Wt: 419.3 BDBM16452 ![]() | Wt: 357.3 BDBM16314 ![]() | Wt: 236.1 BDBM16312 ![]() | Wt: 279.2 BDBM16512 ![]() | Wt: 144.2 BDBM50003616 ![]() |
Wt: 449.2 BDBM50038843 ![]() | Wt: 319.3 BDBM50049730 ![]() | Wt: 417.4 BDBM50321718 ![]() | Wt: 417.4 BDBM50321715 ![]() | Wt: 431.4 BDBM50321716 ![]() |
Wt: 387.3 BDBM50321717 ![]() |
Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Aldehyde reductase (Homo sapiens (human)) | BDBM16314![]() (2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 1.94E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute for Diabetes Discovery | Assay Description The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear... | J Med Chem 48: 3141-52 (2005) Article DOI: 10.1021/jm0492094 BindingDB Entry DOI: 10.7270/Q2J38QSN | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM50038843![]() ((4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 6.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Gifu Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction | Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM16312![]() ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 5.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Rational Drug Design Laboratories Curated by ChEMBL | Assay Description Tested for in vitro inhibition activity against human aldehyde reductase (AHR) | J Med Chem 43: 2479-83 (2000) Article DOI: 10.1021/jm990502r BindingDB Entry DOI: 10.7270/Q2HH6JBT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM16512![]() ((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Rational Drug Design Laboratories Curated by ChEMBL | Assay Description Tested for in vitro inhibition activity against human aldehyde reductase (AHR) | J Med Chem 43: 2479-83 (2000) Article DOI: 10.1021/jm990502r BindingDB Entry DOI: 10.7270/Q2HH6JBT | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM16312![]() ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 5.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus) Curated by ChEMBL | Assay Description Inhibitory concentration against human ALR1 Aldehyde reductase using DL-glyceraldehyde | J Med Chem 48: 5536-42 (2005) Article DOI: 10.1021/jm050412o BindingDB Entry DOI: 10.7270/Q2K35T6F | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM16512![]() ((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus) Curated by ChEMBL | Assay Description Inhibitory concentration against human ALR1 Aldehyde reductase using DL-glyceraldehyde | J Med Chem 48: 5536-42 (2005) Article DOI: 10.1021/jm050412o BindingDB Entry DOI: 10.7270/Q2K35T6F | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM50321717![]() (7-hydroxy-2-(4-methoxyphenylimino)-N-(pyridin-2-yl...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gifu Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction | Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM50321718![]() (2-(2,4-dimethoxyphenylimino)-7-hydroxy-N-(pyridin-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 3.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gifu Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction | Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM50321715![]() (2-(2,5-dimethoxyphenylimino)-7-hydroxy-N-(pyridin-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gifu Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction | Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM50321716![]() (2-(3,4-dimethoxyphenylimino)-7-hydroxy-N-(6-methyl...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gifu Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction | Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM16314![]() (2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 720 | n/a | n/a | n/a | n/a | n/a | n/a |
Gifu Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction | Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM50049730![]() (2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 2.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Gifu Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction | Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM16452![]() ((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Gifu Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction | Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM16312![]() ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 4.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Gifu Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction | Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM50003616![]() (2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 5.01E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Aristotle University of Thessaloniki Curated by ChEMBL | Assay Description Inhibition of AK1A1 | J Med Chem 53: 7756-66 (2010) Article DOI: 10.1021/jm101008m BindingDB Entry DOI: 10.7270/Q2ZS2WRM | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM50049730![]() (2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 2.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Toyama Curated by ChEMBL | Assay Description Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry | Bioorg Med Chem 20: 356-67 (2011) Article DOI: 10.1016/j.bmc.2011.10.073 BindingDB Entry DOI: 10.7270/Q2N58MTG | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldehyde reductase (Homo sapiens (human)) | BDBM16452![]() ((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet ![]() | Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 3.86E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute for Diabetes Discovery | Assay Description The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear... | J Med Chem 48: 3141-52 (2005) Article DOI: 10.1021/jm0492094 BindingDB Entry DOI: 10.7270/Q2J38QSN | |||||||||||
More data for this Ligand-Target Pair |
Cell (A) | Syringe (B) | Cell Links | Syringe Links | Cell + Syr Links | ΔG° kcal/mole | -TΔS° kcal/mole | ΔH° kcal/mole | log K | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|
Aldose reductase (AR) (Homo sapiens (Human)) | BDBM16312![]() ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...) | GoogleScholar PDB | CHEBI DrugBank MMDB PC cid PC sid PDB | -9.05 | n/a | n/a | 6.65 | n/a | 24.9 | |
Philipps-University Marburg | J Mol Biol 356: 45-56 (2006) | |||||||||
Aldose reductase (AR) (Homo sapiens (Human)) | BDBM16314![]() (2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...) | GoogleScholar PDB | CHEBI DrugBank KEGG MMDB PC cid PC sid PDB | -9.08 | n/a | n/a | 6.66 | n/a | 24.9 | |
Philipps-University Marburg | J Mol Biol 356: 45-56 (2006) | |||||||||
Aldose Reductase (ALR2) Mutant (L300P) (Homo sapiens (human)) | BDBM16512![]() ((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -9.29 | 7.10 | -16.4 | 6.81 | 8 | 24.9 | |
UMR 7104 du CNRS | J Med Chem 48: 5659-65 (2005) | |||||||||
Aldose Reductase (ALR2) Mutant (L300P) (Homo sapiens (human)) | BDBM16312![]() ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...) | GoogleScholar PDB | CHEBI DrugBank MMDB PC cid PC sid PDB | -9.24 | 1.91 | -11.2 | 6.79 | 8 | 24.9 | |
UMR 7104 du CNRS | J Med Chem 48: 5659-65 (2005) | |||||||||
Aldose reductase (AR) (Homo sapiens (Human)) | BDBM16512![]() ((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -11.2 | 6.88 | -18.0 | 8.18 | 8 | 24.9 | |
UMR 7104 du CNRS | J Med Chem 48: 5659-65 (2005) | |||||||||
Aldose reductase (AR) (Homo sapiens (Human)) | BDBM16312![]() ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...) | GoogleScholar PDB | CHEBI DrugBank MMDB PC cid PC sid PDB | -9.05 | 3.32 | -12.4 | 6.65 | 8 | 24.9 | |
UMR 7104 du CNRS | J Med Chem 48: 5659-65 (2005) |