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PDB code 1X97

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 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

  (269/315 = 85%)
(Rattus norvegicus)
BDBM50089423
PNG
((2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-...)
Show SMILES NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12+/m1/s1
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n/an/a 570n/an/an/an/an/an/a



Rational Drug Design Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro inhibition activity against rat Aldose reductase (AR)


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

  (315/316 > 99%)
(Homo sapiens (Human))
BDBM50089423
PNG
((2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-...)
Show SMILES NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12+/m1/s1
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n/an/a 570n/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

  (269/315 = 85%)
(Rattus norvegicus)
BDBM50089423
PNG
((2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-...)
Show SMILES NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12+/m1/s1
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n/an/a 570n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibitory concentration against rat ALR2 aldose reductase


J Med Chem 48: 5536-42 (2005)

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

  (315/316 > 99%)
(Homo sapiens (Human))
BDBM50089423
PNG
((2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-...)
Show SMILES NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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CHEMBL
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MMDB
PC cid
PC sid
PDB
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Article
PubMed
n/an/a 570n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Binding affinity for human Aldose reductase 2 expressed in Escherichia coli


J Med Chem 47: 4530-7 (2004)

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