BDBM50459592 CHEMBL4205957

SMILES: Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1F)c2=O

InChI Key: InChIKey=HALXOWBHVKRMEP-UHFFFAOYSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50459592   

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))	BDBM50459592 (CHEMBL4205957) Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1F)c2=O |(31.01,-41.64,;31.49,-40.17,;30.58,-38.93,;31.49,-37.68,;32.95,-38.16,;32.95,-39.7,;34.28,-40.46,;35.61,-39.7,;36.95,-40.47,;38.28,-39.7,;39.61,-40.47,;39.61,-42.01,;40.94,-42.78,;42.27,-42.01,;42.27,-40.47,;43.6,-39.69,;40.94,-39.7,;35.61,-38.16,;36.94,-37.4,;38.27,-38.17,;39.61,-37.41,;39.61,-35.87,;38.27,-35.09,;36.94,-35.86,;35.61,-35.09,;34.28,-37.38,;34.28,-35.84,)| Show InChI InChI=1S/C19H14F2N4OS/c1-24-17-14(10-22-24)18(26)25(16-8-3-2-7-15(16)21)19(23-17)27-11-12-5-4-6-13(20)9-12/h2-10H,11H2,1H3	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	110	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair