chem 121: 880-891 (2016)


Article DOI: 10.1016/j.ejmech.2015.08.038
BindingDB Entry DOI: 10.7270/Q2FT8P07
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236278
PNG
(CHEMBL4077472)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C18H24F9N3O5S/c19-15(20,16(21,22)17(23,24)18(25,26)27)4-3-9(31)28-5-1-2-6-29-14(36)30-8-7-35-13(30)12(34)11(33)10(8)32/h8,10-13,32-34H,1-7H2,(H,28,31)(H,29,36)/t8-,10-,11+,12-,13+/m1/s1
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4.50E+3n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 5 in presence of bet...


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Bos taurus)
BDBM50101405
PNG
(CHEMBL3393931)
Show SMILES OCCCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O1
Show InChI InChI=1S/C23H43NO6S/c25-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-31-23-24-22-21(30-23)20(28)19(27)18(17-26)29-22/h18-22,25-28H,1-17H2/t18-,19+,20+,21-,22+/m1/s1
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5.50E+3n/an/an/an/an/an/a7.3n/a



Universitat Rovira i Virgili

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-glucosidase at pH 7.3 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry


Eur J Med Chem 90: 258-66 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.002
BindingDB Entry DOI: 10.7270/Q2H996ZT
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236279
PNG
(CHEMBL4093241)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCCCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C25H34F13N3O5S/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)9-8-14(42)39-10-6-4-2-1-3-5-7-11-40-19(47)41-13-12-46-18(41)17(45)16(44)15(13)43/h13,15-18,43-45H,1-12H2,(H,39,42)(H,40,47)/t13-,15-,16+,17-,18+/m1/s1
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7.20E+3n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human whole blood Prostaglandin G/H synthase 2


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236281
PNG
(CHEMBL4076141)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCCCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C23H34F9N3O5S/c24-20(25,21(26,27)22(28,29)23(30,31)32)9-8-14(36)33-10-6-4-2-1-3-5-7-11-34-19(41)35-13-12-40-18(35)17(39)16(38)15(13)37/h13,15-18,37-39H,1-12H2,(H,33,36)(H,34,41)/t13-,15-,16+,17-,18+/m1/s1
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8.20E+3n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 5 in presence of bet...


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236281
PNG
(CHEMBL4076141)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCCCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C23H34F9N3O5S/c24-20(25,21(26,27)22(28,29)23(30,31)32)9-8-14(36)33-10-6-4-2-1-3-5-7-11-34-19(41)35-13-12-40-18(35)17(39)16(38)15(13)37/h13,15-18,37-39H,1-12H2,(H,33,36)(H,34,41)/t13-,15-,16+,17-,18+/m1/s1
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9.30E+3n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human whole blood Prostaglandin G/H synthase 1


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Bos taurus)
BDBM50101398
PNG
(CHEMBL3393930)
Show SMILES OC[C@H]1O[C@@H]2N=C(O[C@@H]2[C@@H](O)[C@@H]1O)SCCCCCCCCCCCCCCCCF
Show InChI InChI=1S/C23H42FNO5S/c24-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-31-23-25-22-21(30-23)20(28)19(27)18(17-26)29-22/h18-22,26-28H,1-17H2/t18-,19-,20+,21-,22+/m1/s1
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1.11E+4n/an/an/an/an/an/a7.3n/a



Universitat Rovira i Virgili

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-glucosidase at pH 7.3 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry


Eur J Med Chem 90: 258-66 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.002
BindingDB Entry DOI: 10.7270/Q2H996ZT
More data for this
Ligand-Target Pair
Glucosylceramidase


(Bos taurus)
BDBM50101399
PNG
(CHEMBL3393929)
Show SMILES OC[C@H]1O[C@@H]2N=C(O[C@@H]2[C@@H](O)[C@@H]1O)SCCCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1
Show InChI InChI=1S/C30H52N2O10S2/c33-17-19-21(35)23(37)25-27(39-19)31-29(41-25)43-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-44-30-32-28-26(42-30)24(38)22(36)20(18-34)40-28/h19-28,33-38H,1-18H2/t19-,20-,21-,22-,23+,24+,25-,26-,27+,28+/m1/s1
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1.18E+4n/an/an/an/an/an/a7.3n/a



Universitat Rovira i Virgili

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-glucosidase at pH 7.3 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry


Eur J Med Chem 90: 258-66 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.002
BindingDB Entry DOI: 10.7270/Q2H996ZT
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236280
PNG
(CHEMBL4100971)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C20H24F13N3O5S/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)4-3-9(37)34-5-1-2-6-35-14(42)36-8-7-41-13(36)12(40)11(39)10(8)38/h8,10-13,38-40H,1-7H2,(H,34,37)(H,35,42)/t8-,10-,11+,12-,13+/m1/s1
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1.19E+4n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 7 by luminescence sp...


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Bos taurus)
BDBM50101401
PNG
(CHEMBL3393928)
Show SMILES OC[C@H]1O[C@@H]2N=C(O[C@@H]2[C@@H](O)[C@@H]1O)SCCCCCCCCCCCCCCCCI
Show InChI InChI=1S/C23H42INO5S/c24-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-31-23-25-22-21(30-23)20(28)19(27)18(17-26)29-22/h18-22,26-28H,1-17H2/t18-,19-,20+,21-,22+/m1/s1
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1.93E+4n/an/an/an/an/an/a7.3n/a



Universitat Rovira i Virgili

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-glucosidase at pH 7.3 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry


Eur J Med Chem 90: 258-66 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.002
BindingDB Entry DOI: 10.7270/Q2H996ZT
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236278
PNG
(CHEMBL4077472)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C18H24F9N3O5S/c19-15(20,16(21,22)17(23,24)18(25,26)27)4-3-9(31)28-5-1-2-6-29-14(36)30-8-7-35-13(30)12(34)11(33)10(8)32/h8,10-13,32-34H,1-7H2,(H,28,31)(H,29,36)/t8-,10-,11+,12-,13+/m1/s1
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2.08E+4n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 5 by luminescence sp...


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Bos taurus)
BDBM50101403
PNG
(CHEMBL3393932)
Show SMILES OC[C@H]1O[C@@H]2N=C(O[C@@H]2[C@@H](O)[C@@H]1O)SCCCCCCCCCCCCCCCC(O)=O
Show InChI InChI=1S/C23H41NO7S/c25-16-17-19(28)20(29)21-22(30-17)24-23(31-21)32-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(26)27/h17,19-22,25,28-29H,1-16H2,(H,26,27)/t17-,19-,20+,21-,22+/m1/s1
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2.26E+4n/an/an/an/an/an/a7.3n/a



Universitat Rovira i Virgili

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-glucosidase at pH 7.3 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry


Eur J Med Chem 90: 258-66 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.002
BindingDB Entry DOI: 10.7270/Q2H996ZT
More data for this
Ligand-Target Pair
Glucosylceramidase


(Bos taurus)
BDBM50101402
PNG
(CHEMBL3393927)
Show SMILES COC(=O)CCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1
Show InChI InChI=1S/C24H43NO7S/c1-30-19(27)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-33-24-25-23-22(32-24)21(29)20(28)18(17-26)31-23/h18,20-23,26,28-29H,2-17H2,1H3/t18-,20-,21+,22-,23+/m1/s1
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2.64E+4n/an/an/an/an/an/a7.3n/a



Universitat Rovira i Virgili

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-glucosidase at pH 7.3 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry


Eur J Med Chem 90: 258-66 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.002
BindingDB Entry DOI: 10.7270/Q2H996ZT
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236279
PNG
(CHEMBL4093241)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCCCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C25H34F13N3O5S/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)9-8-14(42)39-10-6-4-2-1-3-5-7-11-40-19(47)41-13-12-46-18(41)17(45)16(44)15(13)43/h13,15-18,43-45H,1-12H2,(H,39,42)(H,40,47)/t13-,15-,16+,17-,18+/m1/s1
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3.26E+4n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 5 by luminescence sp...


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236278
PNG
(CHEMBL4077472)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C18H24F9N3O5S/c19-15(20,16(21,22)17(23,24)18(25,26)27)4-3-9(31)28-5-1-2-6-29-14(36)30-8-7-35-13(30)12(34)11(33)10(8)32/h8,10-13,32-34H,1-7H2,(H,28,31)(H,29,36)/t8-,10-,11+,12-,13+/m1/s1
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3.50E+4n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 7 by luminescence sp...


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Bos taurus)
BDBM50101402
PNG
(CHEMBL3393927)
Show SMILES COC(=O)CCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1
Show InChI InChI=1S/C24H43NO7S/c1-30-19(27)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-33-24-25-23-22(32-24)21(29)20(28)18(17-26)31-23/h18,20-23,26,28-29H,2-17H2,1H3/t18-,20-,21+,22-,23+/m1/s1
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4.50E+4n/an/an/an/an/an/a5.5n/a



Universitat Rovira i Virgili

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-glucosidase at pH 5.5 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry


Eur J Med Chem 90: 258-66 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.002
BindingDB Entry DOI: 10.7270/Q2H996ZT
More data for this
Ligand-Target Pair
Glucosylceramidase


(Bos taurus)
BDBM50101403
PNG
(CHEMBL3393932)
Show SMILES OC[C@H]1O[C@@H]2N=C(O[C@@H]2[C@@H](O)[C@@H]1O)SCCCCCCCCCCCCCCCC(O)=O
Show InChI InChI=1S/C23H41NO7S/c25-16-17-19(28)20(29)21-22(30-17)24-23(31-21)32-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(26)27/h17,19-22,25,28-29H,1-16H2,(H,26,27)/t17-,19-,20+,21-,22+/m1/s1
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6.10E+4n/an/an/an/an/an/a5.5n/a



Universitat Rovira i Virgili

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-glucosidase at pH 5.5 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry


Eur J Med Chem 90: 258-66 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.002
BindingDB Entry DOI: 10.7270/Q2H996ZT
More data for this
Ligand-Target Pair
Glucosylceramidase


(Bos taurus)
BDBM50101405
PNG
(CHEMBL3393931)
Show SMILES OCCCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O1
Show InChI InChI=1S/C23H43NO6S/c25-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-31-23-24-22-21(30-23)20(28)19(27)18(17-26)29-22/h18-22,25-28H,1-17H2/t18-,19+,20+,21-,22+/m1/s1
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6.20E+4n/an/an/an/an/an/a5.5n/a



Universitat Rovira i Virgili

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-glucosidase at pH 5.5 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry


Eur J Med Chem 90: 258-66 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.002
BindingDB Entry DOI: 10.7270/Q2H996ZT
More data for this
Ligand-Target Pair
Glucosylceramidase


(Bos taurus)
BDBM50101398
PNG
(CHEMBL3393930)
Show SMILES OC[C@H]1O[C@@H]2N=C(O[C@@H]2[C@@H](O)[C@@H]1O)SCCCCCCCCCCCCCCCCF
Show InChI InChI=1S/C23H42FNO5S/c24-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-31-23-25-22-21(30-23)20(28)19(27)18(17-26)29-22/h18-22,26-28H,1-17H2/t18-,19-,20+,21-,22+/m1/s1
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6.60E+4n/an/an/an/an/an/a5.5n/a



Universitat Rovira i Virgili

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-glucosidase at pH 5.5 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry


Eur J Med Chem 90: 258-66 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.002
BindingDB Entry DOI: 10.7270/Q2H996ZT
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236281
PNG
(CHEMBL4076141)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCCCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C23H34F9N3O5S/c24-20(25,21(26,27)22(28,29)23(30,31)32)9-8-14(36)33-10-6-4-2-1-3-5-7-11-34-19(41)35-13-12-40-18(35)17(39)16(38)15(13)37/h13,15-18,37-39H,1-12H2,(H,33,36)(H,34,41)/t13-,15-,16+,17-,18+/m1/s1
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8.00E+4n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 5 by luminescence sp...


