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Compile Data Set for Download or QSAR

Found 20 hits of ki data for polymerid = 5884   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456223
PNG
(CHEMBL4206892)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3
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5.5n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate and varied concentration of NAD+ as cofactor preincubated for 15 mins followed by subs...


J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456222
PNG
(CHEMBL4206272)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N
Show InChI InChI=1S/C25H23FN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3
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7.20n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate and varied concentration of NAD+ as cofactor preincubated for 15 mins followed by subs...


J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456222
PNG
(CHEMBL4206272)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N
Show InChI InChI=1S/C25H23FN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3
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23n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+ as cofactor and varied concentration of propionaldehyde as substrate preincubated for 15 mins followed by subs...


J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456223
PNG
(CHEMBL4206892)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3
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26n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+ as cofactor and varied concentration of propionaldehyde as substrate preincubated for 15 mins followed by subs...


J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076550
PNG
(CHEMBL3416554)
Show SMILES CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H30N6O3/c1-12(2)5-10-25-14(11-24-8-6-13(7-9-24)16(20)26)21-17-15(25)18(27)23(4)19(28)22(17)3/h12-13H,5-11H2,1-4H3,(H2,20,26)
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96n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Non-competitive tight inhibition of recombinant human ALDH1A1 using 1000 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 8...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(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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170n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) using propionaldehyde as substrate in prese...


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 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076741
PNG
(CHEMBL3416562)
Show SMILES CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1
Show InChI InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3
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230n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human ALDH1A1 using 800 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 800 uM aceta...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076740
PNG
(CHEMBL1382328)
Show SMILES Cn1c2nc(CN3CCC(CC3)C(N)=O)n(CCCc3ccccc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C23H30N6O3/c1-26-21-19(22(31)27(2)23(26)32)29(12-6-9-16-7-4-3-5-8-16)18(25-21)15-28-13-10-17(11-14-28)20(24)30/h3-5,7-8,17H,6,9-15H2,1-2H3,(H2,24,30)
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240n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Competitive tight inhibition of recombinant human ALDH1A1 using 1000 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 800 u...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50459608
PNG
(CHEBI:90441 | CHEMBL3276621)
Show SMILES ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl
Show InChI InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)
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285n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1


J Med Chem 61: 8754-8773 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(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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290n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Noncompetitive/mixed type inhibition of human ALDH1A1 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
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50459601
PNG
(CHEMBL4217738)
Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O
Show InChI InChI=1S/C19H15FN4OS/c1-12-5-2-3-8-16(12)24-18(25)15-10-21-23-17(15)22-19(24)26-11-13-6-4-7-14(20)9-13/h2-10H,11H2,1H3,(H,21,23)
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380n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human recombinant ALDH1A1 assessed as reduction of NAD(P)H formation using varying levels of NAD+


J Med Chem 61: 8754-8773 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM30972
PNG
(8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...)
Show SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3
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720n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Uncompetitive partial inhibition of recombinant human ALDH1A1 using 200 uM propionaldehyde as substrate by Lineweaver-Burk plot analysis in presence ...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM30972
PNG
(8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...)
Show SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3
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800n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Non-competitive partial inhibition of recombinant human ALDH1A1 using 800 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to ...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50078833
PNG
(4-Methyl-7-(diethylamino)coumarin | 7-(diethylamin...)
Show SMILES CCN(CC)c1ccc2c(C)cc(=O)oc2c1
Show InChI InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
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870n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase ac...


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 1A1 (ALDH1A1)


(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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900n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of human ALDH1A1 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
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50078833
PNG
(4-Methyl-7-(diethylamino)coumarin | 7-(diethylamin...)
Show SMILES CCN(CC)c1ccc2c(C)cc(=O)oc2c1
Show InChI InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
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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
Non-competitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase ac...


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 1A1 (ALDH1A1)


(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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6.90E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase ac...


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 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50538688
PNG
(CHEMBL4642789)
Show SMILES COC(=O)c1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2/c1-25-21(24)17-11-9-15(10-12-17)18-8-5-13-23-14-19(22-20(18)23)16-6-3-2-4-7-16/h2-14H,1H3
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7.95E+4n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant ALDH1A1 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative ...


ACS Med Chem Lett 11: 963-970 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00686
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50538685
PNG
(CHEMBL4644541)
Show SMILES Clc1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1
Show InChI InChI=1S/C19H13ClN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H
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1.68E+5n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant ALDH1A1 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative ...


ACS Med Chem Lett 11: 963-970 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00686
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50272239
PNG
(4-amino-4-methyl-pent-2-ynthioic acid S-methyl est...)
Show SMILES CSC(=O)C#CC(C)(C)N
Show InChI InChI=1S/C7H11NOS/c1-7(2,8)5-4-6(9)10-3/h8H2,1-3H3
PDB
MMDB

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2.80E+5n/an/an/an/an/an/an/an/a



Claude Bernard University Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ALDH1 (unknown origin)


Eur J Med Chem 43: 906-16 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.004
BindingDB Entry DOI: 10.7270/Q2D79B60
More data for this
Ligand-Target Pair