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Compile Data Set for Download or QSAR

Found 167 hits of ic50 data for polymerid = 6049   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118233
PNG
(US8673966, tert-butyl (1-(3-((3-(4-(methylsulfonam...)
Show SMILES CN(C(=O)OC(C)(C)C)C1(CC1)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O
Show InChI InChI=1S/C31H33N3O7S/c1-30(2,3)41-29(37)33(4)31(14-15-31)28(36)34-17-21(18-34)7-6-20-8-13-24-26(16-20)40-19-25(27(24)35)22-9-11-23(12-10-22)32-42(5,38)39/h8-13,16,19,21,32H,14-15,17-18H2,1-5H3
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n/an/a 2.30n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50093535
PNG
(11-(3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yloxy)u...)
Show SMILES OC(=O)CCCCCCCCCCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O
Show InChI InChI=1S/C26H30O6/c27-20-12-10-19(11-13-20)23-18-32-24-17-21(14-15-22(24)26(23)30)31-16-8-6-4-2-1-3-5-7-9-25(28)29/h10-15,17-18,27H,1-9,16H2,(H,28,29)
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n/an/a 3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Hamster Liver mitochondrial ALDH-2


J Med Chem 43: 4169-79 (2000)


Article DOI: 10.1021/jm990614i
BindingDB Entry DOI: 10.7270/Q2GX49T8
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118229
PNG
(US8673966, N-(4-(7-((1-(cyclobutanecarbonyl)azetid...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CN(C1)C(=O)C1CCC1
Show InChI InChI=1S/C26H24N2O5S/c1-34(31,32)27-21-10-8-19(9-11-21)23-16-33-24-13-17(7-12-22(24)25(23)29)5-6-18-14-28(15-18)26(30)20-3-2-4-20/h7-13,16,18,20,27H,2-4,14-15H2,1H3
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n/an/a 4n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50093537
PNG
(10-(3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yloxy)d...)
Show SMILES OC(=O)CCCCCCCCCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O
Show InChI InChI=1S/C25H28O6/c26-19-11-9-18(10-12-19)22-17-31-23-16-20(13-14-21(23)25(22)29)30-15-7-5-3-1-2-4-6-8-24(27)28/h9-14,16-17,26H,1-8,15H2,(H,27,28)
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n/an/a 4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Hamster Liver mitochondrial ALDH-2


J Med Chem 43: 4169-79 (2000)


