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BDBM50151407 (2S,4R)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE::6-fluoro-2'',5''-dioxo-(2S,4''R)-spiro[3,4-dihydro-2H-chromene-4,4''-(1''H,2''H-imidazole)]-2-carboxamide::CHEMBL189464

SMILES: NC(=O)[C@@H]1C[C@@]2(NC(=O)NC2=O)c2cc(F)ccc2O1

InChI Key: InChIKey=WAAPEIZFCHNLKK-QPUJVOFHSA-N

Data: 1 IC50

PDB links: 2 PDB IDs match this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50151407   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50151407
PNG
((2S,4R)-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+/m0/s1
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PDB
Article
PubMed
n/an/a 1.10E+4n/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)