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Compile Data Set for Download or QSAR

Found 135 hits with Last Name = 'lea' and Initial = 'wa'   
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
Somatostatin receptor type 4


(Homo sapiens (Human))		BDBM50068039
PNG
(1-{3-[(5-Bromo-pyridin-2-yl)-(3,4-dichloro-benzyl)...)
Show SMILES Clc1ccc(CN(CCCNC(=S)NCCCc2cnc[nH]2)c2ccc(Br)cn2)cc1Cl
Show InChI InChI=1S/C22H25BrCl2N6S/c23-17-5-7-21(29-12-17)31(14-16-4-6-19(24)20(25)11-16)10-2-9-28-22(32)27-8-1-3-18-13-26-15-30-18/h4-7,11-13,15H,1-3,8-10,14H2,(H,26,30)(H2,27,28,32)
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 17n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human SST4 receptor

Medchemcomm 3: 56-60 (2012)


Article DOI: 10.1039/c1md00200g
BindingDB Entry DOI: 10.7270/Q2XP77XJ
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))		BDBM50496732
PNG
(CHEMBL1591268)
Show SMILES CN(CCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1)C(=S)NCCCc1cnc[nH]1
Show InChI InChI=1S/C23H28BrClN6S/c1-30(23(32)27-11-2-4-21-15-26-17-29-21)12-3-13-31(22-10-7-19(24)14-28-22)16-18-5-8-20(25)9-6-18/h5-10,14-15,17H,2-4,11-13,16H2,1H3,(H,26,29)(H,27,32)
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 19n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human SST4 receptor

Medchemcomm 3: 56-60 (2012)


Article DOI: 10.1039/c1md00200g
BindingDB Entry DOI: 10.7270/Q2XP77XJ
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))		BDBM50496735
PNG
(CHEMBL1355048)
Show SMILES CN(CCCc1cnc[nH]1)C(=S)NCCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1
Show InChI InChI=1S/C23H28BrClN6S/c1-30(12-2-4-21-15-26-17-29-21)23(32)27-11-3-13-31(22-10-7-19(24)14-28-22)16-18-5-8-20(25)9-6-18/h5-10,14-15,17H,2-4,11-13,16H2,1H3,(H,26,29)(H,27,32)
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 26n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human SST4 receptor

Medchemcomm 3: 56-60 (2012)


Article DOI: 10.1039/c1md00200g
BindingDB Entry DOI: 10.7270/Q2XP77XJ
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))		BDBM50496733
PNG
(CHEMBL1591395)
Show SMILES Clc1ccc(CN(CCCNC(=S)NCCCc2cnc[nH]2)c2ccc(Br)cc2)cc1
Show InChI InChI=1S/C23H27BrClN5S/c24-19-6-10-22(11-7-19)30(16-18-4-8-20(25)9-5-18)14-2-13-28-23(31)27-12-1-3-21-15-26-17-29-21/h4-11,15,17H,1-3,12-14,16H2,(H,26,29)(H2,27,28,31)
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 160n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human SST4 receptor

Medchemcomm 3: 56-60 (2012)


Article DOI: 10.1039/c1md00200g
BindingDB Entry DOI: 10.7270/Q2XP77XJ
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))		BDBM50496734
PNG
(CHEMBL1590268)
Show SMILES Brc1ccc(NCCCNC(=S)NCCCc2c[nH]cn2)nc1
Show InChI InChI=1S/C15H21BrN6S/c16-12-4-5-14(21-9-12)18-7-2-8-20-15(23)19-6-1-3-13-10-17-11-22-13/h4-5,9-11H,1-3,6-8H2,(H,17,22)(H,18,21)(H2,19,20,23)
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 690n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human SST4 receptor

Medchemcomm 3: 56-60 (2012)


Article DOI: 10.1039/c1md00200g
BindingDB Entry DOI: 10.7270/Q2XP77XJ
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM18428
PNG
(Aminoquinoline compound, 1 | N-[4-methyl-2-(morpho...)
Show SMILES Cc1cc(nc2ccc(NC(=O)C3CCCCC3)cc12)N1CCOCC1
Show InChI InChI=1S/C21H27N3O2/c1-15-13-20(24-9-11-26-12-10-24)23-19-8-7-17(14-18(15)19)22-21(25)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,22,25)
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n/an/a 30n/an/an/an/an/an/a



National Center for Advancing Translation Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type glucocerebrosidase using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to substrate addition measured aft...

