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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50037463   
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


(Sus scrofa)
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 30n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from pig lenses


J Med Chem 47: 5076-84 (2004)


Article DOI: 10.1021/jm049756p
BindingDB Entry DOI: 10.7270/Q2NC620D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Sus scrofa)
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 1.10E+3n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from pig lenses


J Med Chem 47: 5076-84 (2004)


Article DOI: 10.1021/jm049756p
BindingDB Entry DOI: 10.7270/Q2NC620D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Sus scrofa)
BDBM50154219
PNG
(1-(4-Chloro-benzyl)-5-oxo-pyrrolidine-3-carboxylic...)
Show SMILES OC(=O)C1CN(Cc2ccc(Cl)cc2)C(=O)C1
Show InChI InChI=1S/C12H12ClNO3/c13-10-3-1-8(2-4-10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17)
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n/an/a 8.00E+3n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from pig lenses


J Med Chem 47: 5076-84 (2004)


Article DOI: 10.1021/jm049756p
BindingDB Entry DOI: 10.7270/Q2NC620D
More data for this
Ligand-Target Pair
Aldose reductase


(Sus scrofa)
BDBM50154216
PNG
(CHEMBL186124 | [1-(3-Chloro-benzyl)-1H-indol-3-yl]...)
Show SMILES OC(=O)Cc1cn(Cc2cccc(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H14ClNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2,(H,20,21)
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from pig lenses


J Med Chem 47: 5076-84 (2004)


Article DOI: 10.1021/jm049756p
BindingDB Entry DOI: 10.7270/Q2NC620D
More data for this
Ligand-Target Pair
Aldose reductase


(Sus scrofa)
BDBM50154218
PNG
(1-(3-Bromo-phenyl)-5-phenyl-1H-[1,2,3]triazole-4-c...)
Show SMILES OC(=O)c1nnn(c1-c1ccccc1)-c1cccc(Br)c1
Show InChI InChI=1S/C15H10BrN3O2/c16-11-7-4-8-12(9-11)19-14(10-5-2-1-3-6-10)13(15(20)21)17-18-19/h1-9H,(H,20,21)
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n/an/a 2.74E+5n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from pig lenses


J Med Chem 47: 5076-84 (2004)


Article DOI: 10.1021/jm049756p
BindingDB Entry DOI: 10.7270/Q2NC620D
More data for this
Ligand-Target Pair
Aldose reductase


(Sus scrofa)
BDBM50154220
PNG
(3-Benzyloxy-2-benzyloxycarbonylamino-butyric acid ...)
Show SMILES CC(OCc1ccccc1)C(NC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C19H21NO5/c1-14(24-12-15-8-4-2-5-9-15)17(18(21)22)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22)
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n/an/a>3.00E+5n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from pig lenses; no inhibition


J Med Chem 47: 5076-84 (2004)


Article DOI: 10.1021/jm049756p
BindingDB Entry DOI: 10.7270/Q2NC620D
More data for this
Ligand-Target Pair
Aldose reductase


(Sus scrofa)
BDBM50154215
PNG
(Bis-(4-chloro-benzyl)-(1H-tetrazol-5-yl)-amine | C...)
Show SMILES Clc1ccc(CN(Cc2ccc(Cl)cc2)c2nnn[nH]2)cc1
Show InChI InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)
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CHEMBL
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PC cid
PC sid
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Article
PubMed
n/an/a 3.36E+5n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from pig lenses


J Med Chem 47: 5076-84 (2004)


Article DOI: 10.1021/jm049756p
BindingDB Entry DOI: 10.7270/Q2NC620D
More data for this
Ligand-Target Pair
Aldose reductase


(Sus scrofa)
BDBM50154217
PNG
(3-(4-Chloro-benzyloxy)-2-(3,3-dimethyl-butyrylamin...)
Show SMILES CC(OCc1ccc(Cl)cc1)C(NC(=O)CC(C)(C)C)C(O)=O
Show InChI InChI=1S/C17H24ClNO4/c1-11(23-10-12-5-7-13(18)8-6-12)15(16(21)22)19-14(20)9-17(2,3)4/h5-8,11,15H,9-10H2,1-4H3,(H,19,20)(H,21,22)
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n/an/a>4.00E+5n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from pig lenses; no inhibition


J Med Chem 47: 5076-84 (2004)


Article DOI: 10.1021/jm049756p
BindingDB Entry DOI: 10.7270/Q2NC620D
More data for this
Ligand-Target Pair