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PubMed code 24677340

Compile data set for download or QSAR
Found 20 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, dimeric NADP-preferring


(Homo sapiens (Human))		BDBM109210
PNG
(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)
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 4.70E+3n/a 1.60E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1


(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 School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))		BDBM109218
PNG
(CB29 (derivative 8))
Show SMILES Cc1ccc(Nc2ccc(cc2[N+]([O-])=O)S(C)(=O)=O)cc1F
Show InChI InChI=1S/C14H13FN2O4S/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
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n/an/a 1.08E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM109223
PNG
(CB29 (derivative 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)
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n/an/a 1.16E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM109222
PNG
(CB29 (derivative 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)
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n/an/a 1.68E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))		BDBM109215
PNG
(CB29 (derivative 5))
Show SMILES CN(C)c1ccc(Nc2ccc(cc2[N+]([O-])=O)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C15H14F3N3O4S/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
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n/an/a 1.70E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))		BDBM109222
PNG
(CB29 (derivative 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)
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n/an/a 1.96E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))		BDBM109221
PNG
(CB29 (derivative 11))
Show SMILES CNS(=O)(=O)c1ccc(Nc2ccc(OC(F)F)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H13F2N3O5S/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
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n/an/a 2.47E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))		BDBM109229
PNG
(CB29 (derivative 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)
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n/an/a 2.56E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))		BDBM109211
PNG
(CB29 (derivative 2))
Show SMILES CNS(=O)(=O)c1ccc(Nc2ccc(F)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H12FN3O4S/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
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n/an/a 2.60E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))		BDBM109219
PNG
(CB29 (derivative 9))
Show SMILES CC(C)NS(=O)(=O)c1ccc(Nc2cccc(NC3CC3)c2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H22N4O4S/c1-12(2)21-27(25,26)16-8-9-17(18(11-16)22(23)24)20-15-5-3-4-14(10-15)19-13-6-7-13/h3-5,8-13,19-21H,6-7H2,1-2H3
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n/an/a 2.63E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))		BDBM109227
PNG
(CB29 (derivative 17))
Show SMILES CS(=O)(=O)c1ccc(Nc2ccc3CCCc3c2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H16N2O4S/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
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n/an/a 2.69E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))		BDBM109228
PNG
(CB29 (derivative 18))
Show SMILES CC(C)NS(=O)(=O)c1ccc(Nc2ccc3CCCc3c2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H21N3O4S/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
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n/an/a 3.05E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))		BDBM109220
PNG
(CB29 (derivative 10))
Show SMILES CNS(=O)(=O)c1ccc(Nc2ccc(OC)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H15N3O5S/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
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n/an/a 3.17E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(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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n/an/a 3.20E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(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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n/an/a 4.00E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))		BDBM109223
PNG
(CB29 (derivative 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)
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n/an/a 4.23E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM109226
PNG
(CB29 (derivative 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)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))		BDBM109230
PNG
(CB29 (derivative 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)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(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)
PDB

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PC cid
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UniChem

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PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...

Chembiochem 15: 701-712 (2014)


Article DOI: 10.1002/cbic.201300625
BindingDB Entry DOI: 10.7270/Q2V986PZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%