J Med Chem 55: 5734-48 (2012)


Article DOI: 10.1021/jm300063b
BindingDB Entry DOI: 10.7270/Q2H70GZ1
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM50182801
PNG
((3R,4R,5R)-5-(Hydroxymethyl)piperidine-3,4-diol, 8...)
Show SMILES OC[C@H]1CNC[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



National Center for Advancing Translation Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type glucocerebrosidase using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to substrate addition measured aft...

J Med Chem 55: 5734-48 (2012)


Article DOI: 10.1021/jm300063b
BindingDB Entry DOI: 10.7270/Q2H70GZ1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]


(Homo sapiens (Human))		BDBM228659
PNG
((+)-2-(2-(1H-Benzo[d]imidazol-1-yl)-N-(3-fluorophe...)
Show SMILES Cc1ccccc1[C@@H](N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1 |r|
Show InChI InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)/t28-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The activity of IDH1 R132H and IDH1 R132C was measured in 384-well plates by coupling NADPH consumption to a diaphorase/resazurin-based detection sys...

J Biol Chem 289: 13717-25 (2014)


Article DOI: 10.1074/jbc.M113.511030
BindingDB Entry DOI: 10.7270/Q2513X35
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM35361
PNG
((5-oxidanidyl-4-thiophen-2-ylcarbonyl-1,2,5-oxadia...)
Show SMILES [O-]n1[o+]nc(C(=O)c2cccs2)c1C(=O)c1cccs1
Show InChI InChI=1S/C12H6N2O4S2/c15-11(7-3-1-5-19-7)9-10(14(17)18-13-9)12(16)8-4-2-6-20-8/h1-6H
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n/an/a 40n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]


(Homo sapiens (Human))		BDBM228658
PNG
(rac-ML309)
Show SMILES Cc1ccccc1C(N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1
Show InChI InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)
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n/an/a 62n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The activity of IDH1 R132H and IDH1 R132C was measured in 384-well plates by coupling NADPH consumption to a diaphorase/resazurin-based detection sys...

J Biol Chem 289: 13717-25 (2014)


Article DOI: 10.1074/jbc.M113.511030
BindingDB Entry DOI: 10.7270/Q2513X35
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300734
PNG
(4-thienoyl-3-cyanofuroxan | CHEMBL576265)
Show SMILES [O-][n+]1onc(C(=O)c2cccs2)c1C#N
Show InChI InChI=1S/C8H3N3O3S/c9-4-5-7(10-14-11(5)13)8(12)6-2-1-3-15-6/h1-3H
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n/an/a 63n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM228659
PNG
((+)-2-(2-(1H-Benzo[d]imidazol-1-yl)-N-(3-fluorophe...)
Show SMILES Cc1ccccc1[C@@H](N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1 |r|
Show InChI InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)/t28-/m1/s1
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n/an/a 68n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The activity of IDH1 R132H and IDH1 R132C was measured in 384-well plates by coupling NADPH consumption to a diaphorase/resazurin-based detection sys...

J Biol Chem 289: 13717-25 (2014)


Article DOI: 10.1074/jbc.M113.511030
BindingDB Entry DOI: 10.7270/Q2513X35
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM228658
PNG
(rac-ML309)
Show SMILES Cc1ccccc1C(N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1
Show InChI InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)
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n/an/a 96n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The activity of IDH1 R132H and IDH1 R132C was measured in 384-well plates by coupling NADPH consumption to a diaphorase/resazurin-based detection sys...

J Biol Chem 289: 13717-25 (2014)


Article DOI: 10.1074/jbc.M113.511030
BindingDB Entry DOI: 10.7270/Q2513X35
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM18438
PNG
(4-benzenesulfonamido-N-(5-ethyl-1,3,4-thiadiazol-2...)
Show SMILES CCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1
Show InChI InChI=1S/C17H16N4O3S2/c1-2-15-19-20-17(25-15)18-16(22)12-8-10-13(11-9-12)21-26(23,24)14-6-4-3-5-7-14/h3-11,21H,2H2,1H3,(H,18,20,22)
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n/an/a 100n/an/an/an/an/an/a



National Center for Advancing Translation Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type glucocerebrosidase using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to substrate addition measured aft...

J Med Chem 55: 5734-48 (2012)


Article DOI: 10.1021/jm300063b
BindingDB Entry DOI: 10.7270/Q2H70GZ1
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300756
PNG
(3-formyl-4-phenyl-1,2,5-oxadiazole 2-oxide | CHEMB...)
Show SMILES [O-][n+]1onc(c1C=O)-c1ccccc1
Show InChI InChI=1S/C9H6N2O3/c12-6-8-9(10-14-11(8)13)7-4-2-1-3-5-7/h1-6H
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n/an/a 110n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM50396168
PNG
(CHEMBL1361379)
Show SMILES O=S(=O)(N1CCN(CC1)c1nc(nc2ccccc12)-c1cccs1)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H22N4O2S2/c31-34(32,21-12-11-19-6-1-2-7-20(19)18-21)30-15-13-29(14-16-30)26-22-8-3-4-9-23(22)27-25(28-26)24-10-5-17-33-24/h1-12,17-18H,13-16H2
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n/an/a 280n/an/an/an/an/an/a



National Center for Advancing Translation Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type glucocerebrosidase in human spleen homogenate using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to subs...

J Med Chem 55: 5734-48 (2012)


Article DOI: 10.1021/jm300063b
BindingDB Entry DOI: 10.7270/Q2H70GZ1
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300760
PNG
(4,4'-(thiophene-2,4-diyl)bis(3-cyano-1,2,5-oxadiaz...)
Show SMILES [O-]n1[o+]nc(-c2cc(cs2)-c2no[n+]([O-])c2C#N)c1C#N
Show InChI InChI=1S/C10H2N6O4S/c11-2-6-9(13-19-15(6)17)5-1-8(21-4-5)10-7(3-12)16(18)20-14-10/h1,4H
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n/an/a 350n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM50068039
PNG
(1-{3-[(5-Bromo-pyridin-2-yl)-(3,4-dichloro-benzyl)...)
Show SMILES Clc1ccc(CN(CCCNC(=S)NCCCc2cnc[nH]2)c2ccc(Br)cn2)cc1Cl
Show InChI InChI=1S/C22H25BrCl2N6S/c23-17-5-7-21(29-12-17)31(14-16-4-6-19(24)20(25)11-16)10-2-9-28-22(32)27-8-1-3-18-13-26-15-30-18/h4-7,11-13,15H,1-3,8-10,14H2,(H,26,30)(H2,27,28,32)
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n/an/a 360n/an/an/an/an/an/a



National Center for Advancing Translation Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type glucocerebrosidase in human spleen homogenate using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to subs...

J Med Chem 55: 5734-48 (2012)


Article DOI: 10.1021/jm300063b
BindingDB Entry DOI: 10.7270/Q2H70GZ1
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM18447
PNG
(2-({4-[(5-chloro-2-methoxyphenyl)amino]-6-(pyrroli...)
Show SMILES COc1ccc(Cl)cc1Nc1nc(NCCO)nc(n1)N1CCCC1
Show InChI InChI=1S/C16H21ClN6O2/c1-25-13-5-4-11(17)10-12(13)19-15-20-14(18-6-9-24)21-16(22-15)23-7-2-3-8-23/h4-5,10,24H,2-3,6-9H2,1H3,(H2,18,19,20,21,22)
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n/an/a 400n/an/an/an/an/an/a



National Center for Advancing Translation Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type glucocerebrosidase using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to substrate addition measured aft...

