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Patent code US9320722

Compile Data Set for Download or QSAR
Found 81 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
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447056
PNG
(CHEMBL1378094 | US9320722, CB7 | US9328112, CB7)
Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3
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200n/an/an/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447056
PNG
(CHEMBL1378094 | US9320722, CB7 | US9328112, CB7)
Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3
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200n/an/an/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447056
PNG
(CHEMBL1378094 | US9320722, CB7 | US9328112, CB7)
Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3
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n/an/a 200n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447071
PNG
(CHEMBL3112681 | US9328112, A20)
Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C14H11ClN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3
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n/an/a 300n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447061
PNG
(CHEMBL3112688 | US9328112, A53)
Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)c(C)c1
Show InChI InChI=1S/C15H13ClN2O2S/c1-10-9-12(7-8-13(10)16)21(19,20)18-11(2)17-14-5-3-4-6-15(14)18/h3-9H,1-2H3
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223459
PNG
(US9320722, CD7)
Show SMILES CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc12
Show InChI InChI=1S/C19H18N2O5/c1-2-26-17(23)12-21-15-9-4-3-7-13(15)19(25,18(21)24)11-16(22)14-8-5-6-10-20-14/h3-10,25H,2,11-12H2,1H3
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM62312
PNG
(2-methyl-1-(4-methylphenyl)sulfonyl-benzimidazole ...)
Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C15H14N2O2S/c1-11-7-9-13(10-8-11)20(18,19)17-12(2)16-14-5-3-4-6-15(14)17/h3-10H,1-2H3
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223460
PNG
(US9320722, CD8)
Show SMILES CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccncc2)c2ccccc12
Show InChI InChI=1S/C19H18N2O5/c1-2-26-17(23)12-21-15-6-4-3-5-14(15)19(25,18(21)24)11-16(22)13-7-9-20-10-8-13/h3-10,25H,2,11-12H2,1H3
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447058
PNG
(CHEMBL1308268 | US9328112, A70)
Show SMILES COc1cc(ccc1F)S(=O)(=O)n1c(C)nc2ccccc12
Show InChI InChI=1S/C15H13FN2O3S/c1-10-17-13-5-3-4-6-14(13)18(10)22(19,20)11-7-8-12(16)15(9-11)21-2/h3-9H,1-2H3
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447059
PNG
(CHEMBL3112689 | US9328112, A64)
Show SMILES COc1cc(ccc1Cl)S(=O)(=O)n1c(C)nc2ccccc12
Show InChI InChI=1S/C15H13ClN2O3S/c1-10-17-13-5-3-4-6-14(13)18(10)22(19,20)11-7-8-12(16)15(9-11)21-2/h3-9H,1-2H3
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447069
PNG
(CHEMBL1492620 | US9328112, B37)
Show SMILES CC(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H11ClN2O3S/c1-10(19)15-17-13-4-2-3-5-14(13)18(15)22(20,21)12-8-6-11(16)7-9-12/h2-9H,1H3
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM62170
PNG
(1-(4-chlorophenyl)sulfonyl-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C13H10ClN3O2S/c14-9-5-7-10(8-6-9)20(18,19)17-12-4-2-1-3-11(12)16-13(17)15/h1-8H,(H2,15,16)
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM223458
PNG
(US9320722, CD5)
Show SMILES CCSc1nnc-2c(OC(Nc3ccccc-23)C(=O)c2ccc(OC)cc2)n1
Show InChI InChI=1S/C20H18N4O3S/c1-3-28-20-22-18-16(23-24-20)14-6-4-5-7-15(14)21-19(27-18)17(25)12-8-10-13(26-2)11-9-12/h4-11,19,21H,3H2,1-2H3
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM223457
PNG
(US9320722, CD4)
Show SMILES CCCSc1nnc-2c(OC(Nc3ccccc-23)C(=O)c2ccc(OC)cc2)n1
Show InChI InChI=1S/C21H20N4O3S/c1-3-12-29-21-23-19-17(24-25-21)15-6-4-5-7-16(15)22-20(28-19)18(26)13-8-10-14(27-2)11-9-13/h4-11,20,22H,3,12H2,1-2H3
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447073
PNG
(CHEMBL1493289 | US9328112, A21)
Show SMILES Clc1ccc(cc1)S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C13H9ClN2O2S/c14-10-5-7-11(8-6-10)19(17,18)16-9-15-12-3-1-2-4-13(12)16/h1-9H
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n/an/a 1.50E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223458
PNG
(US9320722, CD5)
Show SMILES CCSc1nnc-2c(OC(Nc3ccccc-23)C(=O)c2ccc(OC)cc2)n1
Show InChI InChI=1S/C20H18N4O3S/c1-3-28-20-22-18-16(23-24-20)14-6-4-5-7-15(14)21-19(27-18)17(25)12-8-10-13(26-2)11-9-12/h4-11,19,21H,3H2,1-2H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447060
PNG
(CHEMBL1607749 | US9328112, A62)
Show SMILES COc1ccc(cc1C)S(=O)(=O)n1c(C)nc2ccccc12
Show InChI InChI=1S/C16H16N2O3S/c1-11-10-13(8-9-16(11)21-3)22(19,20)18-12(2)17-14-6-4-5-7-15(14)18/h4-10H,1-3H3
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447072
PNG
(CHEMBL1890994 | US9328112, A24)
Show SMILES Fc1ccc(cc1)S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C13H9FN2O2S/c14-10-5-7-11(8-6-10)19(17,18)16-9-15-12-3-1-2-4-13(12)16/h1-9H
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n/an/a 2.10E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM223461
PNG
(US9320722, CD10)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(O)C(=O)c1cccs1
Show InChI InChI=1S/C13H13NO4S2/c1-9-4-6-10(7-5-9)20(17,18)14-13(16)12(15)11-3-2-8-19-11/h2-8,13-14,16H,1H3
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223457
PNG
(US9320722, CD4)
Show SMILES CCCSc1nnc-2c(OC(Nc3ccccc-23)C(=O)c2ccc(OC)cc2)n1
Show InChI InChI=1S/C21H20N4O3S/c1-3-12-29-21-23-19-17(24-25-21)15-6-4-5-7-16(15)22-20(28-19)18(26)13-8-10-14(27-2)11-9-13/h4-11,20,22H,3,12H2,1-2H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223470
PNG
(US9320722, CB12)
Show SMILES CCN(CC)CCC(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C14H19NO3/c1-3-15(4-2)8-7-12(16)11-5-6-13-14(9-11)18-10-17-13/h5-6,9H,3-4,7-8,10H2,1-2H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223461
PNG
(US9320722, CD10)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(O)C(=O)c1cccs1
Show InChI InChI=1S/C13H13NO4S2/c1-9-4-6-10(7-5-9)20(17,18)14-13(16)12(15)11-3-2-8-19-11/h2-8,13-14,16H,1H3
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n/an/a 3.40E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223468
PNG
(US9320722, CB1)
Show SMILES Clc1ccc(OCCCCSC#N)cc1
Show InChI InChI=1S/C11H12ClNOS/c12-10-3-5-11(6-4-10)14-7-1-2-8-15-9-13/h3-6H,1-2,7-8H2
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n/an/a 3.70E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223461
PNG
(US9320722, CD10)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(O)C(=O)c1cccs1
Show InChI InChI=1S/C13H13NO4S2/c1-9-4-6-10(7-5-9)20(17,18)14-13(16)12(15)11-3-2-8-19-11/h2-8,13-14,16H,1H3
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n/an/a 4.00E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223463
