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BDBM50239673 CHEMBL4066357

SMILES: CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)C(F)(F)F)-c1cccc(c1)C(O)=O

InChI Key: InChIKey=RNZDFNVWBXUQEE-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50239673   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
SHMT


(Plasmodium falciparum)		BDBM50239673
PNG
(CHEMBL4066357)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)C(F)(F)F)-c1cccc(c1)C(O)=O |c:13|
Show InChI InChI=1S/C25H21F3N4O3/c1-12(2)24(19(11-29)21(30)35-22-20(24)13(3)31-32-22)17-8-16(9-18(10-17)25(26,27)28)14-5-4-6-15(7-14)23(33)34/h4-10,12H,30H2,1-3H3,(H,31,32)(H,33,34)
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n/an/a 189n/an/an/an/an/an/a



Laboratorium f�r Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase

J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
BindingDB Entry DOI: 10.7270/Q2959KPJ
More data for this
Ligand-Target Pair