J Med Chem 55: 5734-48 (2012)


Article DOI: 10.1021/jm300063b
BindingDB Entry DOI: 10.7270/Q2H70GZ1
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300761
PNG
(4,4'-(thiophene-2,5-diyl)bis(3-cyano-1,2,5-oxadiaz...)
Show SMILES [O-][n+]1onc(-c2ccc(s2)-c2no[n+]([O-])c2C#N)c1C#N
Show InChI InChI=1S/C10H2N6O4S/c11-3-5-9(13-19-15(5)17)7-1-2-8(21-7)10-6(4-12)16(18)20-14-10/h1-2H
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n/an/a 400n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300762
PNG
(4,4'-(5-fluoro-1,3-phenylene)bis(3-cyano-1,2,5-oxa...)
Show SMILES [O-][n+]1onc(c1C#N)-c1cc(F)cc(c1)-c1no[n+]([O-])c1C#N
Show InChI InChI=1S/C12H3FN6O4/c13-8-2-6(11-9(4-14)18(20)22-16-11)1-7(3-8)12-10(5-15)19(21)23-17-12/h1-3H
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n/an/a 480n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300755
PNG
(3-carboxy-4-phenyl-1,2,5-oxadiazole 2-oxide | CHEM...)
Show SMILES OC(=O)c1c(no[n+]1[O-])-c1ccccc1
Show InChI InChI=1S/C9H6N2O4/c12-9(13)8-7(10-15-11(8)14)6-4-2-1-3-5-6/h1-5H,(H,12,13)
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n/an/a 630n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM50068039
PNG
(1-{3-[(5-Bromo-pyridin-2-yl)-(3,4-dichloro-benzyl)...)
Show SMILES Clc1ccc(CN(CCCNC(=S)NCCCc2cnc[nH]2)c2ccc(Br)cn2)cc1Cl
Show InChI InChI=1S/C22H25BrCl2N6S/c23-17-5-7-21(29-12-17)31(14-16-4-6-19(24)20(25)11-16)10-2-9-28-22(32)27-8-1-3-18-13-26-15-30-18/h4-7,11-13,15H,1-3,8-10,14H2,(H,26,30)(H2,27,28,32)
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n/an/a 710n/an/an/an/an/an/a



National Center for Advancing Translation Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type glucocerebrosidase using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to substrate addition measured aft...

J Med Chem 55: 5734-48 (2012)


Article DOI: 10.1021/jm300063b
BindingDB Entry DOI: 10.7270/Q2H70GZ1
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50398032
PNG
(CHEMBL1603014)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C20H21N3O4S/c1-14(24)15-2-4-17(5-3-15)22-8-10-23(11-9-22)28(26,27)18-6-7-19-16(12-18)13-20(25)21-19/h2-7,12H,8-11,13H2,1H3,(H,21,25)
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n/an/a 750n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay

J Med Chem 55: 7546-59 (2012)


Article DOI: 10.1021/jm3005543
BindingDB Entry DOI: 10.7270/Q27945SS
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50398032
PNG
(CHEMBL1603014)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C20H21N3O4S/c1-14(24)15-2-4-17(5-3-15)22-8-10-23(11-9-22)28(26,27)18-6-7-19-16(12-18)13-20(25)21-19/h2-7,12H,8-11,13H2,1H3,(H,21,25)
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n/an/a 940n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay

J Med Chem 55: 7546-59 (2012)


Article DOI: 10.1021/jm3005543
BindingDB Entry DOI: 10.7270/Q27945SS
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300763
PNG
(4,4'-(1,4-phenylene)bis(3-cyano-1,2,5-oxadiazole 2...)
Show SMILES [O-][n+]1onc(c1C#N)-c1ccc(cc1)-c1no[n+]([O-])c1C#N
Show InChI InChI=1S/C12H4N6O4/c13-5-9-11(15-21-17(9)19)7-1-2-8(4-3-7)12-10(6-14)18(20)22-16-12/h1-4H
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n/an/a 1.00E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50398022
PNG
(CHEMBL2181097)
Show SMILES OC(=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C19H19N3O5S/c23-18-12-14-11-16(5-6-17(14)20-18)28(26,27)22-9-7-21(8-10-22)15-3-1-13(2-4-15)19(24)25/h1-6,11H,7-10,12H2,(H,20,23)(H,24,25)
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n/an/a 1.30E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay

J Med Chem 55: 7546-59 (2012)


