BDBM50456262 CHEMBL4207423

SMILES: CC(C)(C)c1ccc(cc1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O

InChI Key: InChIKey=ROWBIGRSLCNQEI-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 = 50456262   

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))	BDBM50456262 (CHEMBL4207423) Show SMILES CC(C)(C)c1ccc(cc1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C25H28FN3O3S/c1-25(2,3)18-7-5-17(6-8-18)23-20-15-19(26)9-10-22(20)27-16-21(23)24(30)28-11-13-29(14-12-28)33(4,31)32/h5-10,15-16H,11-14H2,1-4H3	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	12	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))	BDBM50456262 (CHEMBL4207423) Show SMILES CC(C)(C)c1ccc(cc1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C25H28FN3O3S/c1-25(2,3)18-7-5-17(6-8-18)23-20-15-19(26)9-10-22(20)27-16-21(23)24(30)28-11-13-29(14-12-28)33(4,31)32/h5-10,15-16H,11-14H2,1-4H3	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	62	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