Compile Data Set for Download or QSAR
Found 3203 Enz. Inhib. hit(s) with Target = 'Aldo-keto reductase family 1 member B1'
TargetAldo-keto reductase family 1 member B1(Rattus norvegicus)
Slovak Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50080464(ALR2 inhibitor, 12 | CHEMBL1405739)
Show SMILES OC(=O)Cn1c2ccccc2c2nnc(S)nc12
Show InChI InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
Affinity DataKi:  0.0890nMAssay Description:Uncompetitive inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate by double reciprocal plot analysisMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B10(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50442489(CHEMBL2440417)
Show SMILES COc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)NCc1ccccc1
Show InChI InChI=1S/C24H20N2O4/c1-29-20-11-8-18(9-12-20)26-24-21(13-17-7-10-19(27)14-22(17)30-24)23(28)25-15-16-5-3-2-4-6-16/h2-14,27H,15H2,1H3,(H,25,28)/b26-24-
Affinity DataKi:  1.30nMAssay Description:Competitive inhibition of wild-type human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli using geraniol as substrate by dou...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B10(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50241817(CHEMBL4081954)
Show SMILES Oc1ccc(CCCNC(=O)c2cc3ccc(O)cc3oc2=O)cc1
Show InChI InChI=1S/C19H17NO5/c21-14-6-3-12(4-7-14)2-1-9-20-18(23)16-10-13-5-8-15(22)11-17(13)25-19(16)24/h3-8,10-11,21-22H,1-2,9H2,(H,20,23)
Affinity DataKi:  2.30nMAssay Description:Competitive inhibition of recombinant human AKR1B10 in presence of geraniol as substrate by Lineweaver-Burk plot methodMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B10(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50362835(CHEMBL1940400)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCCc1cccc(O)c1
Show InChI InChI=1S/C19H20O5/c1-23-18-13-17(21)9-7-15(18)8-10-19(22)24-11-3-5-14-4-2-6-16(20)12-14/h2,4,6-10,12-13,20-21H,3,5,11H2,1H3/b10-8+
Affinity DataKi:  2.60nMAssay Description:Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as inhibition of NADP+ lin...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B10(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50321717(7-hydroxy-2-(4-methoxyphenylimino)-N-(pyridin-2-yl...)
Show SMILES COc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)Nc1ccccn1
Show InChI InChI=1S/C22H17N3O4/c1-28-17-9-6-15(7-10-17)24-22-18(21(27)25-20-4-2-3-11-23-20)12-14-5-8-16(26)13-19(14)29-22/h2-13,26H,1H3,(H,23,25,27)/b24-22-
Affinity DataKi:  2.70nMAssay Description:Inhibition of dehydrogenase activity of N-terminal 6His-tagged AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as inhibition of geraniol deh...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50506669(CHEMBL4459307)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2cccc(OCCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C20H17NO4S2/c22-18(23)13-21-19(24)17(27-20(21)26)12-15-7-4-8-16(11-15)25-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12-
Affinity DataKi:  6.20nMAssay Description:Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21(DE3)pLysS assessed as dissociation constant of enzy...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAldo-keto reductase family 1 member B10(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50321718(2-(2,4-dimethoxyphenylimino)-7-hydroxy-N-(pyridin-...)
Show SMILES COc1ccc(\N=c2/oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c(OC)c1
Show InChI InChI=1S/C23H19N3O5/c1-29-16-8-9-18(20(13-16)30-2)25-23-17(22(28)26-21-5-3-4-10-24-21)11-14-6-7-15(27)12-19(14)31-23/h3-13,27H,1-2H3,(H,24,26,28)/b25-23-
Affinity DataKi:  12nMAssay Description:Inhibition of dehydrogenase activity of N-terminal 6His-tagged AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as inhibition of geraniol deh...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B10(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50394657(CHEMBL270067)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
Affinity DataKi:  15nMAssay Description:Inhibition of reductase activity of N-terminal 6His-tagged human AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as pyridine-3-aldehyde redu...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50506667(CHEMBL4448571)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2cccc(OCCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C20H17NO5S/c22-18(23)13-21-19(24)17(27-20(21)25)12-15-7-4-8-16(11-15)26-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12-
Affinity DataKi:  16nMAssay Description:Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21(DE3)pLysS assessed as dissociation constant of enzy...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAldo-keto reductase family 1 member B10(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50321715(2-(2,5-dimethoxyphenylimino)-7-hydroxy-N-(pyridin-...)
Show SMILES COc1ccc(OC)c(c1)\N=c1/oc2cc(O)ccc2cc1C(=O)Nc1ccccn1
Show InChI InChI=1S/C23H19N3O5/c1-29-16-8-9-19(30-2)18(13-16)25-23-17(22(28)26-21-5-3-4-10-24-21)11-14-6-7-15(27)12-20(14)31-23/h3-13,27H,1-2H3,(H,24,26,28)/b25-23-
Affinity DataKi:  16nMAssay Description:Inhibition of dehydrogenase activity of N-terminal 6His-tagged AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as inhibition of geraniol deh...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Rattus norvegicus)
Slovak Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50451729(CHEMBL4206601)
Show SMILES CCOC(=O)N1CCc2c(C1)c1cc(OC)ccc1n2CC(O)=O
Show InChI InChI=1S/C17H20N2O5/c1-3-24-17(22)18-7-6-15-13(9-18)12-8-11(23-2)4-5-14(12)19(15)10-16(20)21/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,20,21)
Affinity DataKi:  17nMAssay Description:Uncompetitive inhibition of ALR2 in Wistar rat eye lens assessed as reduction in NADPH consumption preincubated for 1 min followed by D,L-glyceraldeh...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM16452((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)
Affinity DataKi:  19nMAssay Description:Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B10(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50321716(2-(3,4-dimethoxyphenylimino)-7-hydroxy-N-(6-methyl...)
Show SMILES COc1ccc(cc1OC)\N=c1/oc2cc(O)ccc2cc1C(=O)Nc1cccc(C)n1
Show InChI InChI=1S/C24H21N3O5/c1-14-5-4-6-22(25-14)27-23(29)18-11-15-7-9-17(28)13-20(15)32-24(18)26-16-8-10-19(30-2)21(12-16)31-3/h4-13,28H,1-3H3,(H,25,27,29)/b26-24-
Affinity DataKi:  24nMAssay Description:Inhibition of dehydrogenase activity of N-terminal 6His-tagged AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as inhibition of geraniol deh...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B10(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50029207((E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid phenethy...)
Show SMILES Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
Show InChI InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
Affinity DataKi:  46nMAssay Description:Mixed-type inhibition at human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as inhibition of NADP+ link...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B10(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM16314(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)
Affinity DataKi:  50nMAssay Description:Inhibition of reductase activity of N-terminal 6His-tagged human AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as pyridine-3-aldehyde redu...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50451729(CHEMBL4206601)
Show SMILES CCOC(=O)N1CCc2c(C1)c1cc(OC)ccc1n2CC(O)=O
Show InChI InChI=1S/C17H20N2O5/c1-3-24-17(22)18-7-6-15-13(9-18)12-8-11(23-2)4-5-14(12)19(15)10-16(20)21/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,20,21)
Affinity DataKi:  66nMAssay Description:Uncompetitive inhibition of recombinant human AKR1B1 using D,L-glyceraldehyde as substrateMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAldo-keto reductase family 1 member B10(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50346601(NSC-114945 | OLEANOLIC_ACID | Oleanolic acid | Ole...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
Affinity DataKi:  72nMAssay Description:Competitive inhibition of dehydrogenase activity of N-terminal 6His-tagged human AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as NADP+-li...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50010449(3,4,3',4'-Tetrahydroxy-5,5'-diisopropyl-7,7'-dimet...)
Show SMILES CC(C)c1c(O)c(O)c2C(=O)Oc3c(c(C)cc1c23)-c1c2OC(=O)c3c(O)c(O)c(C(C)C)c(cc1C)c23
Show InChI InChI=1S/C30H26O8/c1-9(2)15-13-7-11(5)17(27-19(13)21(29(35)37-27)25(33)23(15)31)18-12(6)8-14-16(10(3)4)24(32)26(34)22-20(14)28(18)38-30(22)36/h7-10,31-34H,1-6H3
Affinity DataKi:  150nMAssay Description:The compound was tested for inhibitory activity against aldose reductase from human placentaMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50506669(CHEMBL4459307)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2cccc(OCCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C20H17NO4S2/c22-18(23)13-21-19(24)17(27-20(21)26)12-15-7-4-8-16(11-15)25-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12-
Affinity DataKi: >300nMAssay Description:Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21(DE3)pLysS assessed as dissociation constant of enzy...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50010436(6,7,6',7'-Tetrahydroxy-5,5'-diisopropyl-1,1'-dimet...)
Show SMILES COc1c(c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1OC
Show InChI InChI=1S/C32H34O8/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-14,35-38H,1-8H3
Affinity DataKi:  310nMAssay Description:The compound was tested for inhibitory activity against aldose reductase from human placentaMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50028365(7-Dimethylsulfamoyl-9-oxo-9H-xanthene-2-carboxylic...)
Show SMILES CN(C)S(=O)(=O)c1ccc2oc3ccc(cc3c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C16H13NO6S/c1-17(2)24(21,22)10-4-6-14-12(8-10)15(18)11-7-9(16(19)20)3-5-13(11)23-14/h3-8H,1-2H3,(H,19,20)
Affinity DataKi:  400nMAssay Description:Binding affinity of the compound was determined towards rabbit aldose reductaseMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50506667(CHEMBL4448571)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2cccc(OCCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C20H17NO5S/c22-18(23)13-21-19(24)17(27-20(21)25)12-15-7-4-8-16(11-15)26-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12-
Affinity DataKi: >500nMAssay Description:Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21(DE3)pLysS assessed as dissociation constant of enzy...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM23223(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
Affinity DataKi:  500nMAssay Description:The compound was tested for inhibitory activity against Aldose reductase from human placentaMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM16436(6,8-disulfanyloctanoic acid | D,L-Dihydrolipoic ac...)
Show SMILES OC(=O)CCCCC(S)CCS
Show InChI InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)
Affinity DataKi:  950nM ΔG°:  -34.4kJ/molepH: 7.0 T: 2°CAssay Description:The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1 [W220Y,C299A](Homo sapiens (Human))
Medical College of Wiscosin

LigandPNGBDBM16429(2,6-Dichlorophenylacetic acid | 2-(2,6-dichlorophe...)
Show SMILES OC(=O)Cc1c(Cl)cccc1Cl
Show InChI InChI=1S/C8H6Cl2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
Affinity DataKi:  1.00E+3nMAssay Description:The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50010451(But-2-enoic acid 1'-but-2-enoyloxy-8,8'-dicyano-6,...)
Show SMILES C\C=C\C(=O)Oc1c(c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)\C=C\C
Show InChI InChI=1S/C38H36N2O8/c1-9-11-25(41)47-37-29(19(7)13-21-27(17(3)4)35(45)33(43)23(15-39)31(21)37)30-20(8)14-22-28(18(5)6)36(46)34(44)24(16-40)32(22)38(30)48-26(42)12-10-2/h9-14,17-18,43-46H,1-8H3/b11-9+,12-10+
Affinity DataKi:  1.30E+3nMAssay Description:The compound was tested for inhibitory activity against Aldose reductase from human placentaMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM16417((1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic aci...)
Show SMILES OC(=O)CN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)
Affinity DataKi:  1.50E+3nM ΔG°:  -33.2kJ/molepH: 7.0 T: 2°CAssay Description:The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50010446(1,7,1',7'-Tetrahydroxy-5,5'-diisopropyl-6,6'-dimet...)
Show SMILES COc1c(O)c(C=O)c2c(O)c(c(C)cc2c1C(C)C)-c1c(C)cc2c(C(C)C)c(OC)c(O)c(C=O)c2c1O
Show InChI InChI=1S/C32H34O8/c1-13(2)21-17-9-15(5)23(29(37)25(17)19(11-33)27(35)31(21)39-7)24-16(6)10-18-22(14(3)4)32(40-8)28(36)20(12-34)26(18)30(24)38/h9-14,35-38H,1-8H3
Affinity DataKi:  1.50E+3nMAssay Description:The compound was tested for inhibitory activity against Aldose reductase from human placentaMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B10(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50148911((3beta)-3-hydroxyurs-12-en-28-oic acid | 3beta-hyd...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
Affinity DataKi:  2.00E+3nMAssay Description:Competitive inhibition of dehydrogenase activity of N-terminal 6His-tagged human AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as NADP+-li...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM16415((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic...)
