BDBM50241200 CHEMBL4085228

SMILES: OCCN1CCN(CC1)c1cc(c(C#N)c(n1)N1CCCC(CO)C1)C(F)(F)F

InChI Key: InChIKey=XNJVLRJGPUMHDH-UHFFFAOYSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50241200   

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
Ketohexokinase (KHK) Isoform C (Homo sapiens (Human))	BDBM50241200 (CHEMBL4085228) Show SMILES OCCN1CCN(CC1)c1cc(c(C#N)c(n1)N1CCCC(CO)C1)C(F)(F)F Show InChI InChI=1S/C19H26F3N5O2/c20-19(21,22)16-10-17(26-6-4-25(5-7-26)8-9-28)24-18(15(16)11-23)27-3-1-2-14(12-27)13-29/h10,14,28-29H,1-9,12-13H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.68E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins f...				J Med Chem 60: 7835-7849 (2017) Article DOI: 10.1021/acs.jmedchem.7b00947 BindingDB Entry DOI: 10.7270/Q2H997CM
					More data for this Ligand-Target Pair