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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Aldose reductase (AR)' and Ligand = 'BDBM16239'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16239
PNG
(2-(5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}ph...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
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Article
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n/an/a 6n/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)


Article DOI: 10.1016/j.bmc.2007.08.019
BindingDB Entry DOI: 10.7270/Q2QR4WV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16239
PNG
(2-(5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}ph...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
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UniProtKB/TrEMBL

antibodypedia
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PC sid
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Patents

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Article
PubMed
n/an/an/a 14n/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)