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SMILES: CCN(C1CN(N=C1c1ccc(Br)cc1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO

InChI Key: InChIKey=GRAVKSCEGCJYNY-UHFFFAOYSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50180976   
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
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))		BDBM50180976
PNG
(CHEMBL3819310)
Show SMILES CCN(C1CN(N=C1c1ccc(Br)cc1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |c:6|
Show InChI InChI=1S/C22H21BrF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-6-8-15(23)9-7-14)22(27-13-26)28-16-4-3-5-17(10-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28)
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n/an/a 1.10E+3n/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using H4 as substrate after 2hrs in presence 3H-SAM of by scintillation proximity assay

J Med Chem 59: 4578-600 (2016)


BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair