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PDB code 3M4H

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldose reductase (AR)

  (314/316 > 99%)
(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

GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

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 ...


ACS Chem Biol 11: 2693-2705 (2016)

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

  (314/316 > 99%)
(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

GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

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...


ACS Chem Biol 8: 2484-92 (2013)

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

Identical Ligands in BindingDB

Found 1 hit Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Aldose reductase (AR)  (314/316 > 99%)

(Homo sapiens (Human))
BDBM16238
JPEG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...)
GoogleScholar
PDB
DrugBank
MMDB
PC cid
PC sid
PDB
-42.719.4-62.17.50824.9



University of Marburg





J Mol Biol 368: 618-38 (2007)


Similar Ligands in BindingDB*

Found 1 hit Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Aldose reductase (AR)  (314/316 > 99%)

(Homo sapiens (Human))
BDBM16238
JPEG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...)
GoogleScholar
PDB
DrugBank
MMDB
PC cid
PC sid
PDB
-42.719.4-62.17.50824.9



University of Marburg





J Mol Biol 368: 618-38 (2007)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output