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BDBM228822 ALR2 inhibitor, 11

SMILES: OC(=O)COc1ccc(cc1C(=O)NCc1cccc(c1)[N+]([O-])=O)-c1ccccc1

InChI Key: InChIKey=YDJQSGAIAXGWHG-UHFFFAOYSA-N

Data: 1 Kd  1 ITC

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 228822   
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))
BDBM228822
PNG
(ALR2 inhibitor, 11)
Show SMILES OC(=O)COc1ccc(cc1C(=O)NCc1cccc(c1)[N+]([O-])=O)-c1ccccc1
Show InChI InChI=1S/C22H18N2O6/c25-21(26)14-30-20-10-9-17(16-6-2-1-3-7-16)12-19(20)22(27)23-13-15-5-4-8-18(11-15)24(28)29/h1-12H,13-14H2,(H,23,27)(H,25,26)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 15n/an/an/a8.5n/a



Philipps-Universitšt Marburg



Assay Description
The anti-His antibody (His Capture Kit, GE Healthcare) was immobilized on sensor chip CM5 (GE Healthcare), in a Biacore T200 or Biacore S200 instrume...


ACS Chem Biol 12: 1397-1415 (2017)


Article DOI: 10.1021/acschembio.7b00062
BindingDB Entry DOI: 10.7270/Q2416VXX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 228822
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Aldose reductase (AR)

(Homo sapiens (Human))
BDBM228822
JPEG
(ALR2 inhibitor, 11)
GoogleScholar
PDB
PC cid
PC sid
PDB
-10.4-2.94-13.310.6824.9



Philipps-Universitšt Marburg





ACS Chem Biol 12: 1397-1415 (2017)