BDBM50459589 CHEMBL4205844

SMILES: Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1Cl)c2=O

InChI Key: InChIKey=DJFOUQFRAAFZEP-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50459589   

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 family 1 member A3 (Homo sapiens (Human))	BDBM50459589 (CHEMBL4205844) Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1Cl)c2=O |(9.29,-39,;9.77,-37.54,;8.86,-36.29,;9.77,-35.05,;11.23,-35.52,;11.23,-37.06,;12.56,-37.82,;13.89,-37.06,;15.22,-37.83,;16.56,-37.07,;17.89,-37.84,;17.88,-39.37,;19.21,-40.15,;20.55,-39.38,;20.55,-37.83,;21.88,-37.06,;19.21,-37.07,;13.89,-35.52,;15.22,-34.76,;16.55,-35.54,;17.89,-34.77,;17.89,-33.23,;16.55,-32.46,;15.22,-33.23,;13.89,-32.46,;12.56,-34.74,;12.56,-33.2,)| Show InChI InChI=1S/C19H14ClFN4OS/c1-24-17-14(10-22-24)18(26)25(16-8-3-2-7-15(16)20)19(23-17)27-11-12-5-4-6-13(21)9-12/h2-10H,11H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	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 ALDH1A3 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
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459589 (CHEMBL4205844) Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1Cl)c2=O |(9.29,-39,;9.77,-37.54,;8.86,-36.29,;9.77,-35.05,;11.23,-35.52,;11.23,-37.06,;12.56,-37.82,;13.89,-37.06,;15.22,-37.83,;16.56,-37.07,;17.89,-37.84,;17.88,-39.37,;19.21,-40.15,;20.55,-39.38,;20.55,-37.83,;21.88,-37.06,;19.21,-37.07,;13.89,-35.52,;15.22,-34.76,;16.55,-35.54,;17.89,-34.77,;17.89,-33.23,;16.55,-32.46,;15.22,-33.23,;13.89,-32.46,;12.56,-34.74,;12.56,-33.2,)| Show InChI InChI=1S/C19H14ClFN4OS/c1-24-17-14(10-22-24)18(26)25(16-8-3-2-7-15(16)20)19(23-17)27-11-12-5-4-6-13(21)9-12/h2-10H,11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	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