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50236280
PNG
(CHEMBL4100971)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C20H24F13N3O5S/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)4-3-9(37)34-5-1-2-6-35-14(42)36-8-7-41-13(36)12(40)11(39)10(8)38/h8,10-13,38-40H,1-7H2,(H,34,37)(H,35,42)/t8-,10-,11+,12-,13+/m1/s1
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9.00E+4n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human whole blood Prostaglandin G/H synthase 1


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Bos taurus)
BDBM50101401
PNG
(CHEMBL3393928)
Show SMILES OC[C@H]1O[C@@H]2N=C(O[C@@H]2[C@@H](O)[C@@H]1O)SCCCCCCCCCCCCCCCCI
Show InChI InChI=1S/C23H42INO5S/c24-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-31-23-25-22-21(30-23)20(28)19(27)18(17-26)29-22/h18-22,26-28H,1-17H2/t18-,19-,20+,21-,22+/m1/s1
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9.80E+4n/an/an/an/an/an/a5.5n/a



Universitat Rovira i Virgili

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-glucosidase at pH 5.5 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry


Eur J Med Chem 90: 258-66 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.002
BindingDB Entry DOI: 10.7270/Q2H996ZT
More data for this
Ligand-Target Pair
Alpha-mannosidase


(Canavalia ensiformis)
BDBM50236278
PNG
(CHEMBL4077472)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C18H24F9N3O5S/c19-15(20,16(21,22)17(23,24)18(25,26)27)4-3-9(31)28-5-1-2-6-29-14(36)30-8-7-35-13(30)12(34)11(33)10(8)32/h8,10-13,32-34H,1-7H2,(H,28,31)(H,29,36)/t8-,10-,11+,12-,13+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter using [3H]- mazindol as radioligand in rat striatal membranes


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
α-galactosidase


(Coffea arabica (Coffee beans))
BDBM50236278
PNG
(CHEMBL4077472)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C18H24F9N3O5S/c19-15(20,16(21,22)17(23,24)18(25,26)27)4-3-9(31)28-5-1-2-6-29-14(36)30-8-7-35-13(30)12(34)11(33)10(8)32/h8,10-13,32-34H,1-7H2,(H,28,31)(H,29,36)/t8-,10-,11+,12-,13+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of green coffee bean alpha-galactosidase using beta-D-glycopyranoside after 10 to 30 mins by spectrophotometry


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
α-galactosidase


(Coffea arabica (Coffee beans))
BDBM50236280
PNG
(CHEMBL4100971)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C20H24F13N3O5S/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)4-3-9(37)34-5-1-2-6-35-14(42)36-8-7-41-13(36)12(40)11(39)10(8)38/h8,10-13,38-40H,1-7H2,(H,34,37)(H,35,42)/t8-,10-,11+,12-,13+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of green coffee bean alpha-galactosidase using beta-D-glycopyranoside after 10 to 30 mins by spectrophotometry


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Alpha-mannosidase


(Canavalia ensiformis)
BDBM50236280
PNG
(CHEMBL4100971)
Show SMILES O[C@@H]1[C@H]2CO[C@@H]([C@H](O)[C@H]1O)N2C(=S)NCCCCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C20H24F13N3O5S/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)4-3-9(37)34-5-1-2-6-35-14(42)36-8-7-41-13(36)12(40)11(39)10(8)38/h8,10-13,38-40H,1-7H2,(H,34,37)(H,35,42)/t8-,10-,11+,12-,13+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of jack bean alpha-mannosidase using beta-D-glycopyranoside after 10 to 30 mins by spectrophotometry


J Med Chem 60: 1829-1842 (2017)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Bos taurus)
BDBM50101399
PNG
(CHEMBL3393929)
Show SMILES OC[C@H]1O[C@@H]2N=C(O[C@@H]2[C@@H](O)[C@@H]1O)SCCCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1
Show InChI InChI=1S/C30H52N2O10S2/c33-17-19-21(35)23(37)25-27(39-19)31-29(41-25)43-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-44-30-32-28-26(42-30)24(38)22(36)20(18-34)40-28/h19-28,33-38H,1-18H2/t19-,20-,21-,22-,23+,24+,25-,26-,27+,28+/m1/s1
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1.39E+5n/an/an/an/an/an/a5.5n/a



Universitat Rovira i Virgili

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-glucosidase at pH 5.5 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry


Eur J Med Chem 90: 258-66 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.002
BindingDB Entry DOI: 10.7270/Q2H996ZT
More data for this
Ligand-Target Pair
Alpha-glucosidase A (α-Gal A)


(Homo sapiens (Human))
BDBM113762
PNG
(1-Deoxygalactonojirimycin (DGJ) | 2-(hydroxymethyl...)
Show SMILES OCC1NCC(O)C(O)C1O
Show InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2
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n/an/a 0.780n/an/an/an/a7.0n/a



Tottori University , Yonago 683-8503, Japan



Assay Description
For inhibition assay, 0.1% Triton X-100 extracts were mixed with 4-MU substrates ( 5 mM 4-MU α-ᴅ-galactopyranoside and 0.1 M N-acetyl-J...


ACS Chem Biol 9: 1460-9 (2014)


Article DOI: 10.1021/cb500143h
BindingDB Entry DOI: 10.7270/Q2XS5T16
More data for this
Ligand-Target Pair
Alpha-glucosidase A (α-Gal A)


(Homo sapiens (Human))
BDBM113758
PNG
(DGJ-pMe SPhT)
Show SMILES CSc1ccc(NC(=S)N2C[C@H](O)[C@@H](O)[C@@H](O)[C@H]2CO)cc1
Show InChI InChI=1S/C14H20N2O4S2/c1-22-9-4-2-8(3-5-9)15-14(21)16-6-11(18)13(20)12(19)10(16)7-17/h2-5,10-13,17-20H,6-7H2,1H3,(H,15,21)/t10-,11+,12+,13-/m1/s1
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n/an/a 1.40n/an/an/an/a7.0n/a



Tottori University , Yonago 683-8503, Japan



Assay Description
For inhibition assay, 0.1% Triton X-100 extracts were mixed with 4-MU substrates ( 5 mM 4-MU α-ᴅ-galactopyranoside and 0.1 M N-acetyl-J...


ACS Chem Biol 9: 1460-9 (2014)


Article DOI: 10.1021/cb500143h
BindingDB Entry DOI: 10.7270/Q2XS5T16
More data for this
Ligand-Target Pair
Alpha-glucosidase A (α-Gal A)


(Homo sapiens (Human))
BDBM113762
PNG
(1-Deoxygalactonojirimycin (DGJ) | 2-(hydroxymethyl...)
Show SMILES OCC1NCC(O)C(O)C1O
Show InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2
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n/an/a 3n/an/an/an/a5.0n/a



Tottori University , Yonago 683-8503, Japan



Assay Description
For inhibition assay, 0.1% Triton X-100 extracts were mixed with 4-MU substrates ( 5 mM 4-MU α-ᴅ-galactopyranoside and 0.1 M N-acetyl-J...


ACS Chem Biol 9: 1460-9 (2014)


Article DOI: 10.1021/cb500143h
BindingDB Entry DOI: 10.7270/Q2XS5T16
More data for this
Ligand-Target Pair
Alpha-glucosidase A (α-Gal A)


(Homo sapiens (Human))
BDBM113758
PNG
(DGJ-pMe SPhT)
Show SMILES CSc1ccc(NC(=S)N2C[C@H](O)[C@@H](O)[C@@H](O)[C@H]2CO)cc1
Show InChI InChI=1S/C14H20N2O4S2/c1-22-9-4-2-8(3-5-9)15-14(21)16-6-11(18)13(20)12(19)10(16)7-17/h2-5,10-13,17-20H,6-7H2,1H3,(H,15,21)/t10-,11+,12+,13-/m1/s1
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n/an/a 8.30n/an/an/an/a5.0n/a



Tottori University , Yonago 683-8503, Japan



Assay Description
For inhibition assay, 0.1% Triton X-100 extracts were mixed with 4-MU substrates ( 5 mM 4-MU α-ᴅ-galactopyranoside and 0.1 M N-acetyl-J...


ACS Chem Biol 9: 1460-9 (2014)


Article DOI: 10.1021/cb500143h
BindingDB Entry DOI: 10.7270/Q2XS5T16
More data for this
Ligand-Target Pair
Alpha-glucosidase A (α-Gal A)


(Homo sapiens (Human))
BDBM113757
PNG
(DGJ-pMe OPhT)
Show SMILES COc1ccc(NC(=S)N2C[C@H](O)[C@@H](O)[C@@H](O)[C@H]2CO)cc1
Show InChI InChI=1S/C14H20N2O5S/c1-21-9-4-2-8(3-5-9)15-14(22)16-6-11(18)13(20)12(19)10(16)7-17/h2-5,10-13,17-20H,6-7H2,1H3,(H,15,22)/t10-,11+,12+,13-/m1/s1
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n/an/a 16n/an/an/an/a7.0n/a



Tottori University , Yonago 683-8503, Japan



Assay Description
For inhibition assay, 0.1% Triton X-100 extracts were mixed with 4-MU substrates ( 5 mM 4-MU α-ᴅ-galactopyranoside and 0.1 M N-acetyl-J...


ACS Chem Biol 9: 1460-9 (2014)


Article DOI: 10.1021/cb500143h
BindingDB Entry DOI: 10.7270/Q2XS5T16
More data for this
Ligand-Target Pair
Alpha-glucosidase A (α-Gal A)


(Homo sapiens (Human))
BDBM113759
PNG
(DGJ-pF PhT)
Show SMILES OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1C(=S)Nc1ccc(F)cc1
Show InChI InChI=1S/C13H17FN2O4S/c14-7-1-3-8(4-2-7)15-13(21)16-5-10(18)12(20)11(19)9(16)6-17/h1-4,9-12,17-20H,5-6H2,(H,15,21)/t9-,10+,11+,12-/m1/s1
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n/an/a 43n/an/an/an/a7.0n/a



Tottori University , Yonago 683-8503, Japan



Assay Description
For inhibition assay, 0.1% Triton X-100 extracts were mixed with 4-MU substrates ( 5 mM 4-MU α-ᴅ-galactopyranoside and 0.1 M N-acetyl-J...


ACS Chem Biol 9: 1460-9 (2014)


Article DOI: 10.1021/cb500143h
BindingDB Entry DOI: 10.7270/Q2XS5T16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-glucosidase A (α-Gal A)


(Homo sapiens (Human))
BDBM113757
PNG
(DGJ-pMe OPhT)
Show SMILES COc1ccc(NC(=S)N2C[C@H](O)[C@@H](O)[C@@H](O)[C@H]2CO)cc1
Show InChI InChI=1S/C14H20N2O5S/c1-21-9-4-2-8(3-5-9)15-14(22)16-6-11(18)13(20)12(19)10(16)7-17/h2-5,10-13,17-20H,6-7H2,1H3,(H,15,22)/t10-,11+,12+,13-/m1/s1
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n/an/a 74n/an/an/an/a5.0n/a



Tottori University , Yonago 683-8503, Japan



Assay Description
For inhibition assay, 0.1% Triton X-100 extracts were mixed with 4-MU substrates ( 5 mM 4-MU α-ᴅ-galactopyranoside and 0.1 M N-acetyl-J...


ACS Chem Biol 9: 1460-9 (2014)


Article DOI: 10.1021/cb500143h
BindingDB Entry DOI: 10.7270/Q2XS5T16
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50029089
PNG
(CHEMBL3360821)
Show SMILES CCCCCC(=O)O[C@@H]1[C@@H](Cn2cc(CN(CCN)CCN)nn2)O[C@H](O[C@H]2O[C@H](Cn3cc(CN(CCN)CCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC
Show InChI InChI=1S/C62H110N12O15.ClH/c1-7-13-19-25-49(75)83-55-47(43-73-41-45(67-69-73)39-71(35-31-63)36-32-64)81-61(59(87-53(79)29-23-17-11-5)57(55)85-51(77)27-21-15-9-3)89-62-60(88-54(80)30-24-18-12-6)58(86-52(78)28-22-16-10-4)56(84-50(76)26-20-14-8-2)48(82-62)44-74-42-46(68-70-74)40-72(37-33-65)38-34-66;/h41-42,47-48,55-62H,7-40,43-44,63-66H2,1-6H3;1H/t47-,48-,55-,56-,57+,58+,59-,60+,61-,62-;/m1./s1
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n/an/a 200n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...


J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50029089
PNG
(CHEMBL3360821)
Show SMILES CCCCCC(=O)O[C@@H]1[C@@H](Cn2cc(CN(CCN)CCN)nn2)O[C@H](O[C@H]2O[C@H](Cn3cc(CN(CCN)CCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC
Show InChI InChI=1S/C62H110N12O15.ClH/c1-7-13-19-25-49(75)83-55-47(43-73-41-45(67-69-73)39-71(35-31-63)36-32-64)81-61(59(87-53(79)29-23-17-11-5)57(55)85-51(77)27-21-15-9-3)89-62-60(88-54(80)30-24-18-12-6)58(86-52(78)28-22-16-10-4)56(84-50(76)26-20-14-8-2)48(82-62)44-74-42-46(68-70-74)40-72(37-33-65)38-34-66;/h41-42,47-48,55-62H,7-40,43-44,63-66H2,1-6H3;1H/t47-,48-,55-,56-,57+,58+,59-,60+,61-,62-;/m1./s1
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n/an/a 200n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in HEK293 cells co-transfected with human MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...


J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Alpha-glucosidase A (α-Gal A)


(Homo sapiens (Human))
BDBM113759
PNG
(DGJ-pF PhT)
Show SMILES OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1C(=S)Nc1ccc(F)cc1
Show InChI InChI=1S/C13H17FN2O4S/c14-7-1-3-8(4-2-7)15-13(21)16-5-10(18)12(20)11(19)9(16)6-17/h1-4,9-12,17-20H,5-6H2,(H,15,21)/t9-,10+,11+,12-/m1/s1
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n/an/a 340n/an/an/an/a5.0n/a



Tottori University , Yonago 683-8503, Japan



Assay Description
For inhibition assay, 0.1% Triton X-100 extracts were mixed with 4-MU substrates ( 5 mM 4-MU α-ᴅ-galactopyranoside and 0.1 M N-acetyl-J...


ACS Chem Biol 9: 1460-9 (2014)


Article DOI: 10.1021/cb500143h
BindingDB Entry DOI: 10.7270/Q2XS5T16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-glucosidase A (α-Gal A)


(Homo sapiens (Human))
BDBM113756
PNG
(DGJ-NphT)
Show SMILES OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1C(=S)Nc1cccc2ccccc12
Show InChI InChI=1S/C17H20N2O4S/c20-9-13-15(22)16(23)14(21)8-19(13)17(24)18-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-16,20-23H,8-9H2,(H,18,24)/t13-,14+,15+,16-/m1/s1
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n/an/a 370n/an/an/an/a7.0n/a



Tottori University , Yonago 683-8503, Japan



Assay Description
For inhibition assay, 0.1% Triton X-100 extracts were mixed with 4-MU substrates ( 5 mM 4-MU α-ᴅ-galactopyranoside and 0.1 M N-acetyl-J...


ACS Chem Biol 9: 1460-9 (2014)


Article DOI: 10.1021/cb500143h
BindingDB Entry DOI: 10.7270/Q2XS5T16
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50029089
PNG
(CHEMBL3360821)
Show SMILES CCCCCC(=O)O[C@@H]1[C@@H](Cn2cc(CN(CCN)CCN)nn2)O[C@H](O[C@H]2O[C@H](Cn3cc(CN(CCN)CCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC
Show InChI InChI=1S/C62H110N12O15.ClH/c1-7-13-19-25-49(75)83-55-47(43-73-41-45(67-69-73)39-71(35-31-63)36-32-64)81-61(59(87-53(79)29-23-17-11-5)57(55)85-51(77)27-21-15-9-3)89-62-60(88-54(80)30-24-18-12-6)58(86-52(78)28-22-16-10-4)56(84-50(76)26-20-14-8-2)48(82-62)44-74-42-46(68-70-74)40-72(37-33-65)38-34-66;/h41-42,47-48,55-62H,7-40,43-44,63-66H2,1-6H3;1H/t47-,48-,55-,56-,57+,58+,59-,60+,61-,62-;/m1./s1
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n/an/a 600n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation (unknown origin) expressed in HEK293 Blue cells compound treated for 30 mins prior LPS treatment measured a...