PNG
(US9320722, CD12)
Show SMILES OC(NC(=O)c1ccncc1)C(=O)c1cccs1
Show InChI InChI=1S/C12H10N2O3S/c15-10(9-2-1-7-18-9)12(17)14-11(16)8-3-5-13-6-4-8/h1-7,12,17H,(H,14,16)
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447062
PNG
(CHEMBL3112687 | US9328112, B27)
Show SMILES Fc1ccc(cc1F)S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C13H8F2N2O2S/c14-10-6-5-9(7-11(10)15)20(18,19)17-8-16-12-3-1-2-4-13(12)17/h1-8H
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223469
PNG
(US9320722, CB2)
Show SMILES O[N+](=O)c1ccccc1CNc1ccc(F)c(F)c1
Show InChI InChI=1S/C13H11F2N2O2/c14-11-6-5-10(7-12(11)15)16-8-9-3-1-2-4-13(9)17(18)19/h1-7,16H,8H2,(H,18,19)/q+1
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM223463
PNG
(US9320722, CD12)
Show SMILES OC(NC(=O)c1ccncc1)C(=O)c1cccs1
Show InChI InChI=1S/C12H10N2O3S/c15-10(9-2-1-7-18-9)12(17)14-11(16)8-3-5-13-6-4-8/h1-7,12,17H,(H,14,16)
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223463
PNG
(US9320722, CD12)
Show SMILES OC(NC(=O)c1ccncc1)C(=O)c1cccs1
Show InChI InChI=1S/C12H10N2O3S/c15-10(9-2-1-7-18-9)12(17)14-11(16)8-3-5-13-6-4-8/h1-7,12,17H,(H,14,16)
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223462
PNG
(US9320722, CD11)
Show SMILES OC(NC(=O)c1cccnc1)C(=O)c1cccs1
Show InChI InChI=1S/C12H10N2O3S/c15-10(9-4-2-6-18-9)12(17)14-11(16)8-3-1-5-13-7-8/h1-7,12,17H,(H,14,16)
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223465
PNG
(US9320722, CD13)
Show SMILES CCn1c(cs\c1=N\c1ccccc1)-c1ccc(OC)c(F)c1
Show InChI InChI=1S/C18H17FN2OS/c1-3-21-16(13-9-10-17(22-2)15(19)11-13)12-23-18(21)20-14-7-5-4-6-8-14/h4-12H,3H2,1-2H3/b20-18+
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223460
PNG
(US9320722, CD8)
Show SMILES CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccncc2)c2ccccc12
Show InChI InChI=1S/C19H18N2O5/c1-2-26-17(23)12-21-15-6-4-3-5-14(15)19(25,18(21)24)11-16(22)13-7-9-20-10-8-13/h3-10,25H,2,11-12H2,1H3
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223464
PNG
(US9320722, CD3)
Show SMILES O=C1Nc2ccccc2C11Oc2ccccc2C2CC(=NN12)c1ccccc1
Show InChI InChI=1S/C23H17N3O2/c27-22-23(17-11-5-6-12-18(17)24-22)26-20(16-10-4-7-13-21(16)28-23)14-19(25-26)15-8-2-1-3-9-15/h1-13,20H,14H2,(H,24,27)
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n/an/a 6.50E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM223462
PNG
(US9320722, CD11)
Show SMILES OC(NC(=O)c1cccnc1)C(=O)c1cccs1
Show InChI InChI=1S/C12H10N2O3S/c15-10(9-4-2-6-18-9)12(17)14-11(16)8-3-1-5-13-7-8/h1-7,12,17H,(H,14,16)
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n/an/a 6.50E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM223465
PNG
(US9320722, CD13)
Show SMILES CCn1c(cs\c1=N\c1ccccc1)-c1ccc(OC)c(F)c1
Show InChI InChI=1S/C18H17FN2OS/c1-3-21-16(13-9-10-17(22-2)15(19)11-13)12-23-18(21)20-14-7-5-4-6-8-14/h4-12H,3H2,1-2H3/b20-18+
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223458
PNG
(US9320722, CD5)
Show SMILES CCSc1nnc-2c(OC(Nc3ccccc-23)C(=O)c2ccc(OC)cc2)n1
Show InChI InChI=1S/C20H18N4O3S/c1-3-28-20-22-18-16(23-24-20)14-6-4-5-7-15(14)21-19(27-18)17(25)12-8-10-13(26-2)11-9-12/h4-11,19,21H,3H2,1-2H3
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM109224
PNG
(CB29 (derivative 14) | US9320722, 14)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Nc2ccc(NC(=O)C(C)C)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H26N4O5S/c1-5-23(6-2)30(28,29)17-11-12-18(19(13-17)24(26)27)21-15-7-9-16(10-8-15)22-20(25)14(3)4/h7-14,21H,5-6H2,1-4H3,(H,22,25)
