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PDB code 1AE4

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Aldehyde reductase

  (325/325 = 100%)
(Sus scrofa)
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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KEGG

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n/an/a 540n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Selectivity ratio measured as the IC50 ratio of aldehyde/aldose reductase values


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde reductase

  (305/325 = 94%)
(Homo sapiens (human))
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 720n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction


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

  (300/325 = 92%)
(Rattus norvegicus)
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 1.21E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for inhibition of Aldehyde reductase 1


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

  (305/325 = 94%)
(Homo sapiens (human))
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 1.94E+3n/an/an/an/a6.637



The Institute for Diabetes Discovery



Assay Description
The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear...


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

  (325/325 = 100%)
(Sus scrofa)
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 2.19E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of pig ALR1


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