Article DOI: 10.1021/jm3005543
BindingDB Entry DOI: 10.7270/Q27945SS
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50398022
PNG
(CHEMBL2181097)
Show SMILES OC(=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C19H19N3O5S/c23-18-12-14-11-16(5-6-17(14)20-18)28(26,27)22-9-7-21(8-10-22)15-3-1-13(2-4-15)19(24)25/h1-6,11H,7-10,12H2,(H,20,23)(H,24,25)
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n/an/a 1.46E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay

J Med Chem 55: 7546-59 (2012)


Article DOI: 10.1021/jm3005543
BindingDB Entry DOI: 10.7270/Q27945SS
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50398020
PNG
(CHEMBL2181103)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1cc2CC(=O)Nc2cc1Cl
Show InChI InChI=1S/C20H20ClN3O4S/c1-13(25)14-2-4-16(5-3-14)23-6-8-24(9-7-23)29(27,28)19-10-15-11-20(26)22-18(15)12-17(19)21/h2-5,10,12H,6-9,11H2,1H3,(H,22,26)
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n/an/a 1.63E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay

J Med Chem 55: 7546-59 (2012)


Article DOI: 10.1021/jm3005543
BindingDB Entry DOI: 10.7270/Q27945SS
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50398020
PNG
(CHEMBL2181103)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1cc2CC(=O)Nc2cc1Cl
Show InChI InChI=1S/C20H20ClN3O4S/c1-13(25)14-2-4-16(5-3-14)23-6-8-24(9-7-23)29(27,28)19-10-15-11-20(26)22-18(15)12-17(19)21/h2-5,10,12H,6-9,11H2,1H3,(H,22,26)
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n/an/a 1.63E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay

J Med Chem 55: 7546-59 (2012)


Article DOI: 10.1021/jm3005543
BindingDB Entry DOI: 10.7270/Q27945SS
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50398029
PNG
(CHEMBL2180814)
Show SMILES Oc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C18H19N3O4S/c22-15-3-1-14(2-4-15)20-7-9-21(10-8-20)26(24,25)16-5-6-17-13(11-16)12-18(23)19-17/h1-6,11,22H,7-10,12H2,(H,19,23)
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n/an/a 1.88E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay

J Med Chem 55: 7546-59 (2012)


Article DOI: 10.1021/jm3005543
BindingDB Entry DOI: 10.7270/Q27945SS
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM18428
PNG
(Aminoquinoline compound, 1 | N-[4-methyl-2-(morpho...)
Show SMILES Cc1cc(nc2ccc(NC(=O)C3CCCCC3)cc12)N1CCOCC1
Show InChI InChI=1S/C21H27N3O2/c1-15-13-20(24-9-11-26-12-10-24)23-19-8-7-17(14-18(15)19)22-21(25)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,22,25)
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n/an/a 2.20E+3n/an/an/an/an/an/a



National Center for Advancing Translation Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type glucocerebrosidase in human spleen homogenate using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to subs...

J Med Chem 55: 5734-48 (2012)


Article DOI: 10.1021/jm300063b
BindingDB Entry DOI: 10.7270/Q2H70GZ1
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300753
PNG
(3-cyano-4-(3-nitrophenyl)-1,2,5-oxadiazole 2-oxide...)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1no[n+]([O-])c1C#N
Show InChI InChI=1S/C9H4N4O4/c10-5-8-9(11-17-13(8)16)6-2-1-3-7(4-6)12(14)15/h1-4H
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n/an/a 2.20E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50398029
PNG
(CHEMBL2180814)
Show SMILES Oc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C18H19N3O4S/c22-15-3-1-14(2-4-15)20-7-9-21(10-8-20)26(24,25)16-5-6-17-13(11-16)12-18(23)19-17/h1-6,11,22H,7-10,12H2,(H,19,23)
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n/an/a 2.37E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay

J Med Chem 55: 7546-59 (2012)


