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PDB code 1Z89

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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)

  (315/316 > 99%)
(Homo sapiens (Human))
BDBM16315
PNG
(6-[(5-chloro-3-methyl-1-benzofuran-2-)sulfonyl]-2,...)
Show SMILES Cc1c(oc2ccc(Cl)cc12)S(=O)(=O)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 0.840n/an/an/an/a7.024



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)

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

  (315/316 > 99%)
(Homo sapiens (Human))
BDBM16315
PNG
(6-[(5-chloro-3-methyl-1-benzofuran-2-)sulfonyl]-2,...)
Show SMILES Cc1c(oc2ccc(Cl)cc12)S(=O)(=O)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem 15: 7865-77 (2007)

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

  (315/316 > 99%)
(Homo sapiens (Human))
BDBM16315
PNG
(6-[(5-chloro-3-methyl-1-benzofuran-2-)sulfonyl]-2,...)
Show SMILES Cc1c(oc2ccc(Cl)cc12)S(=O)(=O)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



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 48: 6326-39 (2005)

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)  (315/316 > 99%)

(Homo sapiens (Human))
BDBM16315
JPEG
(6-[(5-chloro-3-methyl-1-benzofuran-2-)sulfonyl]-2,...)
GoogleScholar
PDB
DrugBank
MMDB
PC cid
PC sid
PDB
-34.5n/an/a6.04n/a24.9



Philipps-University Marburg





J Mol Biol 356: 45-56 (2006)


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)  (315/316 > 99%)

(Homo sapiens (Human))
BDBM16315
JPEG
(6-[(5-chloro-3-methyl-1-benzofuran-2-)sulfonyl]-2,...)
GoogleScholar
PDB
DrugBank
MMDB
PC cid
PC sid
PDB
-34.5n/an/a6.04n/a24.9



Philipps-University Marburg





J Mol Biol 356: 45-56 (2006)

Search BindingMOAD for More Affinity Data:

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