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Compile Data Set for Download or QSAR

Found 6 hits of ic50 for monomerid = 50076741   
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 1A1


(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/a 20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A (unknown origin)


Eur J Med Chem 187: (2020)


Article DOI: 10.1016/j.ejmech.2019.111923
BindingDB Entry DOI: 10.7270/Q22F7RZ1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1


(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/a 4.60E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


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


(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/a 4.60E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116352
BindingDB Entry DOI: 10.7270/Q2F47SX9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1


(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/a 4.60E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112940
BindingDB Entry DOI: 10.7270/Q26Q229B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1


(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/a 6.89E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...


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
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1


(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/a>5.70E+4n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay


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
3D
3D Structure (crystal)