BDBM30972 8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-dimethyl-xanthine::8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione::8-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione::8-[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione::MLS000101916::SMR000016478::cid_4894361
SMILES: CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12
InChI Key: InChIKey=AGUUKKXWABRVBZ-UHFFFAOYSA-N
Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human)) | BDBM30972 (8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 720 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) | ||||||||||||
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human)) | BDBM30972 (8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) | ||||||||||||
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human)) | BDBM30972 (8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB 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) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
5-hydroxytryptamine receptor 1A (Homo sapiens (Human)) | BDBM30972 (8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PCBioAssay | n/a | n/a | n/a | n/a | 9.90E+4 | n/a | n/a | 7.4 | 23 |
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay | Assay Description A cell line containing the human 5-HT1a receptor, the promiscuous G-alpha-15 protein (Ga15) as well as the beta-lactamase (BLA) reporter-gene under c... | PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q21N7ZG0 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human)) | BDBM30972 (8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL 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) |