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n/an/a 8.30E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223462
PNG
(US9320722, CD11)
Show SMILES OC(NC(=O)c1cccnc1)C(=O)c1cccs1
Show InChI InChI=1S/C12H10N2O3S/c15-10(9-4-2-6-18-9)12(17)14-11(16)8-3-1-5-13-7-8/h1-7,12,17H,(H,14,16)
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n/an/a 1.02E+4n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223466
PNG
(US9320722, CD14)
Show SMILES CCCC1C(C#N)=C(NC(C)=C1C(C)=O)SCC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C20H21BrN2O2S/c1-4-5-16-17(10-22)20(23-12(2)19(16)13(3)24)26-11-18(25)14-6-8-15(21)9-7-14/h6-9,16,23H,4-5,11H2,1-3H3
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n/an/a 1.04E+4n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223447
PNG
(US9320722, 8)
Show SMILES Cc1ccc(Nc2ccc(cc2[N+](O)=O)S(C)(=O)=O)cc1F
Show InChI InChI=1S/C14H14FN2O4S/c1-9-3-4-10(7-12(9)15)16-13-6-5-11(22(2,20)21)8-14(13)17(18)19/h3-8,16H,1-2H3,(H,18,19)/q+1
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n/an/a 1.08E+4n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM223460
PNG
(US9320722, CD8)
Show SMILES CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccncc2)c2ccccc12
Show InChI InChI=1S/C19H18N2O5/c1-2-26-17(23)12-21-15-6-4-3-5-14(15)19(25,18(21)24)11-16(22)13-7-9-20-10-8-13/h3-10,25H,2,11-12H2,1H3
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n/an/a 1.11E+4n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223452
PNG
(US9320722, 13)
Show SMILES CNS(=O)(=O)c1ccc(Nc2ccc(NC(=O)CC(C)C)cc2)c(c1)[N+](O)=O
Show InChI InChI=1S/C18H22N4O5S/c1-12(2)10-18(23)21-14-6-4-13(5-7-14)20-16-9-8-15(28(26,27)19-3)11-17(16)22(24)25/h4-9,11-12,19-20H,10H2,1-3H3,(H-,21,23,24,25)/p+1
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n/an/a 1.16E+4n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223471
PNG
(US9320722, CB13)
Show SMILES O=C(CCN1CCOCC1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C15H19NO4/c17-13(3-4-16-5-7-18-8-6-16)12-1-2-14-15(11-12)20-10-9-19-14/h1-2,11H,3-10H2
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n/an/a 1.17E+4n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM223466
PNG
(US9320722, CD14)
Show SMILES CCCC1C(C#N)=C(NC(C)=C1C(C)=O)SCC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C20H21BrN2O2S/c1-4-5-16-17(10-22)20(23-12(2)19(16)13(3)24)26-11-18(25)14-6-8-15(21)9-7-14/h6-9,16,23H,4-5,11H2,1-3H3
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n/an/a 1.37E+4n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223444
PNG
(US9320722, CB29)
Show SMILES CC(=O)Nc1ccc(Nc2ccc(cc2[N+](O)=O)S(C)(=O)=O)cc1
Show InChI InChI=1S/C15H15N3O5S/c1-10(19)16-11-3-5-12(6-4-11)17-14-8-7-13(24(2,22)23)9-15(14)18(20)21/h3-9,17H,1-2H3,(H-,16,19,20,21)/p+1
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n/an/a 1.60E+4n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223451
PNG
(US9320722, 12)
Show SMILES CC(C)C(=O)Nc1ccc(Nc2ccc(cc2[N+](O)=O)S(C)(=O)=O)cc1
Show InChI InChI=1S/C17H19N3O5S/c1-11(2)17(21)19-13-6-4-12(5-7-13)18-15-9-8-14(26(3,24)25)10-16(15)20(22)23/h4-11,18H,1-3H3,(H-,19,21,22,23)/p+1
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n/an/a 1.68E+4n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223446
