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BDBM16496 2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl}acetic acid::CHEMBL10413::FR 74366::Zenarestat::[3-(4-bromo-2-fluorobenzyl)-7-chloro-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl]acetic acid

SMILES: OC(=O)Cn1c2cc(Cl)ccc2c(=O)n(Cc2ccc(Br)cc2F)c1=O

InChI Key: InChIKey=SXONDGSPUVNZLO-UHFFFAOYSA-N

Data: 6 IC50

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 6 hits for monomerid = 16496   
Target
(Institution)
LigandTarget
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))
BDBM16496
PNG
(2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4...)
Show SMILES OC(=O)Cn1c2cc(Cl)ccc2c(=O)n(Cc2ccc(Br)cc2F)c1=O
Show InChI InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
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PubMed
n/an/a 8n/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


(Homo sapiens (human))
BDBM16496
PNG
(2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4...)
Show SMILES OC(=O)Cn1c2cc(Cl)ccc2c(=O)n(Cc2ccc(Br)cc2F)c1=O
Show InChI InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
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n/an/a 9.90E+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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16496
PNG
(2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4...)
Show SMILES OC(=O)Cn1c2cc(Cl)ccc2c(=O)n(Cc2ccc(Br)cc2F)c1=O
Show InChI InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
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n/an/a 42.4n/an/an/an/an/an/a



National Eye Institute

Curated by ChEMBL


Assay Description
Inhibitory Activity against Human recombinant Aldose Reductase (wild type)


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


(Homo sapiens (Human))
BDBM16496
PNG
(2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4...)
Show SMILES OC(=O)Cn1c2cc(Cl)ccc2c(=O)n(Cc2ccc(Br)cc2F)c1=O
Show InChI InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
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n/an/a 44n/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


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


(Sus scrofa)
BDBM16496
PNG
(2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4...)
Show SMILES OC(=O)Cn1c2cc(Cl)ccc2c(=O)n(Cc2ccc(Br)cc2F)c1=O
Show InChI InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate


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


(Rattus norvegicus)
BDBM16496
PNG
(2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4...)
Show SMILES OC(=O)Cn1c2cc(Cl)ccc2c(=O)n(Cc2ccc(Br)cc2F)c1=O
Show InChI InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
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n/an/a 4.40n/an/an/an/an/an/a



National Eye Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against purified rat lens aldose reductase (RLAR)


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