BDBM16238 2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5-chlorophenoxy)acetic acid::IDD 388::IDD388::{2-[(4-bromo-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
SMILES: OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
InChI Key: InChIKey=ZLIGBZRXAQNUFO-UHFFFAOYSA-N
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Aldose reductase (AR) (Homo sapiens (Human)) | BDBM16238 (2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 400 | n/a | n/a | n/a | n/a | 7.0 | 25 |
Academy of Sciences of the Czech Republic | Assay Description The assays were performed at 25 degrees Celsius in a 100mM sodium phosphate buffer (pH 7.0), with the AR protein amount reaching the Vmax and 0.2mM N... | ACS Chem Biol 8: 2484-92 (2013) Article DOI: 10.1021/cb400526n BindingDB Entry DOI: 10.7270/Q2HH6HQB | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Aldose reductase (AR) (Homo sapiens (Human)) | BDBM16238 (2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 400 | 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) | ||||||||||||
Aldose reductase (Homo sapiens (Human)) | BDBM16238 (2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc Curated by ChEMBL | Assay Description Inhibition of human ALR2 | J Med Chem 61: 6401-6420 (2018) Article DOI: 10.1021/acs.jmedchem.8b00077 BindingDB Entry DOI: 10.7270/Q2WM1GWQ | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Methylated AKR1B10 K125R/V301L (AKME2MU) (Homo sapiens (Human)) | BDBM16238 (2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...) | PDB GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 4.40E+3 | 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 member 1B10 (AKR1B10) (Homo sapiens (Human)) | BDBM16238 (2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 2.70E+3 | 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 member 1B10 (AKR1B10) (Homo sapiens (Human)) | BDBM16238 (2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 4.40E+3 | 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) |
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)) | BDBM16238 (2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...) | GoogleScholar PDB | DrugBank MMDB PC cid PC sid PDB | -10.2 | 4.63 | -14.8 | 7.50 | 8 | 24.9 | |
University of Marburg | J Mol Biol 368: 618-38 (2007) |