PNG
(US9320722, 5)
Show SMILES CN(C)c1ccc(Nc2ccc(cc2[N+](O)=O)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C15H15F3N3O4S/c1-20(2)11-5-3-10(4-6-11)19-13-8-7-12(9-14(13)21(22)23)26(24,25)15(16,17)18/h3-9,19H,1-2H3,(H,22,23)/q+1
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223451
PNG
(US9320722, 12)
Show SMILES CC(C)C(=O)Nc1ccc(Nc2ccc(cc2[N+](O)=O)S(C)(=O)=O)cc1
Show InChI InChI=1S/C17H19N3O5S/c1-11(2)17(21)19-13-6-4-12(5-7-13)18-15-9-8-14(26(3,24)25)10-16(15)20(22)23/h4-11,18H,1-3H3,(H-,19,21,22,23)/p+1
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US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223457
PNG
(US9320722, CD4)
Show SMILES CCCSc1nnc-2c(OC(Nc3ccccc-23)C(=O)c2ccc(OC)cc2)n1
Show InChI InChI=1S/C21H20N4O3S/c1-3-12-29-21-23-19-17(24-25-21)15-6-4-5-7-16(15)22-20(28-19)18(26)13-8-10-14(27-2)11-9-13/h4-11,20,22H,3,12H2,1-2H3
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223450
PNG
(US9320722, 11)
Show SMILES CNS(=O)(=O)c1ccc(Nc2ccc(OC(F)F)cc2)c(c1)[N+](O)=O
Show InChI InChI=1S/C14H14F2N3O5S/c1-17-25(22,23)11-6-7-12(13(8-11)19(20)21)18-9-2-4-10(5-3-9)24-14(15)16/h2-8,14,17-18H,1H3,(H,20,21)/q+1
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223459
PNG
(US9320722, CD7)
Show SMILES CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc12
Show InChI InChI=1S/C19H18N2O5/c1-2-26-17(23)12-21-15-9-4-3-7-13(15)19(25,18(21)24)11-16(22)14-8-5-6-10-20-14/h3-10,25H,2,11-12H2,1H3
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223455
PNG
(US9320722, 19)
Show SMILES CC(C)NS(=O)(=O)c1ccc(NC2CCN(CC(=O)Nc3ccccc3)CC2)c(c1)[N+](O)=O
Show InChI InChI=1S/C22H29N5O5S/c1-16(2)25-33(31,32)19-8-9-20(21(14-19)27(29)30)23-18-10-12-26(13-11-18)15-22(28)24-17-6-4-3-5-7-17/h3-9,14,16,18,23,25H,10-13,15H2,1-2H3,(H-,24,28,29,30)/p+1
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223445
PNG
(US9320722, 2)
Show SMILES CNS(=O)(=O)c1ccc(Nc2ccc(F)cc2)c(c1)[N+](O)=O
Show InChI InChI=1S/C13H13FN3O4S/c1-15-22(20,21)11-6-7-12(13(8-11)17(18)19)16-10-4-2-9(14)3-5-10/h2-8,15-16H,1H3,(H,18,19)/q+1
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223448
PNG
(US9320722, 9)
Show SMILES CC(C)Nc1cccc(Nc2ccc(cc2[N+](O)=O)S(=O)(=O)NC(C)C)c1
Show InChI InChI=1S/C18H25N4O4S/c1-12(2)19-14-6-5-7-15(10-14)20-17-9-8-16(11-18(17)22(23)24)27(25,26)21-13(3)4/h5-13,19-21H,1-4H3,(H,23,24)/q+1
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223453
PNG
(US9320722, 17)
Show SMILES CS(=O)(=O)c1ccc(Nc2ccc3CCCc3c2)c(c1)[N+](O)=O
Show InChI InChI=1S/C16H17N2O4S/c1-23(21,22)14-7-8-15(16(10-14)18(19)20)17-13-6-5-11-3-2-4-12(11)9-13/h5-10,17H,2-4H2,1H3,(H,19,20)/q+1
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223454
PNG
(US9320722, 18)
Show SMILES CC(C)NS(=O)(=O)c1ccc(Nc2ccc3CCCc3c2)c(c1)[N+](O)=O
Show InChI InChI=1S/C18H22N3O4S/c1-12(2)20-26(24,25)16-8-9-17(18(11-16)21(22)23)19-15-7-6-13-4-3-5-14(13)10-15/h6-12,19-20H,3-5H2,1-2H3,(H,22,23)/q+1
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223449
PNG
(US9320722, 10)
Show SMILES CNS(=O)(=O)c1ccc(Nc2ccc(OC)cc2)c(c1)[N+](O)=O
Show InChI InChI=1S/C14H16N3O5S/c1-15-23(20,21)12-7-8-13(14(9-12)17(18)19)16-10-3-5-11(22-2)6-4-10/h3-9,15-16H,1-2H3,(H,18,19)/q+1
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM109216
PNG
(CB29 (derivative 6) | US9320722, 6)
