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PubMed code 3114491

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
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)		BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 |r|
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 73n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to produce 50% inhibition of aldose reductase enzyme (the literature IC50 value for sorbinil is 0.07 uM)

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50016550
PNG
((4-Benzoylamino-benzenesulfonylamino)-acetic acid ...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C15H14N2O5S/c18-14(19)10-16-23(21,22)13-8-6-12(7-9-13)17-15(20)11-4-2-1-3-5-11/h1-9,16H,10H2,(H,17,20)(H,18,19)
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n/an/a 410n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50022333
PNG
(CHEMBL41232 | [4-(3-Phenyl-acryloylamino)-benzenes...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccccc2)cc1
Show InChI InChI=1S/C17H16N2O5S/c20-16(11-6-13-4-2-1-3-5-13)19-14-7-9-15(10-8-14)25(23,24)18-12-17(21)22/h1-11,18H,12H2,(H,19,20)(H,21,22)/b11-6+
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n/an/a 690n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50022337
PNG
((4-Phenylacetylamino-benzenesulfonylamino)-acetic ...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C16H16N2O5S/c19-15(10-12-4-2-1-3-5-12)18-13-6-8-14(9-7-13)24(22,23)17-11-16(20)21/h1-9,17H,10-11H2,(H,18,19)(H,20,21)
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n/an/a 2.17E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50022338
PNG
(CHEMBL417523 | [4-(2-Phenoxy-acetylamino)-benzenes...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1
Show InChI InChI=1S/C16H16N2O6S/c19-15(11-24-13-4-2-1-3-5-13)18-12-6-8-14(9-7-12)25(22,23)17-10-16(20)21/h1-9,17H,10-11H2,(H,18,19)(H,20,21)
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n/an/a 2.64E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50022334
PNG
(CHEMBL40666 | [4-(3-Phenyl-ureido)-benzenesulfonyl...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C15H15N3O5S/c19-14(20)10-16-24(22,23)13-8-6-12(7-9-13)18-15(21)17-11-4-2-1-3-5-11/h1-9,16H,10H2,(H,19,20)(H2,17,18,21)
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n/an/a 2.75E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50022342
PNG
(CHEMBL40681 | [4-(2-Benzyloxy-acetylamino)-benzene...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc(NC(=O)COCc2ccccc2)cc1
Show InChI InChI=1S/C17H18N2O6S/c20-16(12-25-11-13-4-2-1-3-5-13)19-14-6-8-15(9-7-14)26(23,24)18-10-17(21)22/h1-9,18H,10-12H2,(H,19,20)(H,21,22)
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n/an/a 3.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50022345
PNG
((4-Acetylamino-benzenesulfonylamino)-acetic acid |...)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC(O)=O
Show InChI InChI=1S/C10H12N2O5S/c1-7(13)12-8-2-4-9(5-3-8)18(16,17)11-6-10(14)15/h2-5,11H,6H2,1H3,(H,12,13)(H,14,15)
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n/an/a 4.22E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50022336
PNG
((4-Benzyloxycarbonylamino-benzenesulfonylamino)-ac...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc(NOC(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C16H16N2O6S/c19-15(20)11-17-25(22,23)14-8-6-13(7-9-14)18-24-16(21)10-12-4-2-1-3-5-12/h1-9,17-18H,10-11H2,(H,19,20)
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n/an/a 6.03E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50022339
PNG
((4-Benzylamino-benzenesulfonylamino)-acetic acid |...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc(NCc2ccccc2)cc1
Show InChI InChI=1S/C15H16N2O4S/c18-15(19)11-17-22(20,21)14-8-6-13(7-9-14)16-10-12-4-2-1-3-5-12/h1-9,16-17H,10-11H2,(H,18,19)
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n/an/a 7.04E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50022343
PNG
((3-Benzoylamino-benzenesulfonylamino)-acetic acid ...)
Show SMILES OC(=O)CNS(=O)(=O)c1cccc(NC(=O)c2ccccc2)c1
Show InChI InChI=1S/C15H14N2O5S/c18-14(19)10-16-23(21,22)13-8-4-7-12(9-13)17-15(20)11-5-2-1-3-6-11/h1-9,16H,10H2,(H,17,20)(H,18,19)
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n/an/a 7.12E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50022340
PNG
(CHEMBL39090 | [4-(3-Phenyl-thioureido)-benzenesulf...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1
Show InChI InChI=1S/C15H15N3O4S2/c19-14(20)10-16-24(21,22)13-8-6-12(7-9-13)18-15(23)17-11-4-2-1-3-5-11/h1-9,16H,10H2,(H,19,20)(H2,17,18,23)
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n/an/a 8.42E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50022344
PNG
((4-Dimethylamino-benzenesulfonylamino)-acetic acid...)
Show SMILES CN(C)c1ccc(cc1)S(=O)(=O)NCC(O)=O
Show InChI InChI=1S/C10H14N2O4S/c1-12(2)8-3-5-9(6-4-8)17(15,16)11-7-10(13)14/h3-6,11H,7H2,1-2H3,(H,13,14)
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n/an/a 1.09E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50022335
PNG
(CHEMBL40492 | [4-(3-Phenyl-propionylamino)-benzene...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2)cc1
Show InChI InChI=1S/C17H18N2O5S/c20-16(11-6-13-4-2-1-3-5-13)19-14-7-9-15(10-8-14)25(23,24)18-12-17(21)22/h1-5,7-10,18H,6,11-12H2,(H,19,20)(H,21,22)
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n/an/a 1.15E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50016581
PNG
((4-Amino-benzenesulfonylamino)-acetic acid | 2-(4-...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)NCC(O)=O
Show InChI InChI=1S/C8H10N2O4S/c9-6-1-3-7(4-2-6)15(13,14)10-5-8(11)12/h1-4,10H,5,9H2,(H,11,12)
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n/an/a 1.60E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50016541
PNG
((3-Amino-benzenesulfonylamino)-acetic acid | CHEMB...)
Show SMILES Nc1cccc(c1)S(=O)(=O)NCC(O)=O
Show InChI InChI=1S/C8H10N2O4S/c9-6-2-1-3-7(4-6)15(13,14)10-5-8(11)12/h1-4,10H,5,9H2,(H,11,12)
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n/an/a 2.90E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50016562
PNG
((2-Amino-benzenesulfonylamino)-acetic acid | CHEMB...)
Show SMILES Nc1ccccc1S(=O)(=O)NCC(O)=O
Show InChI InChI=1S/C8H10N2O4S/c9-6-3-1-2-4-7(6)15(13,14)10-5-8(11)12/h1-4,10H,5,9H2,(H,11,12)
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n/an/a 3.80E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50022341
PNG
((2-Benzoylamino-benzenesulfonylamino)-acetic acid ...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccccc1NC(=O)c1ccccc1
Show InChI InChI=1S/C15H14N2O5S/c18-14(19)10-16-23(21,22)13-9-5-4-8-12(13)17-15(20)11-6-2-1-3-7-11/h1-9,16H,10H2,(H,17,20)(H,18,19)
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n/an/a 7.80E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat aldose reductase enzyme.

J Med Chem 30: 1595-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%