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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Hexokinase-2' and Ligand = 'BDBM50512399'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Hexokinase-2


(Homo sapiens (Human))		BDBM50512399
PNG
(CHEMBL4440743)
Show SMILES [H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](OC(=O)CN)[C@@]2(C)NC=O |r,t:9|
Show InChI InChI=1S/C22H30N2O5/c1-14-4-7-17-21(2,16(14)6-5-15-9-11-28-20(15)27)10-8-18(29-19(26)12-23)22(17,3)24-13-25/h5-6,9,13,16-18H,1,4,7-8,10-12,23H2,2-3H3,(H,24,25)/b6-5+/t16-,17+,18-,21+,22+/m1/s1
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HK2 expressed in Escherichia coli BL21(DE3) using glucose as substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 173: 282-293 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.022
BindingDB Entry DOI: 10.7270/Q2Z322ZG
More data for this
Ligand-Target Pair