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There are 58 purchasable compounds for target: Aldehyde dehydrogenase 3A1 (ALDH3A1)

Compile data set for download or QSAR
Wt: 246.2
BDBM22841Purchase		Wt: 237.2
BDBM22794Purchase		Wt: 263.2
BDBM47902Purchase		Wt: 265.3
BDBM47880Purchase		Wt: 272.3
BDBM62169Purchase
Wt: 286.3
BDBM62312Purchase		Wt: 332.3
BDBM109227Purchase		Wt: 375.4
BDBM109228Purchase		Wt: 475.5
BDBM109229Purchase		Wt: 404.3
BDBM109230Purchase
Wt: 349.3
BDBM109210		Wt: 325.3
BDBM109211Purchase		Wt: 389.3
BDBM109215Purchase		Wt: 422.5
BDBM109216Purchase		Wt: 324.3
BDBM109218Purchase
Displayed 1 to 15 (of 58 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 22841,22794,47902,47880,62169,62312,109227,109228,109229,109230,109210,109211,109215,109216,109218   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))		BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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 1.20E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis

J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))		BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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 4.00E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1 by Lineweaver-Burk plot analysis in presence of NADP+

J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(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 3A1 (ALDH3A1)


(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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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 3A1 (ALDH3A1)


(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 3A1 (ALDH3A1)


(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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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 3A1 (ALDH3A1)


(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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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 3A1 (ALDH3A1)


(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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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 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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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...

US Patent US9320722 (2016)


BindingDB Entry DOI: 10.7270/Q2V69HGB
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...

US Patent US9320722 (2016)


BindingDB Entry DOI: 10.7270/Q2V69HGB
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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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...

US Patent US9320722 (2016)


BindingDB Entry DOI: 10.7270/Q2V69HGB
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))		BDBM22841
PNG
(1-(morpholin-4-ylmethyl)-2,3-dihydro-1H-indole-2,3...)
Show SMILES O=C1N(CN2CCOCC2)c2ccccc2C1=O
Show InChI InChI=1S/C13H14N2O3/c16-12-10-3-1-2-4-11(10)15(13(12)17)9-14-5-7-18-8-6-14/h1-4H,5-9H2
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n/an/a 1.30E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...

J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))		BDBM47902
PNG
(1-[(2E)-3-phenylprop-2-enyl]-1H-indole-2,3-dione |...)
Show SMILES O=C1N(C\C=C\c2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H13NO2/c19-16-14-10-4-5-11-15(14)18(17(16)20)12-6-9-13-7-2-1-3-8-13/h1-11H,12H2/b9-6+
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n/an/a 310n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...

J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))		BDBM47880
PNG
(1-(3-phenylpropyl)indole-2,3-dione | 1-(3-phenylpr...)
Show SMILES O=C1N(CCCc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H15NO2/c19-16-14-10-4-5-11-15(14)18(17(16)20)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2
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Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...

J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))		BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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n/an/a 7.70E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...

J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
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 School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis

J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
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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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 3A1 (ALDH3A1)


(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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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 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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Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis

J Med Chem 57: 449-61 (2014)


Article DOI: 10.1021/jm401508p
BindingDB Entry DOI: 10.7270/Q2VT1TKK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(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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UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars
Article
PubMed
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