Show SMILES OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
Affinity DataKi:  2.00E+3nM ΔG°:  -32.5kJ/molepH: 7.0 T: 2°CAssay Description:The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM11318(1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9...)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
Affinity DataKi:  2.11E+3nMAssay Description:Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli using DL-glyceraldehyde as substrate by double reciproca...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM16439(3-{[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sul...)
Show SMILES CC(=O)NC(CSC1CC(=O)N(CC(O)=O)C1=O)C(O)=O
Show InChI InChI=1S/C11H14N2O7S/c1-5(14)12-6(11(19)20)4-21-7-2-8(15)13(10(7)18)3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,16,17)(H,19,20)
Affinity DataKi:  2.30E+3nMAssay Description:The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1 [K65Q](Bos taurus (Cattle))
TBA

Curated by ChEMBL
LigandPNGBDBM50010332(CHEMBL3251376)
Show SMILES CCCCCCCCC1C(O)NC(=O)C2=CN(C=C[C@@H]12)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C31H48N7O18P3/c1-2-3-4-5-6-7-8-17-16-9-10-37(11-18(16)29(43)36-28(17)42)30-23(40)22(39)19(53-30)12-51-58(47,48)55-25-20(13-52-59(49,50)56-57(44,45)46)54-31(24(25)41)38-15-35-21-26(32)33-14-34-27(21)38/h9-11,14-17,19-20,22-25,28,30-31,39-42H,2-8,12-13H2,1H3,(H,36,43)(H,47,48)(H,49,50)(H2,32,33,34)(H2,44,45,46)/t16-,17?,19+,20+,22+,23+,24+,25+,28?,30+,31+/m0/s1
Affinity DataKi:  2.30E+3nMAssay Description:Inhibition of beef brain NADP-dependent aldehyde reductase using p-nitrobenzaldehyde by competitive inhibition assayMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50010437(2,2-Dimethyl-propionic acid 8,8'-dicyano-1'-(2,2-d...)
Show SMILES CC(C)c1c(O)c(O)c(C#N)c2c(OC(=O)C(C)(C)C)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)C(C)(C)C
Show InChI InChI=1S/C40H44N2O8/c1-17(2)25-21-13-19(5)27(35(49-37(47)39(7,8)9)29(21)23(15-41)31(43)33(25)45)28-20(6)14-22-26(18(3)4)34(46)32(44)24(16-42)30(22)36(28)50-38(48)40(10,11)12/h13-14,17-18,43-46H,1-12H3
Affinity DataKi:  2.50E+3nMAssay Description:The compound was tested for inhibitory activity against Aldose reductase from human placentaMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM16428(2,6-Difluorophenylacetic acid | 2-(2,6-difluorophe...)
Show SMILES OC(=O)Cc1c(F)cccc1F
Show InChI InChI=1S/C8H6F2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
Affinity DataKi:  2.50E+3nM ΔG°:  -32.0kJ/molepH: 7.0 T: 2°CAssay Description:The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50010450(6,7,6',7'-Tetrahydroxy-5,5'-diisopropyl-1,1'-dimet...)
Show SMILES COc1c(c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC
Show InChI InChI=1S/C32H32N2O6/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-10,13-14,35-38H,1-8H3
Affinity DataKi:  2.80E+3nMAssay Description:The compound was tested for inhibitory activity against Aldose reductase from human placentaMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50010440(CHEMBL326383 | Hexanoic acid 8,8'-dicyano-1'-hexan...)
