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Compile Data Set for Download or QSAR

Found 16 hits of ec50 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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456247
PNG
(CHEMBL4213848)
Show SMILES Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(CC3)(C#N)c3ccccc3)c2c1
Show InChI InChI=1S/C30H30FN5O2/c31-23-8-9-26-24(18-23)27(34-12-10-30(20-32,11-13-34)22-4-2-1-3-5-22)25(19-33-26)29(38)36-16-14-35(15-17-36)28(37)21-6-7-21/h1-5,8-9,18-19,21H,6-7,10-17H2
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n/an/an/an/a 1.93E+3n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of 100 nM paclitaxel-mediated cytotoxicity after 4 days by CellTiter-Glo assay


J Med Chem 61: 4883-4903 (2018)

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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n/an/an/an/a 2.00E+3n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature after 1 hr by CETSA


J Med Chem 61: 4883-4903 (2018)

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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n/an/an/an/a 2.00E+3n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature after 1 hr by CETSA


J Med Chem 61: 4883-4903 (2018)

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


(Homo sapiens (Human))
BDBM50456232
PNG
(CHEMBL4207617)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(Cl)cc2c1-c1ccc(cc1)C1(CC1)C#N
Show InChI InChI=1S/C25H23ClN4O3S/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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n/an/an/an/a 2.00E+3n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature after 1 hr by CETSA


J Med Chem 61: 4883-4903 (2018)

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


(Homo sapiens (Human))
BDBM50456236
PNG
(CHEMBL4214533)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(Cl)cc2c1N1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C27H28ClN5O3S/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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n/an/an/an/a 2.00E+3n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature after 1 hr by CETSA


J Med Chem 61: 4883-4903 (2018)

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


(Homo sapiens (Human))
BDBM50456236
PNG
(CHEMBL4214533)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(Cl)cc2c1N1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C27H28ClN5O3S/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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n/an/an/an/a 2.04E+3n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature at 70 degC after 1 hr by CETSA


J Med Chem 61: 4883-4903 (2018)

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


(Homo sapiens (Human))
BDBM50456248
PNG
(CHEMBL4212457)
Show SMILES CCC(C)C1N=C2N(C1=O)C(SC(CC)C(=O)Nc1ccccc1C)=Nc1ccccc21
Show InChI InChI=1S/C25H28N4O2S/c1-5-15(3)21-24(31)29-22(28-21)17-12-8-10-14-19(17)27-25(29)32-20(6-2)23(30)26-18-13-9-7-11-16(18)4/h7-15,20-21H,5-6H2,1-4H3,(H,26,30)
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n/an/an/an/a 2.22E+3n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of 100 nM paclitaxel-mediated cytotoxicity after 4 days by CellTiter-Glo assay


J Med Chem 61: 4883-4903 (2018)

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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n/an/an/an/a 2.72E+3n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of 100 nM paclitaxel-mediated cytotoxicity after 4 days by CellTiter-Glo assay


J Med Chem 61: 4883-4903 (2018)

More data for this
Ligand-Target Pair
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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n/an/an/an/a 3.04E+3n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of 100 nM paclitaxel-mediated cytotoxicity after 4 days by CellTiter-Glo assay


J Med Chem 61: 4883-4903 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456232
PNG
(CHEMBL4207617)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(Cl)cc2c1-c1ccc(cc1)C1(CC1)C#N
Show InChI InChI=1S/C25H23ClN4O3S/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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n/an/an/an/a 3.15E+3n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature at 70 degC after 1 hr by CETSA


J Med Chem 61: 4883-4903 (2018)

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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n/an/an/an/a 3.40E+3n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature at 70 degC after 1 hr by CETSA


J Med Chem 61: 4883-4903 (2018)

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


(Homo sapiens (Human))
BDBM50456248
PNG
(CHEMBL4212457)
Show SMILES CCC(C)C1N=C2N(C1=O)C(SC(CC)C(=O)Nc1ccccc1C)=Nc1ccccc21
Show InChI InChI=1S/C25H28N4O2S/c1-5-15(3)21-24(31)29-22(28-21)17-12-8-10-14-19(17)27-25(29)32-20(6-2)23(30)26-18-13-9-7-11-16(18)4/h7-15,20-21H,5-6H2,1-4H3,(H,26,30)
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n/an/an/an/a>5.00E+3n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature after 1 hr by CETSA


J Med Chem 61: 4883-4903 (2018)

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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n/an/an/an/a 5.59E+3n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature at 70 degC after 1 hr by CETSA


J Med Chem 61: 4883-4903 (2018)

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


(Homo sapiens (Human))
BDBM50456226
PNG
(CHEMBL4215649)
Show SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)C2CC2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C21H32N6O3/c1-14(2)7-8-27-16(22-18-17(27)20(29)24(4)21(30)23(18)3)13-25-9-11-26(12-10-25)19(28)15-5-6-15/h14-15H,5-13H2,1-4H3
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n/an/an/an/a 7.79E+3n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of 100 nM paclitaxel-mediated cytotoxicity after 4 days by CellTiter-Glo assay


J Med Chem 61: 4883-4903 (2018)

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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n/an/an/an/a 1.12E+4n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of 100 nM paclitaxel-mediated cytotoxicity after 4 days by CellTiter-Glo assay


J Med Chem 61: 4883-4903 (2018)

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


(Homo sapiens (Human))
BDBM50456248
PNG
(CHEMBL4212457)
Show SMILES CCC(C)C1N=C2N(C1=O)C(SC(CC)C(=O)Nc1ccccc1C)=Nc1ccccc21
Show InChI InChI=1S/C25H28N4O2S/c1-5-15(3)21-24(31)29-22(28-21)17-12-8-10-14-19(17)27-25(29)32-20(6-2)23(30)26-18-13-9-7-11-16(18)4/h7-15,20-21H,5-6H2,1-4H3,(H,26,30)
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n/an/an/an/a>5.00E+4n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature at 70 degC after 1 hr by CETSA


J Med Chem 61: 4883-4903 (2018)

More data for this
Ligand-Target Pair