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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50004024   
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
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50478795
PNG
(CHEMBL476908)
Show SMILES [O-]C(=O)Cc1ccc2[nH]c3CCN(CCc4ccccc4)Cc3c2c1
Show InChI InChI=1S/C21H22N2O2/c24-21(25)13-16-6-7-19-17(12-16)18-14-23(11-9-20(18)22-19)10-8-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2,(H,24,25)/p-1
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 1.05E+4n/an/an/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase 2 using NADPH as substrate

Bioorg Med Chem 16: 4908-20 (2008)


Article DOI: 10.1016/j.bmc.2008.03.039
BindingDB Entry DOI: 10.7270/Q2HQ42PT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50478794
PNG
(CHEMBL477942)
Show SMILES [O-]C(=O)Cc1ccc2[nH]c3CCN(Cc4ccccc4)Cc3c2c1
Show InChI InChI=1S/C20H20N2O2/c23-20(24)11-15-6-7-18-16(10-15)17-13-22(9-8-19(17)21-18)12-14-4-2-1-3-5-14/h1-7,10,21H,8-9,11-13H2,(H,23,24)/p-1
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 1.10E+4n/an/an/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase 2 using NADPH as substrate

Bioorg Med Chem 16: 4908-20 (2008)


Article DOI: 10.1016/j.bmc.2008.03.039
BindingDB Entry DOI: 10.7270/Q2HQ42PT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50478795
PNG
(CHEMBL476908)
Show SMILES [O-]C(=O)Cc1ccc2[nH]c3CCN(CCc4ccccc4)Cc3c2c1
Show InChI InChI=1S/C21H22N2O2/c24-21(25)13-16-6-7-19-17(12-16)18-14-23(11-9-20(18)22-19)10-8-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2,(H,24,25)/p-1
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 1.77E+4n/an/an/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase 2 using D,L-glyceraldehyde as substrate

Bioorg Med Chem 16: 4908-20 (2008)


Article DOI: 10.1016/j.bmc.2008.03.039
BindingDB Entry DOI: 10.7270/Q2HQ42PT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50478794
PNG
(CHEMBL477942)
Show SMILES [O-]C(=O)Cc1ccc2[nH]c3CCN(Cc4ccccc4)Cc3c2c1
Show InChI InChI=1S/C20H20N2O2/c23-20(24)11-15-6-7-18-16(10-15)17-13-22(9-8-19(17)21-18)12-14-4-2-1-3-5-14/h1-7,10,21H,8-9,11-13H2,(H,23,24)/p-1
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 1.79E+4n/an/an/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase 2 using D,L-glyceraldehyde as substrate

Bioorg Med Chem 16: 4908-20 (2008)


Article DOI: 10.1016/j.bmc.2008.03.039
BindingDB Entry DOI: 10.7270/Q2HQ42PT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		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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PDB
Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase 2

Bioorg Med Chem 16: 4908-20 (2008)


Article DOI: 10.1016/j.bmc.2008.03.039
BindingDB Entry DOI: 10.7270/Q2HQ42PT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50478795
PNG
(CHEMBL476908)
Show SMILES [O-]C(=O)Cc1ccc2[nH]c3CCN(CCc4ccccc4)Cc3c2c1
Show InChI InChI=1S/C21H22N2O2/c24-21(25)13-16-6-7-19-17(12-16)18-14-23(11-9-20(18)22-19)10-8-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2,(H,24,25)/p-1
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n/an/a 1.67E+4n/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase 2

Bioorg Med Chem 16: 4908-20 (2008)


Article DOI: 10.1016/j.bmc.2008.03.039
BindingDB Entry DOI: 10.7270/Q2HQ42PT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50478794
PNG
(CHEMBL477942)
Show SMILES [O-]C(=O)Cc1ccc2[nH]c3CCN(Cc4ccccc4)Cc3c2c1
Show InChI InChI=1S/C20H20N2O2/c23-20(24)11-15-6-7-18-16(10-15)17-13-22(9-8-19(17)21-18)12-14-4-2-1-3-5-14/h1-7,10,21H,8-9,11-13H2,(H,23,24)/p-1
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n/an/a 1.82E+4n/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase 2

Bioorg Med Chem 16: 4908-20 (2008)


Article DOI: 10.1016/j.bmc.2008.03.039
BindingDB Entry DOI: 10.7270/Q2HQ42PT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50478791
PNG
(CHEMBL477933)
Show SMILES CN1CCc2[nH]c3ccc(CC([O-])=O)cc3c2C1
Show InChI InChI=1S/C14H16N2O2/c1-16-5-4-13-11(8-16)10-6-9(7-14(17)18)2-3-12(10)15-13/h2-3,6,15H,4-5,7-8H2,1H3,(H,17,18)/p-1
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n/an/a 5.40E+4n/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase 2

Bioorg Med Chem 16: 4908-20 (2008)


Article DOI: 10.1016/j.bmc.2008.03.039
BindingDB Entry DOI: 10.7270/Q2HQ42PT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50478793
PNG
(CHEMBL479175)
Show SMILES [Na;v0+].[H][C@]12[#6]-[#6]-[#7](-[#6]-c3ccccc3)-[#6][C@@]1([H])c1cc(-[#6]-[#6](-[#8-])=O)ccc1-[#7]2 |r|
Show InChI InChI=1S/C20H22N2O2.Na/c23-20(24)11-15-6-7-18-16(10-15)17-13-22(9-8-19(17)21-18)12-14-4-2-1-3-5-14;/h1-7,10,17,19,21H,8-9,11-13H2,(H,23,24);/q;+1/p-1/t17-,19-;/m0./s1
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n/an/a 2.66E+5n/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase 2

Bioorg Med Chem 16: 4908-20 (2008)


Article DOI: 10.1016/j.bmc.2008.03.039
BindingDB Entry DOI: 10.7270/Q2HQ42PT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50478796
PNG
(CHEMBL479174)
Show SMILES [K;v0+].[H][C@]12[#6]-[#6]-[#7](-[#6])-[#6][C@@]1([H])c1cc(-[#6]-[#6](-[#8-])=O)ccc1-[#7]2 |r|
Show InChI InChI=1S/C14H18N2O2.K/c1-16-5-4-13-11(8-16)10-6-9(7-14(17)18)2-3-12(10)15-13;/h2-3,6,11,13,15H,4-5,7-8H2,1H3,(H,17,18);/q;+1/p-1/t11-,13-;/m0./s1
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n/an/a 3.81E+5n/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase 2

Bioorg Med Chem 16: 4908-20 (2008)


Article DOI: 10.1016/j.bmc.2008.03.039
BindingDB Entry DOI: 10.7270/Q2HQ42PT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50478797
PNG
(DEHYDROSTOBADINE)
Show SMILES CN1CCc2[nH]c3ccc(C)cc3c2C1
Show InChI InChI=1S/C13H16N2/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h3-4,7,14H,5-6,8H2,1-2H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase 2

Bioorg Med Chem 16: 4908-20 (2008)


Article DOI: 10.1016/j.bmc.2008.03.039
BindingDB Entry DOI: 10.7270/Q2HQ42PT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50478792
PNG
(stobadine)
Show SMILES [H][C@@]12CCN(C)C[C@]1([H])c1cc(C)ccc1N2 |r|
Show InChI InChI=1S/C13H18N2/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h3-4,7,11,13-14H,5-6,8H2,1-2H3/t11-,13-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase 2

Bioorg Med Chem 16: 4908-20 (2008)


Article DOI: 10.1016/j.bmc.2008.03.039
BindingDB Entry DOI: 10.7270/Q2HQ42PT
More data for this
Ligand-Target Pair