Found 20 hits Enzyme Inhibition Constant Data 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 |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
UniProtKB/SwissProt
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CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
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Similars
| PDB Article PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | 7.0 | n/a |
Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire
| Assay Description The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ... |
ACS Chem Biol 11: 2693-2705 (2016)
Article DOI: 10.1021/acschembio.6b00382 BindingDB Entry DOI: 10.7270/Q2NG4PFZ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
UniProtKB/SwissProt
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Patents
Similars
| PDB Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | 7.0 | 24 |
Pfizer
| Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ... |
J Med Chem 46: 2283-6 (2003)
Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
UniProtKB/SwissProt
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| PDB PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta. |
J Med Chem 34: 108-22 (1991)
BindingDB Entry DOI: 10.7270/Q2513X6H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(269/315 = 85%)† (Rattus norvegicus) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB MMDB
Reactome pathway KEGG
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| PDB PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Compound was tested for the inhibition of the rat lens aldose reductase using the substrate as glyceraldehyde |
J Med Chem 34: 108-22 (1991)
BindingDB Entry DOI: 10.7270/Q2513X6H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
UniProtKB/SwissProt
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| PDB PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Compound was tested for the inhibition of the human placental aldose reductase using the substrate as glyceraldehyde. |
J Med Chem 34: 108-22 (1991)
BindingDB Entry DOI: 10.7270/Q2513X6H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(269/315 = 85%)† (Rattus norvegicus) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| PDB Article PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Slovak Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry |
J Med Chem 58: 2649-57 (2015)
Article DOI: 10.1021/jm5015814 BindingDB Entry DOI: 10.7270/Q2WS8VZJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
UniProtKB/SwissProt
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| PDB Article PubMed
| n/a | n/a | 60 | 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 aldose reductase expressed in Escherichia coli BL21(DE3) mediated NADPH linked pyridine-3-aldehyde reducti... |
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) |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
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| PDB PubMed
| n/a | n/a | 36.4 | n/a | n/a | n/a | n/a | n/a | n/a |
National Eye Institute
Curated by ChEMBL
| Assay Description Inhibitory Activity against Human recombinant Aldose Reductase (wild type) |
J Med Chem 43: 1062-70 (2000)
BindingDB Entry DOI: 10.7270/Q2QZ2BPN |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
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| PDB Article PubMed
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Aristotle University of Thessaloniki
Curated by ChEMBL
| Assay Description Inhibitory activity against aldose reductase enzyme |
J Med Chem 46: 417-26 (2003)
Article DOI: 10.1021/jm0209477 BindingDB Entry DOI: 10.7270/Q2PG1SGT |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
UniProtKB/SwissProt
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Patents
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| PDB Article PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University
Curated by ChEMBL
| Assay Description Inhibition of human recombinant aldose reductase |
Bioorg Med Chem 16: 3245-54 (2008)
Article DOI: 10.1016/j.bmc.2007.12.016 BindingDB Entry DOI: 10.7270/Q2PZ59P2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
UniProtKB/SwissProt
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| PDB Article PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania
Curated by ChEMBL
| Assay Description Inhibition of recombinant AKR1B1 assessed as NADP+ dependent reduction of DL-glyceraldehyde by fluorescence assay |
J Med Chem 55: 2311-23 (2012)
Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(269/315 = 85%)† (Rattus norvegicus) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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Patents
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| PDB PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Compound was tested for the inhibition of the human placental aldose reductase using the substrate as glyceraldehyde. |
J Med Chem 34: 108-22 (1991)
BindingDB Entry DOI: 10.7270/Q2513X6H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
UniProtKB/SwissProt
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Patents
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| PDB PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Compound was tested for the rate of reduction of glyceraldehyde by human placental aldose reductase. |
J Med Chem 34: 108-22 (1991)
BindingDB Entry DOI: 10.7270/Q2513X6H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
UniProtKB/SwissProt
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Patents
Similars
| PDB PubMed
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Compound was tested for the inhibition of the rat lens aldose reductase using the substrate as glucose. |
J Med Chem 34: 108-22 (1991)
BindingDB Entry DOI: 10.7270/Q2513X6H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
UniProtKB/SwissProt
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Patents
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| PDB Article PubMed
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Jain University
Curated by ChEMBL
| Assay Description Inhibition of human placental aldose reductase using glyceraldehyde as substrate in presence of NADPH |
Eur J Med Chem 138: 1002-1033 (2017)
Article DOI: 10.1016/j.ejmech.2017.07.038 BindingDB Entry DOI: 10.7270/Q2C24ZZC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
UniProtKB/SwissProt
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Patents
Similars
| PDB Article PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Slovak Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of recombinant human AKR1B1 using D,L-glyceraldehyde as substrate |
Bioorg Med Chem 25: 6353-6360 (2017)
Article DOI: 10.1016/j.bmc.2017.10.005 BindingDB Entry DOI: 10.7270/Q23T9KSK |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
UniProtKB/SwissProt
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Patents
Similars
| PDB PubMed
| n/a | n/a | 4.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc
Curated by ChEMBL
| Assay Description Inhibitory activity against aldose reductase isolated from human placenta |
J Med Chem 35: 2155-62 (1992)
BindingDB Entry DOI: 10.7270/Q2KK99RR |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
UniProtKB/SwissProt
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Patents
Similars
| PDB PubMed
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against aldose reductase isolated from human placenta |
J Med Chem 35: 457-65 (1992)
BindingDB Entry DOI: 10.7270/Q28051K1 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(269/315 = 85%)† (Rattus norvegicus) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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Patents
Similars
| PDB Article PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Slovak Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of Wistar rat lens aldose reductase 2 |
Bioorg Med Chem 16: 4908-20 (2008)
Article DOI: 10.1016/j.bmc.2008.03.039 BindingDB Entry DOI: 10.7270/Q2HQ42PT |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldo-keto reductase family 1 member B1
(315/316 > 99%)† (Homo sapiens (Human)) | BDBM16452
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | PDB
UniProtKB/SwissProt
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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) |