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Compile Data Set for Download or QSAR

Found 4 hits of ic50 for monomerid = 30972   
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))
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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n/an/a 800n/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))
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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n/an/a 800n/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))
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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n/an/a 800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ALDH1A1 (unknown origin) assessed as inhibition of propionaldehyde oxidation


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))
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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n/an/a 1.21E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal Met/His6-tagged recombinant human ALDH1A1 (Ser2-Ser501 residues) expressed in Escherichia coli cells using propionaldehyde a...


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)