Show SMILES CCCCCC(=O)Oc1c(c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)CCCCC
Show InChI InChI=1S/C42H48N2O8/c1-9-11-13-15-29(45)51-41-33(23(7)17-25-31(21(3)4)39(49)37(47)27(19-43)35(25)41)34-24(8)18-26-32(22(5)6)40(50)38(48)28(20-44)36(26)42(34)52-30(46)16-14-12-10-2/h17-18,21-22,47-50H,9-16H2,1-8H3
Affinity DataKi:  3.10E+3nMAssay Description:The compound was tested for inhibitory activity against aldose reductase from human placentaMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM16426(2-(2-hydroxyphenyl)acetic acid | 2-Hydroxyphenylac...)
Show SMILES OC(=O)Cc1ccccc1O
Show InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Affinity DataKi:  3.50E+3nM ΔG°:  -31.1kJ/molepH: 7.0 T: 2°CAssay Description:The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM16441((2S)-2-amino-4-{[(1R)-2-{[1-(carboxymethyl)-2,5-di...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC1CC(=O)N(CC(O)=O)C1=O)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C16H22N4O10S/c17-7(16(29)30)1-2-10(21)19-8(14(27)18-4-12(23)24)6-31-9-3-11(22)20(15(9)28)5-13(25)26/h7-9H,1-6,17H2,(H,18,27)(H,19,21)(H,23,24)(H,25,26)(H,29,30)/t7-,8-,9?/m0/s1
Affinity DataKi:  3.80E+3nMAssay Description:The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...More data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50010447(8,8'-Bis-hydroxymethyl-5,5'-diisopropyl-1,1'-dimet...)
Show SMILES COc1c(c(C)cc2c(C(C)C)c(O)c(O)c(CO)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(CO)c2c1OC
Show InChI InChI=1S/C32H38O8/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-10,13-14,33-38H,11-12H2,1-8H3
Affinity DataKi:  4.30E+3nMAssay Description:The compound was tested for inhibitory activity against Aldose reductase from human placentaMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM16429(2,6-Dichlorophenylacetic acid | 2-(2,6-dichlorophe...)
Show SMILES OC(=O)Cc1c(Cl)cccc1Cl
Show InChI InChI=1S/C8H6Cl2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
Affinity DataKi:  4.40E+3nM ΔG°:  -30.6kJ/molepH: 7.0 T: 2°CAssay Description:The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50010444(CHEMBL52639 | Pentanoic acid 8,8'-dicyano-6,7,6',7...)
Show SMILES CCCCC(=O)Oc1c(c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)CCCC
Show InChI InChI=1S/C40H44N2O8/c1-9-11-13-27(43)49-39-31(21(7)15-23-29(19(3)4)37(47)35(45)25(17-41)33(23)39)32-22(8)16-24-30(20(5)6)38(48)36(46)26(18-42)34(24)40(32)50-28(44)14-12-10-2/h15-16,19-20,45-48H,9-14H2,1-8H3
Affinity DataKi:  4.70E+3nMAssay Description:The compound was tested for inhibitory activity against aldose reductase from human placentaMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1 [K65Q](Bos taurus (Cattle))
TBA

Curated by ChEMBL
LigandPNGBDBM50010334(CHEMBL3251378)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C[C@H]3C(C(O)NC(=O)C3=C2)c2ccccc2)[C@H]1O
Show InChI InChI=1S/C29H36N7O18P3/c30-24-19-25(32-11-31-24)36(12-33-19)29-22(39)23(17(52-29)10-50-57(47,48)54-55(42,43)44)53-56(45,46)49-9-16-20(37)21(38)28(51-16)35-7-6-14-15(8-35)26(40)34-27(41)18(14)13-4-2-1-3-5-13/h1-8,11-12,14,16-18,20-23,27-29,37-39,41H,9-10H2,(H,34,40)(H,45,46)(H,47,48)(H2,30,31,32)(H2,42,43,44)/t14-,16-,17-,18?,20-,21-,22-,23-,27?,28-,29-/m1/s1
Affinity DataKi:  5.10E+3nMAssay Description:Inhibition of beef brain NADP-dependent aldehyde reductase using p-nitrobenzaldehyde by competitive inhibition assayMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50010435(Butyric acid 1'-butyryloxy-8,8'-dicyano-6,7,6',7'-...)