Article DOI: 10.1021/jm3005543
BindingDB Entry DOI: 10.7270/Q27945SS
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300752
PNG
(3-cyano-4-(3-(trifluoromethyl)phenyl)-1,2,5-oxadia...)
Show SMILES [O-][n+]1onc(c1C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C10H4F3N3O2/c11-10(12,13)7-3-1-2-6(4-7)9-8(5-14)16(17)18-15-9/h1-4H
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n/an/a 2.50E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300750
PNG
(4-(3-bromophenyl)-3-cyano-1,2,5-oxadiazole 2-oxide...)
Show SMILES [O-][n+]1onc(c1C#N)-c1cccc(Br)c1
Show InChI InChI=1S/C9H4BrN3O2/c10-7-3-1-2-6(4-7)9-8(5-11)13(14)15-12-9/h1-4H
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n/an/a 2.80E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300736
PNG
(3-cyano-4-(furan-2-yl)-1,2,5-oxadiazole 2-oxide | ...)
Show SMILES [O-][n+]1onc(-c2ccco2)c1C#N
Show InChI InChI=1S/C7H3N3O3/c8-4-5-7(9-13-10(5)11)6-2-1-3-12-6/h1-3H
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n/an/a 2.80E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300751
PNG
(4-(3-bromo-4-fluorophenyl)-3-cyano-1,2,5-oxadiazol...)
Show SMILES [O-][n+]1onc(c1C#N)-c1ccc(F)c(Br)c1
Show InChI InChI=1S/C9H3BrFN3O2/c10-6-3-5(1-2-7(6)11)9-8(4-12)14(15)16-13-9/h1-3H
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n/an/a 2.80E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Eyes absent homolog 2 [253-538]


(Homo sapiens (Human))		BDBM231626
PNG
(NCGC00249327)
Show SMILES Fc1cccc(c1)C(=O)N\N=C\c1ccc(Sc2ccccn2)s1
Show InChI InChI=1S/C17H12FN3OS2/c18-13-5-3-4-12(10-13)17(22)21-20-11-14-7-8-16(23-14)24-15-6-1-2-9-19-15/h1-11H,(H,21,22)/b20-11+
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n/an/a 2.90E+3n/an/an/an/a6.525



University of Colorado School of Medicine



Assay Description
Eya activity was measured in 50-μl reactions using black, 96-well, half-volume microtiter plates (Greiner Bio-one) with the substrate OMFP (3-O-...

J Biol Chem 289: 16349-61 (2014)


Article DOI: 10.1074/jbc.M114.566729
BindingDB Entry DOI: 10.7270/Q2CC0ZJK
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50398028
PNG
(CHEMBL2180816)
Show SMILES O=C1Cc2cc(ccc2N1)S(=O)(=O)N1CCN(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C19H18N4O3S/c20-13-14-1-3-16(4-2-14)22-7-9-23(10-8-22)27(25,26)17-5-6-18-15(11-17)12-19(24)21-18/h1-6,11H,7-10,12H2,(H,21,24)
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n/an/a 2.91E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay

J Med Chem 55: 7546-59 (2012)


Article DOI: 10.1021/jm3005543
BindingDB Entry DOI: 10.7270/Q27945SS
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM18438
PNG
(4-benzenesulfonamido-N-(5-ethyl-1,3,4-thiadiazol-2...)
Show SMILES CCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1
Show InChI InChI=1S/C17H16N4O3S2/c1-2-15-19-20-17(25-15)18-16(22)12-8-10-13(11-9-12)21-26(23,24)14-6-4-3-5-7-14/h3-11,21H,2H2,1H3,(H,18,20,22)
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n/an/a 3.20E+3n/an/an/an/an/an/a



National Center for Advancing Translation Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type glucocerebrosidase in human spleen homogenate using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to subs...