Show SMILES CS(=O)(=O)c1ccc(Nc2ccc(NCC3CCCC3)cc2)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C20H26N2O4S2/c1-27(23,24)18-11-12-19(20(13-18)28(2,25)26)22-17-9-7-16(8-10-17)21-14-15-5-3-4-6-15/h7-13,15,21-22H,3-6,14H2,1-2H3
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223467
PNG
(US9320722, CD20)
Show SMILES Cc1cccc(c1)C(=O)CN1CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C19H20Cl2N2O3S/c1-14-3-2-4-15(11-14)18(24)13-22-7-9-23(10-8-22)27(25,26)19-12-16(20)5-6-17(19)21/h2-6,11-12H,7-10,13H2,1H3
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223464
PNG
(US9320722, CD3)
Show SMILES O=C1Nc2ccccc2C11Oc2ccccc2C2CC(=NN12)c1ccccc1
Show InChI InChI=1S/C23H17N3O2/c27-22-23(17-11-5-6-12-18(17)24-22)26-20(16-10-4-7-13-21(16)28-23)14-19(25-26)15-8-2-1-3-9-15/h1-13,20H,14H2,(H,24,27)
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM109216
PNG
(CB29 (derivative 6) | US9320722, 6)
Show SMILES CS(=O)(=O)c1ccc(Nc2ccc(NCC3CCCC3)cc2)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C20H26N2O4S2/c1-27(23,24)18-11-12-19(20(13-18)28(2,25)26)22-17-9-7-16(8-10-17)21-14-15-5-3-4-6-15/h7-13,15,21-22H,3-6,14H2,1-2H3
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223467
PNG
(US9320722, CD20)
Show SMILES Cc1cccc(c1)C(=O)CN1CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C19H20Cl2N2O3S/c1-14-3-2-4-15(11-14)18(24)13-22-7-9-23(10-8-22)27(25,26)19-12-16(20)5-6-17(19)21/h2-6,11-12H,7-10,13H2,1H3
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM223464
PNG
(US9320722, CD3)
Show SMILES O=C1Nc2ccccc2C11Oc2ccccc2C2CC(=NN12)c1ccccc1
Show InChI InChI=1S/C23H17N3O2/c27-22-23(17-11-5-6-12-18(17)24-22)26-20(16-10-4-7-13-21(16)28-23)14-19(25-26)15-8-2-1-3-9-15/h1-13,20H,14H2,(H,24,27)
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223452
PNG
(US9320722, 13)
Show SMILES CNS(=O)(=O)c1ccc(Nc2ccc(NC(=O)CC(C)C)cc2)c(c1)[N+](O)=O
Show InChI InChI=1S/C18H22N4O5S/c1-12(2)10-18(23)21-14-6-4-13(5-7-14)20-16-9-8-15(28(26,27)19-3)11-17(16)22(24)25/h4-9,11-12,19-20H,10H2,1-3H3,(H-,21,23,24,25)/p+1
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447076
PNG
(CHEMBL3112679 | US9328112, A5)
Show SMILES O=S(=O)(c1ccccc1)n1cnc2ccccc12
Show InChI InChI=1S/C13H10N2O2S/c16-18(17,11-6-2-1-3-7-11)15-10-14-12-8-4-5-9-13(12)15/h1-10H
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM62169
PNG
(1-(4-methylphenyl)sulfonylbenzimidazole | 1-tosylb...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C14H12N2O2S/c1-11-6-8-12(9-7-11)19(17,18)16-10-15-13-4-2-3-5-14(13)16/h2-10H,1H3
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223472
PNG
(US9320722, 16)
Show SMILES CC(Nc1ccc(cc1[N+](O)=O)S(C)(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N2O6S/c1-6(10(13)14)11-8-4-3-7(19(2,17)18)5-9(8)12(15)16/h3-6,11H,1-2H3,(H-,13,14,15,16)/p+1
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223465
PNG
(US9320722, CD13)
Show SMILES CCn1c(cs\c1=N\c1ccccc1)-c1ccc(OC)c(F)c1
Show InChI InChI=1S/C18H17FN2OS/c1-3-21-16(13-9-10-17(22-2)15(19)11-13)12-23-18(21)20-14-7-5-4-6-8-14/h4-12H,3H2,1-2H3/b20-18+
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223466
PNG
(US9320722, CD14)
Show SMILES CCCC1C(C#N)=C(NC(C)=C1C(C)=O)SCC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C20H21BrN2O2S/c1-4-5-16-17(10-22)20(23-12(2)19(16)13(3)24)26-11-18(25)14-6-8-15(21)9-7-14/h6-9,16,23H,4-5,11H2,1-3H3
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Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447064
PNG
(CHEMBL3112685 | US9328112, A39)