Article DOI: 10.1021/jm990614i
BindingDB Entry DOI: 10.7270/Q2GX49T8
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118196
PNG
(US8673966, N-(4-(7-((1-methyl-1H-imidazol-5-yl)eth...)
Show SMILES Cn1cncc1C#Cc1ccc2c(c1)occ(-c1ccc(CNS(=O)=O)cc1)c2=O
Show InChI InChI=1S/C22H17N3O4S/c1-25-14-23-12-18(25)8-4-15-5-9-19-21(10-15)29-13-20(22(19)26)17-6-2-16(3-7-17)11-24-30(27)28/h2-3,5-7,9-10,12-14,30H,11H2,1H3,(H,24,27,28)
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n/an/a<4.90n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118223
PNG
(US8673966, N-(4-(7-((1-(3-hydroxy-3-methylcyclobut...)
Show SMILES CC1(O)CC(C1)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O
Show InChI InChI=1S/C27H26N2O6S/c1-27(32)12-20(13-27)26(31)29-14-18(15-29)4-3-17-5-10-22-24(11-17)35-16-23(25(22)30)19-6-8-21(9-7-19)28-36(2,33)34/h5-11,16,18,20,28,32H,12-15H2,1-2H3
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n/an/a 5n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118228
PNG
(US8673966, N-(4-(7-((1-(2,2-difluorocyclopropane- ...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CN(C1)C(=O)C1CC1(F)F
Show InChI InChI=1/C25H20F2N2O5S/c1-35(32,33)28-18-7-5-17(6-8-18)20-14-34-22-10-15(4-9-19(22)23(20)30)2-3-16-12-29(13-16)24(31)21-11-25(21,26)27/h4-10,14,16,21,28H,11-13H2,1H3
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n/an/a 5n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118209
PNG
(US8673966, N-(4-(7-((1-(cyclopropanecarbonyl)azeti...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CN(C1)C(=O)C1CC1
Show InChI InChI=1S/C25H22N2O5S/c1-33(30,31)26-20-9-7-18(8-10-20)22-15-32-23-12-16(4-11-21(23)24(22)28)2-3-17-13-27(14-17)25(29)19-5-6-19/h4,7-12,15,17,19,26H,5-6,13-14H2,1H3
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n/an/a 5n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118232
PNG
(US8673966, tert-butyl 1-(3-((3-(4- (methylsulfonam...)
Show SMILES CC(C)(C)OC(=O)NC1(CC1)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O
Show InChI InChI=1S/C30H31N3O7S/c1-29(2,3)40-28(36)31-30(13-14-30)27(35)33-16-20(17-33)6-5-19-7-12-23-25(15-19)39-18-24(26(23)34)21-8-10-22(11-9-21)32-41(4,37)38/h7-12,15,18,20,32H,13-14,16-17H2,1-4H3,(H,31,36)
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n/an/a 5n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118230
PNG
(US8673966, N-(4-(7-((1-(1-methylcyclopropanecarbon...)
Show SMILES CC1(CC1)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O
Show InChI InChI=1S/C26H24N2O5S/c1-26(11-12-26)25(30)28-14-18(15-28)4-3-17-5-10-21-23(13-17)33-16-22(24(21)29)19-6-8-20(9-7-19)27-34(2,31)32/h5-10,13,16,18,27H,11-12,14-15H2,1-2H3
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n/an/a 6n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118231
PNG
(US8673966, tert-butyl 1-(3-((3-(4-(methylsulfonami...)
Show SMILES CC(C)(C)OC(=O)NC1(CCC1)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O
Show InChI InChI=1S/C31H33N3O7S/c1-30(2,3)41-29(37)32-31(14-5-15-31)28(36)34-17-21(18-34)7-6-20-8-13-24-26(16-20)40-19-25(27(24)35)22-9-11-23(12-10-22)33-42(4,38)39/h8-13,16,19,21,33H,5,14-15,17-18H2,1-4H3,(H,32,37)
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n/an/a 6n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118225
PNG
(US8673966, N-(4-(7-((1-(3-methyloxetane-3- carbony...)
Show SMILES CC1(COC1)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O
Show InChI InChI=1S/C26H24N2O6S/c1-26(15-33-16-26)25(30)28-12-18(13-28)4-3-17-5-10-21-23(11-17)34-14-22(24(21)29)19-6-8-20(9-7-19)27-35(2,31)32/h5-11,14,18,27H,12-13,15-16H2,1-2H3