J Med Chem 55: 5734-48 (2012)


Article DOI: 10.1021/jm300063b
BindingDB Entry DOI: 10.7270/Q2H70GZ1
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50398027
PNG
(CHEMBL2181089)
Show SMILES [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C18H18N4O5S/c23-18-12-13-11-16(5-6-17(13)19-18)28(26,27)21-9-7-20(8-10-21)14-1-3-15(4-2-14)22(24)25/h1-6,11H,7-10,12H2,(H,19,23)
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n/an/a 3.26E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay

J Med Chem 55: 7546-59 (2012)


Article DOI: 10.1021/jm3005543
BindingDB Entry DOI: 10.7270/Q27945SS
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50398028
PNG
(CHEMBL2180816)
Show SMILES O=C1Cc2cc(ccc2N1)S(=O)(=O)N1CCN(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C19H18N4O3S/c20-13-14-1-3-16(4-2-14)22-7-9-23(10-8-22)27(25,26)17-5-6-18-15(11-17)12-19(24)21-18/h1-6,11H,7-10,12H2,(H,21,24)
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n/an/a 3.26E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay

J Med Chem 55: 7546-59 (2012)


Article DOI: 10.1021/jm3005543
BindingDB Entry DOI: 10.7270/Q27945SS
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300735
PNG
(3-cyano-4-(thiophen-2-yl)-1,2,5-oxadiazole 2-oxide...)
Show SMILES [O-][n+]1onc(-c2cccs2)c1C#N
Show InChI InChI=1S/C7H3N3O2S/c8-4-5-7(9-12-10(5)11)6-2-1-3-13-6/h1-3H
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n/an/a 3.50E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300748
PNG
(4-(4-bromophenyl)-3-cyano-1,2,5-oxadiazole 2-oxide...)
Show SMILES [O-][n+]1onc(c1C#N)-c1ccc(Br)cc1
Show InChI InChI=1S/C9H4BrN3O2/c10-7-3-1-6(2-4-7)9-8(5-11)13(14)15-12-9/h1-4H
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n/an/a 3.50E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300749
PNG
(4-(3-chlorophenyl)-3-cyano-1,2,5-oxadiazole 2-oxid...)
Show SMILES [O-][n+]1onc(c1C#N)-c1cccc(Cl)c1
Show InChI InChI=1S/C9H4ClN3O2/c10-7-3-1-2-6(4-7)9-8(5-11)13(14)15-12-9/h1-4H
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n/an/a 3.50E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300759
PNG
(4,4'-(1,3-phenylene)bis(3-cyano-1,2,5-oxadiazole 2...)
Show SMILES [O-][n+]1onc(c1C#N)-c1cccc(c1)-c1no[n+]([O-])c1C#N
Show InChI InChI=1S/C12H4N6O4/c13-5-9-11(15-21-17(9)19)7-2-1-3-8(4-7)12-10(6-14)18(20)22-16-12/h1-4H
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n/an/a 3.50E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50398027
PNG
(CHEMBL2181089)
Show SMILES [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C18H18N4O5S/c23-18-12-13-11-16(5-6-17(13)19-18)28(26,27)21-9-7-20(8-10-21)14-1-3-15(4-2-14)22(24)25/h1-6,11H,7-10,12H2,(H,19,23)
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n/an/a 3.66E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay

J Med Chem 55: 7546-59 (2012)


Article DOI: 10.1021/jm3005543
BindingDB Entry DOI: 10.7270/Q27945SS
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50398024
PNG
(CHEMBL2181095)
Show SMILES O=Cc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc2NC(=O)Cc2c1
Show InChI InChI=1S/C19H19N3O4S/c23-13-14-1-3-16(4-2-14)21-7-9-22(10-8-21)27(25,26)17-5-6-18-15(11-17)12-19(24)20-18/h1-6,11,13H,7-10,12H2,(H,20,24)
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n/an/a 3.66E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay

J Med Chem 55: 7546-59 (2012)


Article DOI: 10.1021/jm3005543
BindingDB Entry DOI: 10.7270/Q27945SS
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)		BDBM50300747
PNG
(4-(4-chlorophenyl)-3-cyano-1,2,5-oxadiazole 2-oxid...)
Show SMILES [O-][n+]1onc(c1C#N)-c1ccc(Cl)cc1
Show InChI InChI=1S/C9H4ClN3O2/c10-7-3-1-6(2-4-7)9-8(5-11)13(14)15-12-9/h1-4H
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n/an/a 4.00E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni TGR

J Med Chem 52: 6474-83 (2009)


Article DOI: 10.1021/jm901021k
BindingDB Entry DOI: 10.7270/Q2TH8MS1
More data for this
Ligand-Target Pair
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