Show SMILES CCCC(=O)Oc1c(c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)CCC
Show InChI InChI=1S/C38H40N2O8/c1-9-11-25(41)47-37-29(19(7)13-21-27(17(3)4)35(45)33(43)23(15-39)31(21)37)30-20(8)14-22-28(18(5)6)36(46)34(44)24(16-40)32(22)38(30)48-26(42)12-10-2/h13-14,17-18,43-46H,9-12H2,1-8H3
Affinity DataKi:  5.30E+3nMAssay Description:The compound was tested for inhibitory activity against aldose reductase from human placentaMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B10(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM7458(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
Affinity DataKi:  6.00E+3nMAssay Description:Non-competitive inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using all-trans-retinal as su...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM16431(2-(naphthalen-2-yl)acetic acid | 2-Napthylacetic a...)
Show SMILES OC(=O)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)
Affinity DataKi:  6.20E+3nM ΔG°:  -29.7kJ/molepH: 7.0 T: 2°CAssay Description:The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM16440(2-{3-[(2-amino-3-methoxy-3-oxopropyl)sulfanyl]-2,5...)
Show SMILES COC(=O)C(N)CSC1CC(=O)N(CC(O)=O)C1=O
Show InChI InChI=1S/C10H14N2O6S/c1-18-10(17)5(11)4-19-6-2-7(13)12(9(6)16)3-8(14)15/h5-6H,2-4,11H2,1H3,(H,14,15)
Affinity DataKi:  6.50E+3nMAssay Description:The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50010439(CHEMBL297483 | Propionic acid 8,8'-dicyano-6,7,6',...)
Show SMILES CCC(=O)Oc1c(c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)CC
Show InChI InChI=1S/C36H36N2O8/c1-9-23(39)45-35-27(17(7)11-19-25(15(3)4)33(43)31(41)21(13-37)29(19)35)28-18(8)12-20-26(16(5)6)34(44)32(42)22(14-38)30(20)36(28)46-24(40)10-2/h11-12,15-16,41-44H,9-10H2,1-8H3
Affinity DataKi:  6.80E+3nMAssay Description:The compound was tested for inhibitory activity against aldose reductase from human placentaMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1 [K65Q](Bos taurus (Cattle))
TBA

Curated by ChEMBL
LigandPNGBDBM50010333(CHEMBL3251377)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C[C@H]3C(Cc4ccccc4)C(O)NC(=O)C3=C2)[C@H]1O
Show InChI InChI=1S/C30H38N7O18P3/c31-25-20-26(33-12-32-25)37(13-34-20)30-23(40)24(19(53-30)11-51-58(48,49)55-56(43,44)45)54-57(46,47)50-10-18-21(38)22(39)29(52-18)36-7-6-15-16(8-14-4-2-1-3-5-14)27(41)35-28(42)17(15)9-36/h1-7,9,12-13,15-16,18-19,21-24,27,29-30,38-41H,8,10-11H2,(H,35,42)(H,46,47)(H,48,49)(H2,31,32,33)(H2,43,44,45)/t15-,16?,18+,19+,21+,22+,23+,24+,27?,29+,30+/m0/s1
Affinity DataKi:  7.00E+3nMAssay Description:Inhibition of beef brain NADP-dependent aldehyde reductase using p-nitrobenzaldehyde by competitive inhibition assayMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
University of Messina

Curated by ChEMBL
LigandPNGBDBM50010438(Acetic acid 1'-acetoxy-8,8'-dicyano-6,7,6',7'-tetr...)
Show SMILES CC(C)c1c(O)c(O)c(C#N)c2c(OC(C)=O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(C)=O
Show InChI InChI=1S/C34H32N2O8/c1-13(2)23-19-9-15(5)25(33(43-17(7)37)27(19)21(11-35)29(39)31(23)41)26-16(6)10-20-24(14(3)4)32(42)30(40)22(12-36)28(20)34(26)44-18(8)38/h9-10,13-14,39-42H,1-8H3
Affinity DataKi:  7.30E+3nMAssay Description:The compound was tested for inhibitory activity against aldose reductase from human placentaMore data for this Ligand-Target Pair
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