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n/an/a 6n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118220
PNG
(US8673966, N-(4-(7-((1-(3,3-difluorocyclobutanecar...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CN(C1)C(=O)C1CC(F)(F)C1
Show InChI InChI=1S/C26H22F2N2O5S/c1-36(33,34)29-20-7-5-18(6-8-20)22-15-35-23-10-16(4-9-21(23)24(22)31)2-3-17-13-30(14-17)25(32)19-11-26(27,28)12-19/h4-10,15,17,19,29H,11-14H2,1H3
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n/an/a 6n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118211
PNG
(US8673966, N-(4-(7-((1-(cyclopropanecarbonyl)piper...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C27H26N2O5S/c1-35(32,33)28-22-9-7-20(8-10-22)24-17-34-25-16-19(4-11-23(25)26(24)30)3-2-18-12-14-29(15-13-18)27(31)21-5-6-21/h4,7-11,16-18,21,28H,5-6,12-15H2,1H3
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n/an/a 6.5n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118213
PNG
(US8673966, N-(4-(7-((1-isopropyl-1H-imidazol-5- yl...)
Show SMILES CC(C)n1cncc1C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O
Show InChI InChI=1S/C24H21N3O4S/c1-16(2)27-15-25-13-20(27)10-4-17-5-11-21-23(12-17)31-14-22(24(21)28)18-6-8-19(9-7-18)26-32(3,29)30/h5-9,11-16,26H,1-3H3
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n/an/a 7n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118219
PNG
(US8673966, N-(4-(7-((1-(3-methoxypropanoyl)azetidi...)
Show SMILES COCCC(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O
Show InChI InChI=1S/C25H24N2O6S/c1-32-12-11-24(28)27-14-18(15-27)4-3-17-5-10-21-23(13-17)33-16-22(25(21)29)19-6-8-20(9-7-19)26-34(2,30)31/h5-10,13,16,18,26H,11-12,14-15H2,1-2H3
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n/an/a 8n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118216
PNG
(US8673966, cyclopentyl 3-((3-(4- (methylsulfonamid...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CN(C1)C(=O)OC1CCCC1
Show InChI InChI=1S/C27H26N2O6S/c1-36(32,33)28-21-11-9-20(10-12-21)24-17-34-25-14-18(8-13-23(25)26(24)30)6-7-19-15-29(16-19)27(31)35-22-4-2-3-5-22/h8-14,17,19,22,28H,2-5,15-16H2,1H3
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n/an/a 9n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118207
PNG
(US8673966, tert-butyl 3-((3-(4-(methylsulfonamido)...)
Show SMILES CC(C)(C)OC(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O
Show InChI InChI=1S/C26H26N2O6S/c1-26(2,3)34-25(30)28-14-18(15-28)6-5-17-7-12-21-23(13-17)33-16-22(24(21)29)19-8-10-20(11-9-19)27-35(4,31)32/h7-13,16,18,27H,14-15H2,1-4H3
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n/an/a 9n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118208
PNG
(US8673966, N-(4-(4-oxo-7-((2-oxo-1,2-dihydropyridi...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#Cc1cc[nH]c(=O)c1
Show InChI InChI=1S/C23H16N2O5S/c1-31(28,29)25-18-7-5-17(6-8-18)20-14-30-21-12-15(4-9-19(21)23(20)27)2-3-16-10-11-24-22(26)13-16/h4-14,25H,1H3,(H,24,26)
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n/an/a 9n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50093534
PNG
(7-[3-(4-Hydroxy-phenyl)-4-oxo-4H-chromen-7-yloxy]-...)
Show SMILES OC(=O)CCCCCCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O
Show InChI InChI=1S/C22H22O6/c23-16-8-6-15(7-9-16)19-14-28-20-13-17(10-11-18(20)22(19)26)27-12-4-2-1-3-5-21(24)25/h6-11,13-14,23H,1-5,12H2,(H,24,25)
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n/an/a 9n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Hamster Liver mitochondrial ALDH-2


J Med Chem 43: 4169-79 (2000)


Article DOI: 10.1021/jm990614i
BindingDB Entry DOI: 10.7270/Q2GX49T8
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50093531
PNG
(6-[3-(4-Hydroxy-phenyl)-4-oxo-4H-chromen-7-yloxy]-...)
Show SMILES OC(=O)CCCCCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O
Show InChI InChI=1S/C21H20O6/c22-15-7-5-14(6-8-15)18-13-27-19-12-16(9-10-17(19)21(18)25)26-11-3-1-2-4-20(23)24/h5-10,12-13,22H,1-4,11H2,(H,23,24)
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n/an/a 9n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Hamster Liver mitochondrial ALDH-2


J Med Chem 43: 4169-79 (2000)


Article DOI: 10.1021/jm990614i
BindingDB Entry DOI: 10.7270/Q2GX49T8
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118226
PNG
(US8673966, N-(4-(7-((1-(2-hydroxypropanoyl)azetidi...)
Show SMILES CC(O)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O
Show InChI InChI=1/C24H22N2O6S/c1-15(27)24(29)26-12-17(13-26)4-3-16-5-10-20-22(11-16)32-14-21(23(20)28)18-6-8-19(9-7-18)25-33(2,30)31/h5-11,14-15,17,25,27H,12-13H2,1-2H3
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n/an/a 15n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118222
PNG
(US8673966, N-(4-(7-((1-(2-hydroxyacetyl)azetidin-3...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CN(C1)C(=O)CO
Show InChI InChI=1S/C23H20N2O6S/c1-32(29,30)24-18-7-5-17(6-8-18)20-14-31-21-10-15(4-9-19(21)23(20)28)2-3-16-11-25(12-16)22(27)13-26/h4-10,14,16,24,26H,11-13H2,1H3
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n/an/a 15n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118212
PNG
(US8673966, N-(4-(7-((1,2-dimethyl-1H-imidazol-5- y...)
Show SMILES Cc1ncc(C#Cc2ccc3c(c2)occ(-c2ccc(NS(C)(=O)=O)cc2)c3=O)n1C
Show InChI InChI=1S/C23H19N3O4S/c1-15-24-13-19(26(15)2)10-4-16-5-11-20-22(12-16)30-14-21(23(20)27)17-6-8-18(9-7-17)25-31(3,28)29/h5-9,11-14,25H,1-3H3
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n/an/a 15n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118224
PNG
(US8673966, N-(4-(7-((1-(2-hydroxy-2-methylpropanoy...)
Show SMILES CC(C)(O)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O
Show InChI InChI=1S/C25H24N2O6S/c1-25(2,30)24(29)27-13-17(14-27)5-4-16-6-11-20-22(12-16)33-15-21(23(20)28)18-7-9-19(10-8-18)26-34(3,31)32/h6-12,15,17,26,30H,13-14H2,1-3H3
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n/an/a 16n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118203
PNG
(US8673966, N-(4-(4-oxo-7-(pyridin-3-ylethynyl)-4H-...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#Cc1cccnc1
Show InChI InChI=1S/C23H16N2O4S/c1-30(27,28)25-19-9-7-18(8-10-19)21-15-29-22-13-16(6-11-20(22)23(21)26)4-5-17-3-2-12-24-14-17/h2-3,6-15,25H,1H3
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n/an/a 21n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM153687
PNG
(US9000015, 4)
Show SMILES Cc1cccc(Cl)c1C(=O)NCc1ccc(cc1)-c1cc[nH]c(=O)c1
Show InChI InChI=1S/C20H17ClN2O2/c1-13-3-2-4-17(21)19(13)20(25)23-12-14-5-7-15(8-6-14)16-9-10-22-18(24)11-16/h2-11H,12H2,1H3,(H,22,24)(H,23,25)
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n/an/a 23n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US9000015 (2015)


BindingDB Entry DOI: 10.7270/Q28S4NNX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM153690
PNG
(US9000015, 7 | US9610299, Example 7)
Show SMILES Fc1ccc(F)c(C(=O)NCc2ccc(cc2)-c2cc[nH]c(=O)c2)c1Cl
Show InChI InChI=1S/C19H13ClF2N2O2/c20-18-15(22)6-5-14(21)17(18)19(26)24-10-11-1-3-12(4-2-11)13-7-8-23-16(25)9-13/h1-9H,10H2,(H,23,25)(H,24,26)
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n/an/a 23n/an/an/an/an/an/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US9610299 (2017)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2FQ9ZPV
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM153696
PNG
(US9000015, 13 | US9610299, Example 13)
Show SMILES Fc1c[nH]c(=O)cc1-c1ccc(CNC(=O)c2c(Cl)cccc2Cl)cc1
Show InChI InChI=1S/C19H13Cl2FN2O2/c20-14-2-1-3-15(21)18(14)19(26)24-9-11-4-6-12(7-5-11)13-8-17(25)23-10-16(13)22/h1-8,10H,9H2,(H,23,25)(H,24,26)
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n/an/a 25n/an/an/an/an/an/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US9610299 (2017)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2FQ9ZPV
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM153696
PNG
(US9000015, 13 | US9610299, Example 13)
Show SMILES Fc1c[nH]c(=O)cc1-c1ccc(CNC(=O)c2c(Cl)cccc2Cl)cc1
Show InChI InChI=1S/C19H13Cl2FN2O2/c20-14-2-1-3-15(21)18(14)19(26)24-9-11-4-6-12(7-5-11)13-8-17(25)23-10-16(13)22/h1-8,10H,9H2,(H,23,25)(H,24,26)
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n/an/a 25n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US9000015 (2015)


