BDBM50456258 CHEMBL4205805
SMILES: CC(=O)C1(CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O)c1ccccc1
InChI Key: InChIKey=QKLGTXPKMMTLTA-UHFFFAOYSA-N
Data: 2 IC50
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)) | BDBM50456258 (CHEMBL4205805) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/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 | |||||||||||||
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human)) | BDBM50456258 (CHEMBL4205805) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 106 | n/a | n/a | n/a | n/a | n/a | n/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 |