Show SMILES COc1cc(F)ccc1S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C14H11FN2O3S/c1-20-13-8-10(15)6-7-14(13)21(18,19)17-9-16-11-4-2-3-5-12(11)17/h2-9H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223456
PNG
(US9320722, 20)
Show SMILES CC(=O)Nc1ccc(Oc2ccc(cc2[N+](O)=O)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C15H11F3N2O6S/c1-9(21)19-10-2-4-11(5-3-10)26-14-7-6-12(8-13(14)20(22)23)27(24,25)15(16,17)18/h2-8H,1H3,(H-,19,21,22,23)/p+1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447065
PNG
(CHEMBL1561479 | US9328112, A47)
Show SMILES Cc1cc2ncn(c2cc1C)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C15H13FN2O2S/c1-10-7-14-15(8-11(10)2)18(9-17-14)21(19,20)13-5-3-12(16)4-6-13/h3-9H,1-2H3
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM109224
PNG
(CB29 (derivative 14) | US9320722, 14)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Nc2ccc(NC(=O)C(C)C)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H26N4O5S/c1-5-23(6-2)30(28,29)17-11-12-18(19(13-17)24(26)27)21-15-7-9-16(10-8-15)22-20(25)14(3)4/h7-14,21H,5-6H2,1-4H3,(H,22,25)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447057
PNG
(CHEMBL1413180 | US9328112, A40)
Show SMILES COc1cc(F)ccc1S(=O)(=O)n1c(C)nc2ccccc12
Show InChI InChI=1S/C15H13FN2O3S/c1-10-17-12-5-3-4-6-13(12)18(10)22(19,20)15-8-7-11(16)9-14(15)21-2/h3-9H,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM223778
PNG
(US9328112, A6)
Show SMILES Clc1ccc(cc1)S(=O)(=O)n1c(nc2ccccc12)N1CCCCC1
Show InChI InChI=1S/C18H18ClN3O2S/c19-14-8-10-15(11-9-14)25(23,24)22-17-7-3-2-6-16(17)20-18(22)21-12-4-1-5-13-21/h2-3,6-11H,1,4-5,12-13H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447070
PNG
(CHEMBL3112682 | US9328112, A22)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)n1c(C)nc2ccccc12
Show InChI InChI=1S/C16H15N3O3S/c1-11-17-15-5-3-4-6-16(15)19(11)23(21,22)14-9-7-13(8-10-14)18-12(2)20/h3-10H,1-2H3,(H,18,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447067
PNG
(CHEMBL1372362 | US9328112, A13)
Show SMILES Clc1ccc(cc1)S(=O)(=O)n1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C20H15ClN2O2S/c21-16-10-12-17(13-11-16)26(24,25)23-19-9-5-4-8-18(19)22-20(23)14-15-6-2-1-3-7-15/h1-13H,14H2
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Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447063
PNG
(CHEMBL3112686 | US9328112, A30)
Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1Br
Show InChI InChI=1S/C14H10BrClN2O2S/c1-9-17-12-4-2-3-5-13(12)18(9)21(19,20)14-7-6-10(16)8-11(14)15/h2-8H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447074
PNG
(CHEMBL3112680 | US9328112, A67)
Show SMILES CC(C)Cc1ccc(cc1)S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C17H18N2O2S/c1-13(2)11-14-7-9-15(10-8-14)22(20,21)19-12-18-16-5-3-4-6-17(16)19/h3-10,12-13H,11H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447066
PNG
(CHEMBL3112684 | US9328112, A38)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1cnc2cc(ccc12)[N+]([O-])=O
Show InChI InChI=1S/C14H11N3O5S/c1-22-11-3-5-12(6-4-11)23(20,21)16-9-15-13-8-10(17(18)19)2-7-14(13)16/h2-9H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50447075
PNG
(CHEMBL1729716 | US9328112, A16)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C15H13N3O3S/c1-11(19)17-12-6-8-13(9-7-12)22(20,21)18-10-16-14-4-2-3-5-15(14)18/h2-10H,1H3,(H,17,19)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%