BindingDB Entry DOI: 10.7270/Q28S4NNX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118227
PNG
(US8673966, N-(4-(7-((1-(1-methylpiperidine-4- carb...)
Show SMILES CN1CCC(CC1)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O
Show InChI InChI=1S/C28H29N3O5S/c1-30-13-11-22(12-14-30)28(33)31-16-20(17-31)4-3-19-5-10-24-26(15-19)36-18-25(27(24)32)21-6-8-23(9-7-21)29-37(2,34)35/h5-10,15,18,20,22,29H,11-14,16-17H2,1-2H3
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n/an/a 35n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50409029
PNG
(DAIDZIN)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/s2
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n/an/a 40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Hamster Liver mitochondrial ALDH-2


J Med Chem 43: 4169-79 (2000)


Article DOI: 10.1021/jm990614i
BindingDB Entry DOI: 10.7270/Q2GX49T8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50104892
PNG
(8-(3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yloxy)oc...)
Show SMILES OC(=O)CCCCCCCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O
Show InChI InChI=1S/C23H24O6/c24-17-9-7-16(8-10-17)20-15-29-21-14-18(11-12-19(21)23(20)27)28-13-5-3-1-2-4-6-22(25)26/h7-12,14-15,24H,1-6,13H2,(H,25,26)
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n/an/a 40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of hamster liver aldehyde dehydrogenase ALDH-2


J Med Chem 44: 3320-8 (2001)


Article DOI: 10.1021/jm0101390
BindingDB Entry DOI: 10.7270/Q2CC0ZZZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50093535
PNG
(11-(3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yloxy)u...)
Show SMILES OC(=O)CCCCCCCCCCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O
Show InChI InChI=1S/C26H30O6/c27-20-12-10-19(11-13-20)23-18-32-24-17-21(14-15-22(24)26(23)30)31-16-8-6-4-2-1-3-5-7-9-25(28)29/h10-15,17-18,27H,1-9,16H2,(H,28,29)
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n/an/a 40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of hamster liver aldehyde dehydrogenase ALDH-2


J Med Chem 44: 3320-8 (2001)


Article DOI: 10.1021/jm0101390
BindingDB Entry DOI: 10.7270/Q2CC0ZZZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50104896
PNG
(7-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)-3-(4-hydro...)
Show SMILES OCCOCCOCCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O
Show InChI InChI=1S/C21H22O7/c22-7-8-25-9-10-26-11-12-27-17-5-6-18-20(13-17)28-14-19(21(18)24)15-1-3-16(23)4-2-15/h1-6,13-14,22-23H,7-12H2
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n/an/a 40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of hamster liver aldehyde dehydrogenase ALDH-2


J Med Chem 44: 3320-8 (2001)


Article DOI: 10.1021/jm0101390
BindingDB Entry DOI: 10.7270/Q2CC0ZZZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50093538
PNG
(3-(4-Hydroxyphenyl)-7-ethoxychromen-4-one | 7-Etho...)
Show SMILES CCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O
Show InChI InChI=1S/C17H14O4/c1-2-20-13-7-8-14-16(9-13)21-10-15(17(14)19)11-3-5-12(18)6-4-11/h3-10,18H,2H2,1H3
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n/an/a 40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Hamster Liver mitochondrial ALDH-2


J Med Chem 43: 4169-79 (2000)


Article DOI: 10.1021/jm990614i
BindingDB Entry DOI: 10.7270/Q2GX49T8
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118217
PNG
(US8673966, N-(4-(4-oxo-7-((tetrahydro-2H-pyran-4- ...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CCOCC1
Show InChI InChI=1S/C23H21NO5S/c1-30(26,27)24-19-7-5-18(6-8-19)21-15-29-22-14-17(4-9-20(22)23(21)25)3-2-16-10-12-28-13-11-16/h4-9,14-16,24H,10-13H2,1H3
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n/an/a 43n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118197
PNG
(US8673966, N-(4-(7-(3-methoxyprop-1-ynyl)-4-oxo-4H...)
Show SMILES COCC#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O
Show InChI InChI=1S/C20H17NO5S/c1-25-11-3-4-14-5-10-17-19(12-14)26-13-18(20(17)22)15-6-8-16(9-7-15)21-27(2,23)24/h5-10,12-13,21H,11H2,1-2H3
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US Patent
n/an/a 47n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50093537
PNG
(10-(3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yloxy)d...)
Show SMILES OC(=O)CCCCCCCCCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O
Show InChI InChI=1S/C25H28O6/c26-19-11-9-18(10-12-19)22-17-31-23-16-20(13-14-21(23)25(22)29)30-15-7-5-3-1-2-4-6-8-24(27)28/h9-14,16-17,26H,1-8,15H2,(H,27,28)
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n/an/a 50n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of hamster liver aldehyde dehydrogenase ALDH-2


J Med Chem 44: 3320-8 (2001)


Article DOI: 10.1021/jm0101390
BindingDB Entry DOI: 10.7270/Q2CC0ZZZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50093534
PNG
(7-[3-(4-Hydroxy-phenyl)-4-oxo-4H-chromen-7-yloxy]-...)
Show SMILES OC(=O)CCCCCCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O
Show InChI InChI=1S/C22H22O6/c23-16-8-6-15(7-9-16)19-14-28-20-13-17(10-11-18(20)22(19)26)27-12-4-2-1-3-5-21(24)25/h6-11,13-14,23H,1-5,12H2,(H,24,25)
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n/an/a 50n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of hamster liver aldehyde dehydrogenase ALDH-2


J Med Chem 44: 3320-8 (2001)


Article DOI: 10.1021/jm0101390
BindingDB Entry DOI: 10.7270/Q2CC0ZZZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50448802
PNG
(CHEMBL3128207)
Show SMILES Brc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C16H12BrNO2/c17-12-6-7-14-13(10-12)15(19)16(20)18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
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n/an/a 50n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118202
PNG
(US8673966, N-(4-(4-oxo-7-(pyrimidin-5-ylethynyl)-4...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#Cc1cncnc1
Show InChI InChI=1S/C22H15N3O4S/c1-30(27,28)25-18-7-5-17(6-8-18)20-13-29-21-10-15(4-9-19(21)22(20)26)2-3-16-11-23-14-24-12-16/h4-14,25H,1H3
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US Patent
n/an/a 57n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118193
PNG
(US8673966, N-(4-(7-(cyclopropylethynyl)-4-oxo-4H- ...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CC1
Show InChI InChI=1S/C21H17NO4S/c1-27(24,25)22-17-9-7-16(8-10-17)19-13-26-20-12-15(5-4-14-2-3-14)6-11-18(20)21(19)23/h6-14,22H,2-3H2,1H3
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n/an/a 57.7n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50093531
PNG
(6-[3-(4-Hydroxy-phenyl)-4-oxo-4H-chromen-7-yloxy]-...)
Show SMILES OC(=O)CCCCCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O
Show InChI InChI=1S/C21H20O6/c22-15-7-5-14(6-8-15)18-13-27-19-12-16(9-10-17(19)21(18)25)26-11-3-1-2-4-20(23)24/h5-10,12-13,22H,1-4,11H2,(H,23,24)
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n/an/a 60n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of hamster liver aldehyde dehydrogenase ALDH-2


