BDBM50169018 CHEMBL3804924

SMILES: OC[C@H]1OC(O)[C@H](NC(=O)C=C2CCC(CC2)C(F)(F)F)[C@@H](O)[C@@H]1O

InChI Key: InChIKey=QQPRUPZUZCUVJV-FZUIHZDBSA-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 = 50169018   

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
Hexokinase-2 (Homo sapiens (Human))	BDBM50169018 (CHEMBL3804924) Show SMILES OC[C@H]1OC(O)[C@H](NC(=O)C=C2CCC(CC2)C(F)(F)F)[C@@H](O)[C@@H]1O |r,wU:21.22,2.1,wD:6.6,23.25,(1.07,3.7,;0,3.08,;,1.54,;1.33,.77,;1.33,-.77,;2.4,-1.39,;,-1.54,;-0,-3.08,;-1.34,-3.85,;-2.4,-3.23,;-1.34,-5.39,;-2.68,-6.16,;-4.01,-5.39,;-5.34,-6.16,;-5.34,-7.7,;-4.01,-8.47,;-2.68,-7.7,;-6.68,-8.47,;-7.75,-7.86,;-6.68,-9.7,;-7.74,-9.09,;-1.33,-.77,;-2.4,-1.39,;-1.33,.77,;-2.4,1.39,)| Show InChI InChI=1S/C15H22F3NO6/c16-15(17,18)8-3-1-7(2-4-8)5-10(21)19-11-13(23)12(22)9(6-20)25-14(11)24/h5,8-9,11-14,20,22-24H,1-4,6H2,(H,19,21)/b7-5-/t8?,9-,11-,12-,13-,14?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase type I (Homo sapiens (Human))	BDBM50169018 (CHEMBL3804924) Show SMILES OC[C@H]1OC(O)[C@H](NC(=O)C=C2CCC(CC2)C(F)(F)F)[C@@H](O)[C@@H]1O |r,wU:21.22,2.1,wD:6.6,23.25,(1.07,3.7,;0,3.08,;,1.54,;1.33,.77,;1.33,-.77,;2.4,-1.39,;,-1.54,;-0,-3.08,;-1.34,-3.85,;-2.4,-3.23,;-1.34,-5.39,;-2.68,-6.16,;-4.01,-5.39,;-5.34,-6.16,;-5.34,-7.7,;-4.01,-8.47,;-2.68,-7.7,;-6.68,-8.47,;-7.75,-7.86,;-6.68,-9.7,;-7.74,-9.09,;-1.33,-.77,;-2.4,-1.39,;-1.33,.77,;-2.4,1.39,)| Show InChI InChI=1S/C15H22F3NO6/c16-15(17,18)8-3-1-7(2-4-8)5-10(21)19-11-13(23)12(22)9(6-20)25-14(11)24/h5,8-9,11-14,20,22-24H,1-4,6H2,(H,19,21)/b7-5-/t8?,9-,11-,12-,13-,14?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60E+5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair