BDBM50456326 CHEMBL4205051

SMILES: CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2cc(F)c(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1

InChI Key: InChIKey=WVBFNOCVWNRPMS-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 = 50456326   

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))	BDBM50456326 (CHEMBL4205051) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2cc(F)c(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1 Show InChI InChI=1S/C27H27F2N5O3S/c1-38(36,37)34-13-11-33(12-14-34)26(35)21-17-31-24-16-23(29)22(28)15-20(24)25(21)32-9-7-27(18-30,8-10-32)19-5-3-2-4-6-19/h2-6,15-17H,7-14H2,1H3	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	22	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
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50456326 (CHEMBL4205051) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2cc(F)c(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1 Show InChI InChI=1S/C27H27F2N5O3S/c1-38(36,37)34-13-11-33(12-14-34)26(35)21-17-31-24-16-23(29)22(28)15-20(24)25(21)32-9-7-27(18-30,8-10-32)19-5-3-2-4-6-19/h2-6,15-17H,7-14H2,1H3	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	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