J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50029088
PNG
(CHEMBL3360820)
Show SMILES CCCCCC(=O)O[C@@H]1[C@@H](Cn2cc(CNC(=S)NCCN)nn2)O[C@H](O[C@H]2O[C@H](Cn3cc(CNC(=S)NCCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC
Show InChI InChI=1S/C60H102N12O15S2.ClH/c1-7-13-19-25-45(73)81-51-43(39-71-37-41(67-69-71)35-65-59(88)63-33-31-61)79-57(55(85-49(77)29-23-17-11-5)53(51)83-47(75)27-21-15-9-3)87-58-56(86-50(78)30-24-18-12-6)54(84-48(76)28-22-16-10-4)52(82-46(74)26-20-14-8-2)44(80-58)40-72-38-42(68-70-72)36-66-60(89)64-34-32-62;/h37-38,43-44,51-58H,7-36,39-40,61-62H2,1-6H3,(H2,63,65,88)(H2,64,66,89);1H/t43-,44-,51-,52-,53+,54+,55-,56+,57-,58-;/m1./s1
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n/an/a 600n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in HEK293 cells co-transfected with human MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...


J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50029088
PNG
(CHEMBL3360820)
Show SMILES CCCCCC(=O)O[C@@H]1[C@@H](Cn2cc(CNC(=S)NCCN)nn2)O[C@H](O[C@H]2O[C@H](Cn3cc(CNC(=S)NCCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC
Show InChI InChI=1S/C60H102N12O15S2.ClH/c1-7-13-19-25-45(73)81-51-43(39-71-37-41(67-69-71)35-65-59(88)63-33-31-61)79-57(55(85-49(77)29-23-17-11-5)53(51)83-47(75)27-21-15-9-3)87-58-56(86-50(78)30-24-18-12-6)54(84-48(76)28-22-16-10-4)52(82-46(74)26-20-14-8-2)44(80-58)40-72-38-42(68-70-72)36-66-60(89)64-34-32-62;/h37-38,43-44,51-58H,7-36,39-40,61-62H2,1-6H3,(H2,63,65,88)(H2,64,66,89);1H/t43-,44-,51-,52-,53+,54+,55-,56+,57-,58-;/m1./s1
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n/an/a 600n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...


J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50029087
PNG
(CHEMBL3360819)
Show SMILES CCCCCC(=O)O[C@@H]1[C@@H](CSCCN)O[C@H](O[C@H]2O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC
Show InChI InChI=1S/C52H92N2O15S2.ClH/c1-7-13-19-25-39(55)63-45-37(35-70-33-31-53)61-51(49(67-43(59)29-23-17-11-5)47(45)65-41(57)27-21-15-9-3)69-52-50(68-44(60)30-24-18-12-6)48(66-42(58)28-22-16-10-4)46(38(62-52)36-71-34-32-54)64-40(56)26-20-14-8-2;/h37-38,45-52H,7-36,53-54H2,1-6H3;1H/t37-,38-,45-,46-,47+,48+,49-,50+,51-,52-;/m1./s1
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n/an/a 800n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...


J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50029087
PNG
(CHEMBL3360819)
Show SMILES CCCCCC(=O)O[C@@H]1[C@@H](CSCCN)O[C@H](O[C@H]2O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC
Show InChI InChI=1S/C52H92N2O15S2.ClH/c1-7-13-19-25-39(55)63-45-37(35-70-33-31-53)61-51(49(67-43(59)29-23-17-11-5)47(45)65-41(57)27-21-15-9-3)69-52-50(68-44(60)30-24-18-12-6)48(66-42(58)28-22-16-10-4)46(38(62-52)36-71-34-32-54)64-40(56)26-20-14-8-2;/h37-38,45-52H,7-36,53-54H2,1-6H3;1H/t37-,38-,45-,46-,47+,48+,49-,50+,51-,52-;/m1./s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation (unknown origin) expressed in HEK293 Blue cells compound treated for 30 mins prior LPS treatment measured a...


J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
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