Found 4 hits of ic50 for monomerid = 30972 Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM30972
(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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM30972
(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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM30972
(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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM30972
(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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 1.21E+3 | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |