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Compile Data Set for Download or QSAR

Found 12 hits of ki data for polymerid = 6049   
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 (ALDH2)


(Homo sapiens (Human))
BDBM50236899
PNG
(CHEMBL4099822)
Show SMILES CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
Show InChI InChI=1S/C17H18O3/c1-5-6-12-10(3)14-7-13-9(2)11(4)19-15(13)8-16(14)20-17(12)18/h7-8H,5-6H2,1-4H3
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19n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236900
PNG
(CHEMBL4072941)
Show SMILES Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
Show InChI InChI=1S/C15H14O3/c1-7-8(2)15(16)18-14-6-13-12(5-11(7)14)9(3)10(4)17-13/h5-6H,1-4H3
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35n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO cells


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236900
PNG
(CHEMBL4072941)
Show SMILES Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
Show InChI InChI=1S/C15H14O3/c1-7-8(2)15(16)18-14-6-13-12(5-11(7)14)9(3)10(4)17-13/h5-6H,1-4H3
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87n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236901
PNG
(CHEMBL4061563)
Show SMILES COC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1
Show InChI InChI=1/C14H14O5/c1-8-6-13(15)19-12-7-10(4-5-11(8)12)18-9(2)14(16)17-3/h4-7,9H,1-3H3
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310n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50359990
PNG
(PRUNETIN)
Show SMILES COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O
Show InChI InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
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450n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH2


J Med Chem 51: 4482-7 (2008)


Article DOI: 10.1021/jm800488j
BindingDB Entry DOI: 10.7270/Q2QF8TRF
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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1.00E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH2 using propionaldehyde 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
3D
3D Structure (crystal)
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236904
PNG
(CHEMBL1335126)
Show SMILES Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C
Show InChI InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3
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1.10E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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2.20E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH2 by Lineweaver-Burk plot analysis in presence of NAD+


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
3D
3D Structure (crystal)
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236910
PNG
(CHEMBL4083412)
Show SMILES C\C(=N/O)c1cc2cc(Br)ccc2oc1=O
Show InChI InChI=1S/C11H8BrNO3/c1-6(13-15)9-5-7-4-8(12)2-3-10(7)16-11(9)14/h2-5,15H,1H3/b13-6+
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2.40E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50303403
PNG
(2-(4-methyl-2-oxo-2H-chromen-7-yloxy)acetonitrile ...)
Show SMILES Cc1cc(=O)oc2cc(OCC#N)ccc12
Show InChI InChI=1S/C12H9NO3/c1-8-6-12(14)16-11-7-9(15-5-4-13)2-3-10(8)11/h2-3,6-7H,5H2,1H3
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5.60E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Mixed-type non-competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase act...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(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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1.50E+4n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of human ALDH2 using propionaldehyde 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
3D
3D Structure (crystal)
Aldehyde dehydrogenase (ALDH2)


(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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3.40E+4n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Noncompetitive/mixed type inhibition of human ALDH2 by Lineweaver-Burk plot analysis in presence of NAD+


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
3D
3D Structure (crystal)