Compile Data Set for Download or QSAR

Found 53 hits of ki data for polymerid = 8450   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50506669 (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-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21(DE3)pLysS assessed as dissociation constant of enzy...				Bioorg Med Chem Lett 28: 3712-3720 (2018) Article DOI: 10.1016/j.bmcl.2018.10.024 BindingDB Entry DOI: 10.7270/Q2QJ7MKC
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50506667 (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-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21(DE3)pLysS assessed as dissociation constant of enzy...				Bioorg Med Chem Lett 28: 3712-3720 (2018) Article DOI: 10.1016/j.bmcl.2018.10.024 BindingDB Entry DOI: 10.7270/Q2QJ7MKC
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16452 ((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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.				J Med Chem 34: 108-22 (1991) BindingDB Entry DOI: 10.7270/Q2513X6H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50451729 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	66	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Slovak Academy of Sciences Curated by ChEMBL					Assay Description Uncompetitive inhibition of recombinant human AKR1B1 using D,L-glyceraldehyde as substrate				Bioorg Med Chem 25: 6353-6360 (2017) Article DOI: 10.1016/j.bmc.2017.10.005 BindingDB Entry DOI: 10.7270/Q23T9KSK
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	CHEMBL5288197 Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL UniChem		107	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010449 (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 |(17.54,-15.98,;16.19,-15.21,;14.86,-15.98,;16.19,-13.65,;17.54,-12.91,;18.85,-13.69,;17.54,-11.35,;18.85,-10.58,;16.19,-10.58,;16.18,-9.03,;17.26,-7.93,;13.55,-9.03,;13.55,-10.58,;12.21,-11.35,;12.21,-12.91,;12.24,-14.01,;13.55,-13.65,;14.86,-12.91,;14.86,-11.35,;9.55,-11.35,;8.21,-10.58,;8.21,-9.03,;5.59,-9.03,;4.5,-7.93,;5.59,-10.58,;4.26,-11.35,;2.92,-10.58,;4.26,-12.91,;2.92,-13.69,;5.59,-13.65,;5.59,-15.21,;6.92,-15.98,;4.26,-15.98,;6.92,-12.91,;8.21,-13.65,;9.55,-12.91,;9.55,-14.01,;6.92,-11.35,)| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50506669 (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-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21(DE3)pLysS assessed as dissociation constant of enzy...				Bioorg Med Chem Lett 28: 3712-3720 (2018) Article DOI: 10.1016/j.bmcl.2018.10.024 BindingDB Entry DOI: 10.7270/Q2QJ7MKC
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010436 (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 |(9.55,-8.26,;8.21,-9.03,;8.21,-10.58,;9.55,-11.35,;9.55,-12.91,;9.55,-14.01,;8.21,-13.65,;6.92,-12.91,;5.59,-13.65,;5.59,-15.21,;6.92,-15.98,;4.26,-15.98,;4.26,-12.91,;2.92,-13.69,;4.26,-11.35,;2.92,-10.58,;5.59,-10.58,;5.59,-9.03,;4.5,-7.93,;6.92,-11.35,;12.21,-11.35,;12.21,-12.91,;12.24,-14.01,;13.55,-13.65,;14.86,-12.91,;16.19,-13.65,;16.19,-15.21,;17.54,-15.98,;14.86,-15.98,;17.54,-12.91,;18.85,-13.69,;17.54,-11.35,;18.85,-10.58,;16.19,-10.58,;16.18,-9.03,;17.26,-7.93,;14.86,-11.35,;13.55,-10.58,;13.55,-9.03,;12.21,-8.26,)| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50028365 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity of the compound was determined towards rabbit aldose reductase				J Med Chem 23: 1264-7 (1981) BindingDB Entry DOI: 10.7270/Q2W95874
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50506667 (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-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21(DE3)pLysS assessed as dissociation constant of enzy...				Bioorg Med Chem Lett 28: 3712-3720 (2018) Article DOI: 10.1016/j.bmcl.2018.10.024 BindingDB Entry DOI: 10.7270/Q2QJ7MKC
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM23223 (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 |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against Aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16436 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	950	-34.4	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010451 (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 |(9.21,2.87,;9.21,1.32,;7.88,.55,;7.88,-.99,;9.21,-1.76,;6.55,-1.76,;6.55,-3.3,;7.88,-4.08,;7.88,-5.63,;7.88,-6.74,;6.55,-6.38,;5.25,-5.63,;3.91,-6.38,;3.91,-7.93,;5.25,-8.71,;2.58,-8.71,;2.58,-5.63,;1.25,-6.41,;2.58,-4.08,;1.25,-3.3,;3.91,-3.3,;3.91,-1.76,;3.9,-.22,;5.25,-4.08,;10.55,-4.08,;10.55,-5.63,;10.57,-6.74,;11.88,-6.38,;13.19,-5.63,;14.52,-6.38,;14.52,-7.93,;15.86,-8.71,;13.19,-8.71,;15.86,-5.63,;17.19,-6.41,;15.86,-4.08,;17.19,-3.3,;14.52,-3.3,;14.5,-1.76,;14.5,-.22,;13.19,-4.08,;11.88,-3.3,;11.88,-1.76,;13.21,-.99,;11.86,-.21,;13.21,.55,;14.54,1.32,;14.54,2.87,)| 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+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against Aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16417 ((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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.50E+3	-33.2	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010446 (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 |(5.52,-15.79,;4.18,-15.03,;2.85,-15.81,;2.87,-17.36,;4.21,-18.11,;1.54,-18.13,;1.55,-19.67,;.22,-20.45,;.21,-17.37,;-1.11,-18.15,;-1.1,-19.69,;-2.45,-17.39,;-2.46,-15.86,;-3.81,-15.1,;-1.14,-15.08,;.21,-15.84,;1.52,-15.06,;1.51,-13.52,;2.84,-12.74,;.17,-12.76,;-3.78,-18.16,;-3.77,-19.71,;-2.43,-20.48,;-5.1,-20.49,;-6.44,-19.72,;-7.77,-20.5,;-7.77,-22.04,;-9.1,-22.81,;-6.43,-22.81,;-9.1,-19.73,;-10.44,-20.5,;-11.96,-19.65,;-9.1,-18.18,;-10.44,-17.41,;-7.77,-17.41,;-7.78,-15.87,;-6.45,-15.1,;-6.44,-18.18,;-5.11,-17.4,;-5.12,-15.86,)| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against Aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	CHEMBL5280965 Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL UniChem		2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16415 ((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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.00E+3	-32.5	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM11318 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.11E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Colorado Curated by ChEMBL					Assay Description Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli using DL-glyceraldehyde as substrate by double reciproca...				J Nat Prod 79: 1439-44 (2016) Article DOI: 10.1021/acs.jnatprod.6b00185 BindingDB Entry DOI: 10.7270/Q2CN75T2
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16439 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010437 (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 |(11.54,-10.43,;12.87,-9.66,;14.22,-10.43,;12.87,-8.1,;14.22,-7.35,;15.53,-8.14,;14.22,-5.8,;15.53,-5.03,;12.87,-5.03,;12.87,-3.48,;12.84,-1.94,;11.54,-5.8,;10.23,-5.03,;10.23,-3.48,;11.57,-2.71,;10.23,-1.94,;11.58,-1.17,;12.91,-.41,;10.25,-.4,;11.18,.32,;8.89,-5.8,;8.89,-7.35,;8.92,-8.46,;10.23,-8.1,;11.54,-7.35,;6.23,-5.8,;6.23,-7.35,;6.23,-8.46,;4.89,-8.1,;3.61,-7.35,;2.28,-8.1,;2.28,-9.66,;.94,-10.43,;3.61,-10.43,;.94,-7.35,;-.39,-8.14,;.94,-5.8,;-.39,-5.03,;2.28,-5.03,;2.28,-3.48,;2.25,-1.94,;3.61,-5.8,;4.89,-5.03,;4.89,-3.48,;6.22,-2.7,;7.56,-3.46,;6.2,-1.15,;4.87,-.4,;5.8,.34,;7.54,-.37,)| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against Aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16428 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2.50E+3	-32.0	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010450 (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 |(9.55,-8.26,;8.21,-9.03,;8.21,-10.58,;9.55,-11.35,;9.55,-12.91,;9.55,-14.01,;8.21,-13.65,;6.92,-12.91,;5.59,-13.65,;5.59,-15.21,;6.92,-15.98,;4.26,-15.98,;4.26,-12.91,;2.92,-13.69,;4.26,-11.35,;2.92,-10.58,;5.59,-10.58,;5.59,-9.03,;5.57,-7.49,;6.92,-11.35,;12.21,-11.35,;12.21,-12.91,;12.24,-14.01,;13.55,-13.65,;14.86,-12.91,;16.19,-13.65,;16.19,-15.21,;17.54,-15.98,;14.86,-15.98,;17.54,-12.91,;18.85,-13.69,;17.54,-11.35,;18.85,-10.58,;16.19,-10.58,;16.18,-9.03,;16.16,-7.49,;14.86,-11.35,;13.55,-10.58,;13.55,-9.03,;12.21,-8.26,)| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against Aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010440 (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 |(9.32,2.54,;9.32,1,;7.99,.21,;8.01,-1.33,;9.34,-2.08,;9.36,-3.62,;10.69,-4.39,;8.03,-4.41,;8.03,-5.95,;9.36,-6.72,;9.36,-8.27,;9.36,-9.38,;8.03,-9.01,;6.75,-8.27,;5.42,-9.01,;5.42,-10.57,;6.75,-11.34,;4.09,-11.34,;4.09,-8.27,;2.76,-9.05,;4.09,-6.72,;2.75,-5.95,;5.42,-5.95,;5.42,-4.41,;5.4,-2.87,;6.75,-6.72,;12.02,-6.72,;12.02,-8.27,;12.05,-9.38,;13.35,-9.01,;14.66,-8.27,;15.99,-9.01,;15.99,-10.57,;17.34,-11.34,;14.66,-11.34,;17.34,-8.27,;18.67,-9.05,;17.34,-6.72,;18.67,-5.93,;15.99,-5.95,;15.99,-4.41,;15.97,-2.87,;14.66,-6.72,;13.35,-5.95,;13.35,-4.41,;12.02,-3.62,;13.52,-3.23,;12.04,-2.08,;13.38,-1.33,;13.38,.21,;12.05,1,;12.05,2.54,)| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16426 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	3.50E+3	-31.1	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16441 ((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 |r| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010447 (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 |(9.55,-8.26,;8.21,-9.03,;8.21,-10.58,;9.55,-11.35,;9.55,-12.91,;9.55,-14.01,;8.21,-13.65,;6.92,-12.91,;5.59,-13.65,;5.59,-15.21,;6.92,-15.98,;4.26,-15.98,;4.26,-12.91,;2.92,-13.69,;4.26,-11.35,;2.92,-10.58,;5.59,-10.58,;5.59,-9.03,;6.93,-8.26,;6.92,-11.35,;12.21,-11.35,;12.21,-12.91,;12.24,-14.01,;13.55,-13.65,;14.86,-12.91,;16.19,-13.65,;16.19,-15.21,;17.54,-15.98,;14.86,-15.98,;17.54,-12.91,;18.85,-13.69,;17.54,-11.35,;18.85,-10.58,;16.19,-10.58,;16.18,-9.03,;14.83,-8.26,;14.86,-11.35,;13.55,-10.58,;13.55,-9.03,;12.21,-8.26,)| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against Aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16429 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	4.40E+3	-30.6	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010444 (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 |(8.66,3.2,;7.33,2.42,;7.33,.88,;6,.11,;6,-1.43,;7.33,-2.2,;4.67,-2.2,;4.67,-3.74,;6,-4.51,;6,-6.07,;6,-7.17,;4.67,-6.82,;3.37,-6.07,;2.04,-6.82,;2.04,-8.36,;.71,-9.15,;3.37,-9.15,;.71,-6.07,;-.65,-6.84,;.71,-4.51,;-.65,-3.72,;2.04,-3.74,;2.04,-2.2,;2.04,-.66,;3.37,-4.51,;8.66,-4.51,;8.66,-6.07,;8.68,-7.17,;9.99,-6.82,;11.29,-6.07,;12.61,-6.82,;12.61,-8.36,;13.96,-9.15,;11.29,-9.15,;13.96,-6.07,;15.31,-6.84,;13.96,-4.51,;15.31,-3.72,;12.61,-3.74,;12.61,-2.2,;12.61,-.66,;11.29,-4.51,;9.99,-3.74,;9.99,-2.2,;9.2,-.86,;7.66,-.86,;9.97,.48,;9.19,1.81,;9.95,3.14,;9.18,4.47,)| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010435 (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 |(9.95,3.14,;9.19,1.81,;9.97,.48,;9.2,-.86,;7.66,-.86,;9.99,-2.2,;9.99,-3.74,;8.66,-4.51,;8.66,-6.07,;8.68,-7.17,;9.99,-6.82,;11.29,-6.07,;12.61,-6.82,;12.61,-8.36,;13.96,-9.15,;11.29,-9.15,;13.96,-6.07,;15.31,-6.84,;13.96,-4.51,;15.31,-3.72,;12.61,-3.74,;12.61,-2.2,;12.61,-.66,;11.29,-4.51,;6,-4.51,;6,-6.07,;6,-7.17,;4.67,-6.82,;3.37,-6.07,;2.04,-6.82,;2.04,-8.36,;.71,-9.15,;3.37,-9.15,;.71,-6.07,;-.65,-6.84,;.71,-4.51,;-.65,-3.72,;2.04,-3.74,;2.04,-2.2,;2.04,-.66,;3.37,-4.51,;4.67,-3.74,;4.67,-2.2,;6,-1.43,;7.33,-2.2,;6,.11,;7.33,.88,;7.33,2.42,)| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16431 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	6.20E+3	-29.7	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16440 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010439 (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 |(7.33,.88,;6,.11,;6,-1.43,;7.33,-2.2,;4.67,-2.2,;4.67,-3.74,;6,-4.51,;6,-6.07,;6,-7.17,;4.67,-6.82,;3.37,-6.07,;2.04,-6.82,;2.04,-8.36,;.71,-9.15,;3.37,-9.15,;.71,-6.07,;-.65,-6.84,;.71,-4.51,;-.65,-3.72,;2.04,-3.74,;2.04,-2.2,;2.04,-.66,;3.37,-4.51,;8.66,-4.51,;8.66,-6.07,;8.68,-7.17,;9.99,-6.82,;11.29,-6.07,;12.61,-6.82,;12.61,-8.36,;13.96,-9.15,;11.29,-9.15,;13.96,-6.07,;15.31,-6.84,;13.96,-4.51,;15.31,-3.72,;12.61,-3.74,;12.61,-2.2,;12.61,-.66,;11.29,-4.51,;9.99,-3.74,;9.99,-2.2,;9.2,-.86,;7.66,-.86,;9.97,.48,;9.19,1.81,)| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010438 (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 |(.71,-9.15,;2.04,-8.36,;3.37,-9.15,;2.04,-6.82,;.71,-6.07,;-.65,-6.84,;.71,-4.51,;-.65,-3.72,;2.04,-3.74,;2.04,-2.2,;2.04,-.66,;3.37,-4.51,;4.67,-3.74,;4.67,-2.2,;6,-1.42,;7.33,-2.18,;5.98,.12,;6,-4.51,;6,-6.07,;6,-7.17,;4.67,-6.82,;3.37,-6.07,;8.66,-4.51,;8.66,-6.07,;8.68,-7.17,;9.99,-6.82,;11.29,-6.07,;12.61,-6.82,;12.61,-8.36,;13.96,-9.15,;11.29,-9.15,;13.96,-6.07,;15.31,-6.84,;13.96,-4.51,;15.31,-3.72,;12.61,-3.74,;12.61,-2.2,;12.61,-.66,;11.29,-4.51,;9.99,-3.74,;9.99,-2.2,;8.89,-1.1,;7.4,-1.49,;9.29,.39,)| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50229024 (CHEMBL3349372) Show SMILES CC(C)c1c(O)c(O)c(\C=N\O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(\C=N\O)c2c1O |(-.81,7.22,;.52,6.45,;1.86,7.22,;.52,4.91,;1.86,4.14,;3.19,4.91,;1.86,2.6,;3.19,1.83,;.52,1.83,;.52,.29,;1.86,-.48,;1.86,-2.02,;-.81,2.6,;-2.14,1.83,;-2.14,.29,;-3.48,2.6,;-3.48,4.14,;-4.81,4.91,;-2.14,4.91,;-.81,4.14,;-4.81,1.83,;-4.81,.29,;-3.48,-.48,;-6.14,-.48,;-7.48,.29,;-8.81,-.48,;-8.81,-2.02,;-7.48,-2.79,;-10.14,-2.79,;-10.14,.29,;-11.48,-.48,;-10.14,1.83,;-11.48,2.6,;-8.81,2.6,;-8.81,4.14,;-7.48,4.91,;-7.48,6.45,;-7.48,1.83,;-6.14,2.6,;-6.14,4.14,)| Show InChI InChI=1S/C30H32N2O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31-39)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32-40)24(16)28(22)36/h7-12,33-40H,1-6H3/b31-9+,32-10+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	7.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against Aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16437 (2-{3-[(2-hydroxyethyl)sulfanyl]-2,5-dioxopyrrolidi...) Show SMILES OCCSC1CC(=O)N(CC(O)=O)C1=O Show InChI InChI=1S/C8H11NO5S/c10-1-2-15-5-3-6(11)9(8(5)14)4-7(12)13/h5,10H,1-4H2,(H,12,13)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010448 (2,2'-Diimino-5,5'-diisopropyl-7,7'-dimethyl-2H,2'H...) Show SMILES CC(C)c1c(O)c(O)c2C(=N)Oc3c(c(C)cc1c23)-c1c2OC(=N)c3c(O)c(O)c(C(C)C)c(cc1C)c23 |(17.54,-15.98,;16.19,-15.21,;14.86,-15.98,;16.19,-13.65,;17.54,-12.91,;18.85,-13.69,;17.54,-11.35,;18.85,-10.58,;16.19,-10.58,;16.18,-9.03,;17.26,-7.93,;13.55,-9.03,;13.55,-10.58,;12.21,-11.35,;12.21,-12.91,;12.24,-14.01,;13.55,-13.65,;14.86,-12.91,;14.86,-11.35,;9.55,-11.35,;8.21,-10.58,;8.21,-9.03,;5.59,-9.03,;4.5,-7.93,;5.59,-10.58,;4.26,-11.35,;2.92,-10.58,;4.26,-12.91,;2.92,-13.69,;5.59,-13.65,;5.59,-15.21,;6.92,-15.98,;4.26,-15.98,;6.92,-12.91,;8.21,-13.65,;9.55,-12.91,;9.55,-14.01,;6.92,-11.35,)| Show InChI InChI=1S/C30H28N2O6/c1-9(2)15-13-7-11(5)17(27-19(13)21(29(31)37-27)25(35)23(15)33)18-12(6)8-14-16(10(3)4)24(34)26(36)22-20(14)28(18)38-30(22)32/h7-10,31-36H,1-6H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	9.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against Aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010443 (1,1'-Dihydroxy-5,5'-diisopropyl-6,7,6',7'-tetramet...) Show SMILES COc1c(OC)c(C(C)C)c2cc(C)c(c(O)c2c1C=O)-c1c(C)cc2c(C(C)C)c(OC)c(OC)c(C=O)c2c1O |(1.57,-11.37,;2.92,-10.58,;4.26,-11.35,;4.26,-12.91,;2.92,-13.69,;1.57,-12.91,;5.59,-13.65,;5.59,-15.21,;6.92,-15.98,;4.26,-15.98,;6.92,-12.91,;8.21,-13.65,;9.55,-12.91,;9.55,-14.01,;9.55,-11.35,;8.21,-10.58,;8.21,-9.03,;6.92,-11.35,;5.59,-10.58,;5.59,-9.03,;4.26,-8.26,;12.21,-11.35,;12.21,-12.91,;12.24,-14.01,;13.55,-13.65,;14.86,-12.91,;16.19,-13.65,;16.19,-15.21,;17.54,-15.98,;14.86,-15.98,;17.54,-12.91,;18.85,-13.69,;20.21,-12.91,;17.54,-11.35,;18.85,-10.58,;20.21,-11.35,;16.19,-10.58,;16.18,-9.03,;17.51,-8.26,;14.86,-11.35,;13.55,-10.58,;13.55,-9.03,)| Show InChI InChI=1S/C34H38O8/c1-15(2)23-19-11-17(5)25(29(37)27(19)21(13-35)31(39-7)33(23)41-9)26-18(6)12-20-24(16(3)4)34(42-10)32(40-8)22(14-36)28(20)30(26)38/h11-16,37-38H,1-10H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	9.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against Aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16422 (2-(2-fluorophenyl)acetic acid | 2-Fluorophenylacet...) Show SMILES OC(=O)Cc1ccccc1F Show InChI InChI=1S/C8H7FO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.30E+4	-27.9	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16438 (2-amino-3-{[1-(carboxymethyl)-2,5-dioxopyrrolidin-...) Show SMILES NC(CSC1CC(=O)N(CC(O)=O)C1=O)C(O)=O Show InChI InChI=1S/C9H12N2O6S/c10-4(9(16)17)3-18-5-1-6(12)11(8(5)15)2-7(13)14/h4-5H,1-3,10H2,(H,13,14)(H,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM10515 (5-(1,2-dithiolan-3-yl)pentanoic acid | CHEMBL33864...) Show SMILES OC(=O)CCCCC1CCSS1 Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.55E+4	-26.2	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16427 ((p-Chlorophenyl)acetic acid | 2-(4-chlorophenyl)ac...) Show SMILES OC(=O)Cc1ccc(Cl)cc1 Show InChI InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	3.42E+4	-25.5	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16432 (1-(carboxymethyl)cyclopenta-2,4-dien-1-ide cyclope...) Show SMILES OC(=O)C[c-]1cccc1 Show InChI InChI=1S/C7H7O2/c8-7(9)5-6-3-1-2-4-6/h1-4H,5H2,(H,8,9)/q-1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	3.77E+4	-25.2	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16425 (2-(2-bromophenyl)acetic acid | 2-Bromophenylacetic...) Show SMILES OC(=O)Cc1ccccc1Br Show InChI InChI=1S/C8H7BrO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	Article PubMed	3.80E+4	-25.2	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16424 (2-(2-chlorophenyl)acetic acid | 2-Chlorophenylacet...) Show SMILES OC(=O)Cc1ccccc1Cl Show InChI InChI=1S/C8H7ClO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	3.80E+4	-25.2	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010445 (5,5'-Diisopropyl-3,4,3',4'-tetramethoxy-7,7'-dimet...) Show SMILES COc1c2C(=O)Oc3c(c(C)cc(c(C(C)C)c1OC)c23)-c1c2OC(=O)c3c(OC)c(OC)c(C(C)C)c(cc1C)c23 |(20.21,-11.35,;18.85,-10.58,;17.54,-11.35,;16.19,-10.58,;16.18,-9.03,;17.26,-7.93,;13.55,-9.03,;13.55,-10.58,;12.21,-11.35,;12.21,-12.91,;12.24,-14.01,;13.55,-13.65,;14.86,-12.91,;16.19,-13.65,;16.19,-15.21,;17.54,-15.98,;14.86,-15.98,;17.54,-12.91,;18.85,-13.69,;20.21,-12.91,;14.86,-11.35,;9.55,-11.35,;8.21,-10.58,;8.21,-9.03,;5.59,-9.03,;4.5,-7.93,;5.59,-10.58,;4.26,-11.35,;2.92,-10.58,;1.57,-11.37,;4.26,-12.91,;2.92,-13.69,;1.57,-12.91,;5.59,-13.65,;5.59,-15.21,;6.92,-15.98,;4.26,-15.98,;6.92,-12.91,;8.21,-13.65,;9.55,-12.91,;9.55,-14.01,;6.92,-11.35,)| Show InChI InChI=1S/C34H34O8/c1-13(2)19-17-11-15(5)21(27-23(17)25(33(35)41-27)31(39-9)29(19)37-7)22-16(6)12-18-20(14(3)4)30(38-8)32(40-10)26-24(18)28(22)42-34(26)36/h11-14H,1-10H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	4.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50010442 (5,5'-Diisopropyl-1,6,7,1',6',7'-hexamethoxy-3,3'-d...) Show SMILES COc1c(OC)c(C(C)C)c2cc(C)c(c(OC)c2c1C=O)-c1c(C)cc2c(C(C)C)c(OC)c(OC)c(C=O)c2c1OC |(1.43,-5.97,;2.77,-5.2,;4.1,-5.97,;4.1,-7.53,;2.77,-8.31,;1.41,-7.55,;5.43,-8.28,;5.43,-9.83,;4.1,-10.62,;6.77,-10.62,;6.77,-7.53,;8.07,-8.28,;9.38,-7.53,;9.38,-8.65,;9.38,-5.97,;8.07,-5.2,;8.07,-3.66,;9.41,-2.88,;6.77,-5.97,;5.43,-5.2,;5.43,-3.66,;6.77,-2.9,;12.07,-5.97,;12.07,-7.53,;12.09,-8.65,;13.38,-8.28,;14.71,-7.53,;16.02,-8.28,;16.02,-9.83,;17.38,-10.62,;14.71,-10.62,;17.38,-7.53,;18.71,-8.31,;20.05,-7.56,;17.38,-5.97,;18.71,-5.2,;20.05,-5.97,;16.02,-5.2,;16.02,-3.66,;17.38,-2.9,;14.71,-5.97,;13.38,-5.2,;13.38,-3.66,;12.05,-2.9,)| Show InChI InChI=1S/C36H42O8/c1-17(2)25-21-13-19(5)27(33(41-9)29(21)23(15-37)31(39-7)35(25)43-11)28-20(6)14-22-26(18(3)4)36(44-12)32(40-8)24(16-38)30(22)34(28)42-10/h13-18H,1-12H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against Aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16433 (CHEMBL14184 | Caproic acid | Hexanoic acid | n-Cap...) Show SMILES CCCCCC(O)=O Show InChI InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	6.86E+4	-23.8	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16423 (2-(2-methylphenyl)acetic acid | 2-Methylphenylacet...) Show SMILES Cc1ccccc1CC(O)=O Show InChI InChI=1S/C9H10O2/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	8.00E+4	-23.4	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16435 (5-(1,2-dithiolan-3-yl)pentanamide | 5-(dithiolan-3...) Show SMILES NC(=O)CCCCC1CCSS1 Show InChI InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	8.60E+4	-23.2	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16419 (2-phenylacetic acid | Benzeneacetic acid | CHEMBL1...) Show SMILES OC(=O)Cc1ccccc1 Show InChI InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	9.60E+4	-22.9	n/a	n/a	n/a	n/a	n/a	7.0	25
Medical College of Wiscosin					Assay 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...				Bioorg Chem 34: 424-44 (2006) Article DOI: 10.1016/j.bioorg.2006.09.004 BindingDB Entry DOI: 10.7270/Q2SN076W
					More data for this Ligand-Target Pair				3D Structure (crystal)

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