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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50036910   
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))
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)


J Med Chem 43: 1062-70 (2000)


Article DOI: 10.1021/jm990168z
BindingDB Entry DOI: 10.7270/Q2QZ2BPN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 47n/an/an/an/an/an/a



National Eye Institute

Curated by ChEMBL


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


J Med Chem 43: 1062-70 (2000)


Article DOI: 10.1021/jm990168z
BindingDB Entry DOI: 10.7270/Q2QZ2BPN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50010283
PNG
(2,7-difluorospiro[9H-fluorene-9,4'-(tetrahydro-1'H...)
Show SMILES Fc1ccc2-c3ccc(F)cc3C3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C15H8F2N2O2/c16-7-1-3-9-10-4-2-8(17)6-12(10)15(11(9)5-7)13(20)18-14(21)19-15/h1-6H,(H2,18,19,20,21)
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n/an/a 54.7n/an/an/an/an/an/a



National Eye Institute

Curated by ChEMBL


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


J Med Chem 43: 1062-70 (2000)


Article DOI: 10.1021/jm990168z
BindingDB Entry DOI: 10.7270/Q2QZ2BPN
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009777
PNG
((ponalrestat)[3-(4-Bromo-2-fluoro-benzyl)-4-oxo-3,...)
Show SMILES OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
Show InChI InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)
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n/an/a 66.5n/an/an/an/an/an/a



National Eye Institute

Curated by ChEMBL


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


J Med Chem 43: 1062-70 (2000)


Article DOI: 10.1021/jm990168z
BindingDB Entry DOI: 10.7270/Q2QZ2BPN
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50038843
PNG
((4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'...)
Show SMILES Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)[C@]3(CC(=O)NC3=O)c2c1
Show InChI InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1
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n/an/a 72.6n/an/an/an/an/an/a



National Eye Institute

Curated by ChEMBL


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


J Med Chem 43: 1062-70 (2000)


Article DOI: 10.1021/jm990168z
BindingDB Entry DOI: 10.7270/Q2QZ2BPN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50086037
PNG
(6-fluoro-2-methyl-1H,2'H,5'H-spiro[isoquinoline-4,...)
Show SMILES CN1C(=O)c2ccc(F)cc2C2(CC(=O)NC2=O)C1=O
Show InChI InChI=1S/C13H9FN2O4/c1-16-10(18)7-3-2-6(14)4-8(7)13(12(16)20)5-9(17)15-11(13)19/h2-4H,5H2,1H3,(H,15,17,19)
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n/an/a 73.2n/an/an/an/an/an/a



National Eye Institute

Curated by ChEMBL


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


J Med Chem 43: 1062-70 (2000)


Article DOI: 10.1021/jm990168z
BindingDB Entry DOI: 10.7270/Q2QZ2BPN
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50086038
PNG
(6-chloro-2-methyl-1H,2'H,5'H-spiro[isoquinoline-4,...)
Show SMILES CN1C(=O)c2ccc(Cl)cc2C2(CC(=O)NC2=O)C1=O
Show InChI InChI=1S/C13H9ClN2O4/c1-16-10(18)7-3-2-6(14)4-8(7)13(12(16)20)5-9(17)15-11(13)19/h2-4H,5H2,1H3,(H,15,17,19)
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n/an/a 78.2n/an/an/an/an/an/a



National Eye Institute

Curated by ChEMBL


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


J Med Chem 43: 1062-70 (2000)


Article DOI: 10.1021/jm990168z
BindingDB Entry DOI: 10.7270/Q2QZ2BPN
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50038846
PNG
(6-fluoro-2-(5-trifluoromethylbenzo[d][1,3]thiazol-...)
Show SMILES Fc1ccc2C(=O)N(Cc3nc4cc(ccc4s3)C(F)(F)F)C(=O)C3(CC(=O)NC3=O)c2c1
Show InChI InChI=1S/C21H11F4N3O4S/c22-10-2-3-11-12(6-10)20(7-15(29)27-18(20)31)19(32)28(17(11)30)8-16-26-13-5-9(21(23,24)25)1-4-14(13)33-16/h1-6H,7-8H2,(H,27,29,31)
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n/an/a 144n/an/an/an/an/an/a



National Eye Institute

Curated by ChEMBL


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


J Med Chem 43: 1062-70 (2000)


Article DOI: 10.1021/jm990168z
BindingDB Entry DOI: 10.7270/Q2QZ2BPN
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50086039
PNG
(CHEMBL10350 | [2-(4-Bromo-2-fluoro-benzyl)-6-fluor...)
Show SMILES OC(=O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc12
Show InChI InChI=1S/C18H12BrF2NO4/c19-10-2-1-9(15(21)5-10)8-22-17(25)12-4-3-11(20)6-13(12)14(18(22)26)7-16(23)24/h1-6,14H,7-8H2,(H,23,24)
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n/an/a 227n/an/an/an/an/an/a



National Eye Institute

Curated by ChEMBL


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


J Med Chem 43: 1062-70 (2000)


Article DOI: 10.1021/jm990168z
BindingDB Entry DOI: 10.7270/Q2QZ2BPN
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 919n/an/an/an/an/an/a



National Eye Institute

Curated by ChEMBL


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


J Med Chem 43: 1062-70 (2000)


Article DOI: 10.1021/jm990168z
BindingDB Entry DOI: 10.7270/Q2QZ2BPN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16452
PNG
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12
Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
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n/an/a 3.64E+8n/an/an/an/an/an/a



National Eye Institute

Curated by ChEMBL


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


J Med Chem 43: 1062-70 (2000)


Article DOI: 10.1021/jm990168z
BindingDB Entry DOI: 10.7270/Q2QZ2BPN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)