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PDB code 1AZ1

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 11 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)

  (313/315 > 99%)
(Homo sapiens (Human))
BDBM16415
PNG
((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Show SMILES OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
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Article
PubMed
2.00E+3 -32.5n/an/an/an/an/a7.025



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose Reductase (ALR2) Mutant (C298A/W219Y)

  (315/315 = 100%)
(Homo sapiens (human))
BDBM16415
PNG
((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Show SMILES OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
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7.50E+3n/an/an/an/an/an/an/an/a



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)

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

  (267/314 = 85%)
(Rattus norvegicus)
BDBM16415
PNG
((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Show SMILES OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
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n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of crude aldose reductase of rat lens


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

  (267/314 = 85%)
(Rattus norvegicus)
BDBM16415
PNG
((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Show SMILES OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
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n/an/a 1.50E+3n/an/an/an/an/an/a



National Eye Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against purified rat lens aldose reductase (RLAR)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (ALR2)

  (271/315 = 86%)
(Bos taurus (Cattle))
BDBM16415
PNG
((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Show SMILES OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
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n/an/a 2.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase with DL-glyceraldehyde as substrate


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

  (313/315 > 99%)
(Homo sapiens (Human))
BDBM16415
PNG
((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Show SMILES OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
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n/an/a 6.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human placental aldose reductase in 30 -70% (NH4)2SO4.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (ALR2)

  (271/315 = 86%)
(Bos taurus (Cattle))
BDBM16415
PNG
((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Show SMILES OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified calf lens aldose reductase; value ranges from 10E-5 to 10E-6


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

  (313/315 > 99%)
(Homo sapiens (Human))
BDBM16415
PNG
((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Show SMILES OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
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PubMed
n/an/a 2.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human placental aldose reductase in Sepharose 4B column at time 1


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

  (313/315 > 99%)
(Homo sapiens (Human))
BDBM16415
PNG
((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Show SMILES OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
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PubMed
n/an/a 3.40E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human placental aldose reductase in Sepharose 4B column at day 7


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

  (313/315 > 99%)
(Homo sapiens (Human))
BDBM16415
PNG
((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Show SMILES OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
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PubMed
n/an/a 7.90E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human placental aldose reductase in Orange A column at day 8


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

  (313/315 > 99%)
(Homo sapiens (Human))
BDBM16415
PNG
((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Show SMILES OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
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PubMed
n/an/a 1.40E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human placental aldose reductase in Orange A column at time 2


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

Search BindingMOAD for More Affinity Data:

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