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BDBM50080464 ALR2 inhibitor, 12::CHEMBL1405739

SMILES: OC(=O)Cn1c2ccccc2c2nnc(S)nc12

InChI Key: InChIKey=LCMDWJXBUZDEKA-UHFFFAOYSA-N

Data: 1 KI  5 IC50  1 Kd

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 7 hits for monomerid = 50080464   
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


(Rattus norvegicus)
BDBM50080464
PNG
(ALR2 inhibitor, 12 | CHEMBL1405739)
Show SMILES OC(=O)Cn1c2ccccc2c2nnc(S)nc12
Show InChI InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
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0.0890n/an/an/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate by double reciprocal plot analysis


J Med Chem 58: 2649-57 (2015)


Article DOI: 10.1021/jm5015814
BindingDB Entry DOI: 10.7270/Q2WS8VZJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50080464
PNG
(ALR2 inhibitor, 12 | CHEMBL1405739)
Show SMILES OC(=O)Cn1c2ccccc2c2nnc(S)nc12
Show InChI InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
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n/an/a 2.14E+4n/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human AKR1B10 using D-glucuronate as substrate by spectrophotometry


J Med Chem 58: 2649-57 (2015)


Article DOI: 10.1021/jm5015814
BindingDB Entry DOI: 10.7270/Q2WS8VZJ
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50080464
PNG
(ALR2 inhibitor, 12 | CHEMBL1405739)
Show SMILES OC(=O)Cn1c2ccccc2c2nnc(S)nc12
Show InChI InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
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PubMed
n/an/a 57n/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1B1 using D-glucuronate as substrate by spectrophotometry


J Med Chem 58: 2649-57 (2015)


Article DOI: 10.1021/jm5015814
BindingDB Entry DOI: 10.7270/Q2WS8VZJ
More data for this
Ligand-Target Pair
Aldose reductase-related protein 1


(Rattus norvegicus)
BDBM50080464
PNG
(ALR2 inhibitor, 12 | CHEMBL1405739)
Show SMILES OC(=O)Cn1c2ccccc2c2nnc(S)nc12
Show InChI InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
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Article
PubMed
n/an/a 4.06E+4n/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat kidney aldehyde reductase using D-glucuronate as substrate by spectrophotometry


J Med Chem 58: 2649-57 (2015)


Article DOI: 10.1021/jm5015814
BindingDB Entry DOI: 10.7270/Q2WS8VZJ
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50080464
PNG
(ALR2 inhibitor, 12 | CHEMBL1405739)
Show SMILES OC(=O)Cn1c2ccccc2c2nnc(S)nc12
Show InChI InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
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Article
PubMed
n/an/a 97n/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry


J Med Chem 58: 2649-57 (2015)


Article DOI: 10.1021/jm5015814
BindingDB Entry DOI: 10.7270/Q2WS8VZJ
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50080464
PNG
(ALR2 inhibitor, 12 | CHEMBL1405739)
Show SMILES OC(=O)Cn1c2ccccc2c2nnc(S)nc12
Show InChI InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
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UniChem

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Article
PubMed
n/an/an/a 38n/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
Aldose reductase


(Rattus norvegicus)
BDBM50080464
PNG
(ALR2 inhibitor, 12 | CHEMBL1405739)
Show SMILES OC(=O)Cn1c2ccccc2c2nnc(S)nc12
Show InChI InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
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CHEMBL
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UniChem

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Article
PubMed
n/an/a 98n/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry


J Med Chem 58: 2649-57 (2015)


Article DOI: 10.1021/jm5015814
BindingDB Entry DOI: 10.7270/Q2WS8VZJ
More data for this
Ligand-Target Pair