BDBM50456225 CHEMBL4202477

SMILES: CC1(C)CCC(=CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1

InChI Key: InChIKey=RTDHTQYSRGBIEK-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 = 50456225   

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))	BDBM50456225 (CHEMBL4202477) Show SMILES CC1(C)CCC(=CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1 |c:5| Show InChI InChI=1S/C26H30FN3O2/c1-26(2)9-7-17(8-10-26)23-20-15-19(27)5-6-22(20)28-16-21(23)25(32)30-13-11-29(12-14-30)24(31)18-3-4-18/h5-7,15-16,18H,3-4,8-14H2,1-2H3	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	13	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))	BDBM50456225 (CHEMBL4202477) Show SMILES CC1(C)CCC(=CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1 |c:5| Show InChI InChI=1S/C26H30FN3O2/c1-26(2)9-7-17(8-10-26)23-20-15-19(27)5-6-22(20)28-16-21(23)25(32)30-13-11-29(12-14-30)24(31)18-3-4-18/h5-7,15-16,18H,3-4,8-14H2,1-2H3	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	112	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