J Med Chem 44: 3320-8 (2001)


Article DOI: 10.1021/jm0101390
BindingDB Entry DOI: 10.7270/Q2CC0ZZZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM153684
PNG
(US9000015, 1 | US9610299, Example 1)
Show SMILES COCCOc1cc(Cl)c(C(=O)NCc2ccc(cc2)-c2cc[nH]c(=O)c2)c(Cl)c1
Show InChI InChI=1S/C22H20Cl2N2O4/c1-29-8-9-30-17-11-18(23)21(19(24)12-17)22(28)26-13-14-2-4-15(5-3-14)16-6-7-25-20(27)10-16/h2-7,10-12H,8-9,13H2,1H3,(H,25,27)(H,26,28)
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US Patent
n/an/a 63n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US9000015 (2015)


BindingDB Entry DOI: 10.7270/Q28S4NNX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM153684
PNG
(US9000015, 1 | US9610299, Example 1)
Show SMILES COCCOc1cc(Cl)c(C(=O)NCc2ccc(cc2)-c2cc[nH]c(=O)c2)c(Cl)c1
Show InChI InChI=1S/C22H20Cl2N2O4/c1-29-8-9-30-17-11-18(23)21(19(24)12-17)22(28)26-13-14-2-4-15(5-3-14)16-6-7-25-20(27)10-16/h2-7,10-12H,8-9,13H2,1H3,(H,25,27)(H,26,28)
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US Patent
n/an/a 63n/an/an/an/an/an/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US9610299 (2017)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2FQ9ZPV
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118221
PNG
(US8673966, N-(4-(7-((1-(3-(dimethylamino)propanoyl...)
Show SMILES CN(C)CCC(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O
Show InChI InChI=1S/C26H27N3O5S/c1-28(2)13-12-25(30)29-15-19(16-29)5-4-18-6-11-22-24(14-18)34-17-23(26(22)31)20-7-9-21(10-8-20)27-35(3,32)33/h6-11,14,17,19,27H,12-13,15-16H2,1-3H3
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n/an/a 64n/an/an/an/a7.4n/a



Gilead Sciences Inc

US Patent


Assay Description
Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...


US Patent US8673966 (2014)


BindingDB Entry DOI: 10.7270/Q2QZ28MX
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236909
PNG
(CHEMBL4090473)
Show SMILES Cc1oc2cc3oc(=O)c4CCCCc4c3cc2c1C
Show InChI InChI=1S/C17H16O3/c1-9-10(2)19-15-8-16-14(7-13(9)15)11-5-3-4-6-12(11)17(18)20-16/h7-8H,3-6H2,1-2H3
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n/an/a 67n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Agonist effect on the Dopamine D4.2 receptor was determined by evaluating effective concentration causing stimulation of mitogenesis


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236905
PNG
(CHEMBL1349972)
Show SMILES Cc1oc2cc3oc(=O)c4CCCc4c3cc2c1C
Show InChI InChI=1S/C16H14O3/c1-8-9(2)18-14-7-15-13(6-12(8)14)10-4-3-5-11(10)16(17)19-15/h6-7H,3-5H2,1-2H3
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n/an/a 67n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H ...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50104880
PNG
(7-(2-Hydroxy-ethoxy)-3-(4-hydroxy-phenyl)-chromen-...)
Show SMILES OCCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O
Show InChI InChI=1S/C17H14O5/c18-7-8-21-13-5-6-14-16(9-13)22-10-15(17(14)20)11-1-3-12(19)4-2-11/h1-6,9-10,18-19H,7-8H2
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n/an/a 70n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of hamster liver aldehyde dehydrogenase ALDH-2


J Med Chem 44: 3320-8 (2001)


Article DOI: 10.1021/jm0101390
BindingDB Entry DOI: 10.7270/Q2CC0ZZZ
More data for this
Ligand-Target Pair
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