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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

Data: 5 IC50  1 ITC

PDB links: 6 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 16238   
Target
(Institution)
LigandTarget
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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16238
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 400n/an/an/an/a7.025



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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16238
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

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AffyNet 
PDB
Article
PubMed
n/an/a 400n/an/an/an/an/an/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 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methylated AKR1B10 K125R/V301L (AKME2MU)


(Homo sapiens (Human))
BDBM16238
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
PDB

GoogleScholar
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MMDB
PC cid
PC sid
PDB
UniChem

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AffyNet 
PDB
Article
PubMed
n/an/a 4.40E+3n/an/an/an/an/an/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 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM16238
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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MMDB
PC cid
PC sid
PDB
UniChem

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AffyNet 
PDB
Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/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 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM16238
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 4.40E+3n/an/an/an/an/an/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 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 16238
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Aldose reductase (AR)

(Homo sapiens (Human))
BDBM16238
JPEG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...)
GoogleScholar
PDB
DrugBank
MMDB
PC cid
PC sid
PDB
-10.24.63-14.87.50824.9



University of Marburg





J Mol Biol 368: 618-38 (2007)