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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50013898   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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Article
PubMed
n/an/a 400n/an/an/an/an/an/a



Instituto Biomar, S.A.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined


J Med Chem 46: 5208-21 (2003)


Article DOI: 10.1021/jm030957n
BindingDB Entry DOI: 10.7270/Q20Z72PQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50135849
PNG
(2,3,4-trichloro-6-(3,4,5-trichloro-2-hydroxyphenox...)
Show SMILES Oc1c(Oc2cc(Cl)c(Cl)c(Cl)c2O)cc(Cl)c(Cl)c1Cl
Show InChI InChI=1S/C12H4Cl6O3/c13-3-1-5(11(19)9(17)7(3)15)21-6-2-4(14)8(16)10(18)12(6)20/h1-2,19-20H
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n/an/a 3.20E+3n/an/an/an/an/an/a



Instituto Biomar, S.A.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined


J Med Chem 46: 5208-21 (2003)


Article DOI: 10.1021/jm030957n
BindingDB Entry DOI: 10.7270/Q20Z72PQ
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50135852
PNG
(2,3,4-tribromo-6-(3,4-dibromo-5-fluoro-2-hydroxyph...)
Show SMILES Oc1c(Br)c(Br)c(F)cc1Oc1cc(Br)c(Br)c(Br)c1O
Show InChI InChI=1S/C12H4Br5FO3/c13-3-1-5(11(19)9(16)7(3)14)21-6-2-4(18)8(15)10(17)12(6)20/h1-2,19-20H
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n/an/a 3.20E+3n/an/an/an/an/an/a



Instituto Biomar, S.A.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined


J Med Chem 46: 5208-21 (2003)


Article DOI: 10.1021/jm030957n
BindingDB Entry DOI: 10.7270/Q20Z72PQ
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Instituto Biomar, S.A.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined


J Med Chem 46: 5208-21 (2003)


Article DOI: 10.1021/jm030957n
BindingDB Entry DOI: 10.7270/Q20Z72PQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50135854
PNG
(2,4-Dibromo-6-(3,4,5-tribromo-2-hydroxy-phenoxy)-b...)
Show SMILES Oc1c(Br)cc(Oc2cc(Br)c(Br)c(Br)c2O)c(O)c1Br
Show InChI InChI=1S/C12H5Br5O4/c13-3-1-5(11(19)8(16)7(3)15)21-6-2-4(14)10(18)9(17)12(6)20/h1-2,18-20H
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n/an/a 4.40E+3n/an/an/an/an/an/a



Instituto Biomar, S.A.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined


J Med Chem 46: 5208-21 (2003)


Article DOI: 10.1021/jm030957n
BindingDB Entry DOI: 10.7270/Q20Z72PQ
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50135850
PNG
(2,3,4,5-Tetrabromo-6-(3,4,5-tribromo-2-hydroxy-phe...)
Show SMILES Oc1c(Oc2c(O)c(Br)c(Br)c(Br)c2Br)cc(Br)c(Br)c1Br
Show InChI InChI=1S/C12H3Br7O3/c13-2-1-3(10(20)7(17)4(2)14)22-12-9(19)6(16)5(15)8(18)11(12)21/h1,20-21H
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n/an/a 5.50E+3n/an/an/an/an/an/a



Instituto Biomar, S.A.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined


J Med Chem 46: 5208-21 (2003)


Article DOI: 10.1021/jm030957n
BindingDB Entry DOI: 10.7270/Q20Z72PQ
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50135853
PNG
(2,3,4-tribromo-6-(3,4,5-tribromo-2-hydroxyphenoxy)...)
Show SMILES Oc1c(Oc2cc(Br)c(Br)c(Br)c2O)cc(Br)c(Br)c1Br
Show InChI InChI=1S/C12H4Br6O3/c13-3-1-5(11(19)9(17)7(3)15)21-6-2-4(14)8(16)10(18)12(6)20/h1-2,19-20H
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PubMed
n/an/a 5.70E+3n/an/an/an/an/an/a



Instituto Biomar, S.A.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined


J Med Chem 46: 5208-21 (2003)


Article DOI: 10.1021/jm030957n
BindingDB Entry DOI: 10.7270/Q20Z72PQ
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50135851
PNG
(2,3,4,5-tetrabromo-6-(3,5-dibromo-2-hydroxy-phenox...)
Show SMILES Oc1c(Br)cc(Br)cc1Oc1c(O)c(Br)c(Br)c(Br)c1Br
Show InChI InChI=1S/C12H4Br6O3/c13-3-1-4(14)10(19)5(2-3)21-12-9(18)7(16)6(15)8(17)11(12)20/h1-2,19-20H
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n/an/a 6.40E+3n/an/an/an/an/an/a



Instituto Biomar, S.A.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined


J Med Chem 46: 5208-21 (2003)


Article DOI: 10.1021/jm030957n
BindingDB Entry DOI: 10.7270/Q20Z72PQ
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50135856
PNG
(6-(2-Amino-3,4,5-tribromo-phenoxy)-2,3,4-tribromo-...)
Show SMILES Nc1c(Br)c(Br)c(Br)cc1Oc1cc(Br)c(Br)c(Br)c1O
Show InChI InChI=1S/C12H5Br6NO2/c13-3-1-5(11(19)9(17)7(3)15)21-6-2-4(14)8(16)10(18)12(6)20/h1-2,20H,19H2
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n/an/a 8.90E+3n/an/an/an/an/an/a



Instituto Biomar, S.A.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined


J Med Chem 46: 5208-21 (2003)


Article DOI: 10.1021/jm030957n
BindingDB Entry DOI: 10.7270/Q20Z72PQ
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50135855
PNG
(CHEMBL358713 | [2,3,4,5-Tetrabromo-6-(3,5-dibromo-...)
Show SMILES OC(=O)COc1c(Br)cc(Br)cc1Oc1c(Br)c(Br)c(Br)c(Br)c1CC(O)=O
Show InChI InChI=1S/C16H8Br6O6/c17-5-1-7(18)16(27-4-10(25)26)8(2-5)28-15-6(3-9(23)24)11(19)12(20)13(21)14(15)22/h1-2H,3-4H2,(H,23,24)(H,25,26)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Instituto Biomar, S.A.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined


J Med Chem 46: 5208-21 (2003)


Article DOI: 10.1021/jm030957n
BindingDB Entry DOI: 10.7270/Q20Z72PQ
More data for this
Ligand-Target Pair