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SMILES: CN1CCC(CC1)c1nn(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2ccccc12

InChI Key: InChIKey=IEQUBFCUKWRWSN-UHFFFAOYSA-N

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 4 hits for monomerid = 50431365   
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
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50431365
PNG
(CHEMBL2347999)
Show SMILES CN1CCC(CC1)c1nn(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2ccccc12
Show InChI InChI=1S/C24H29N7O2/c1-24(2,14-32)28-23(33)17-12-25-22-21(17)27-19(13-26-22)31-18-7-5-4-6-16(18)20(29-31)15-8-10-30(3)11-9-15/h4-7,12-13,15,32H,8-11,14H2,1-3H3,(H,25,26)(H,28,33)
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UniProtKB/SwissProt

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n/an/a 1.20E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431365
PNG
(CHEMBL2347999)
Show SMILES CN1CCC(CC1)c1nn(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2ccccc12
Show InChI InChI=1S/C24H29N7O2/c1-24(2,14-32)28-23(33)17-12-25-22-21(17)27-19(13-26-22)31-18-7-5-4-6-16(18)20(29-31)15-8-10-30(3)11-9-15/h4-7,12-13,15,32H,8-11,14H2,1-3H3,(H,25,26)(H,28,33)
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n/an/a 54n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of SYK in human whole blood

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431365
PNG
(CHEMBL2347999)
Show SMILES CN1CCC(CC1)c1nn(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2ccccc12
Show InChI InChI=1S/C24H29N7O2/c1-24(2,14-32)28-23(33)17-12-25-22-21(17)27-19(13-26-22)31-18-7-5-4-6-16(18)20(29-31)15-8-10-30(3)11-9-15/h4-7,12-13,15,32H,8-11,14H2,1-3H3,(H,25,26)(H,28,33)
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n/an/a 19n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50431365
PNG
(CHEMBL2347999)
Show SMILES CN1CCC(CC1)c1nn(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2ccccc12
Show InChI InChI=1S/C24H29N7O2/c1-24(2,14-32)28-23(33)17-12-25-22-21(17)27-19(13-26-22)31-18-7-5-4-6-16(18)20(29-31)15-8-10-30(3)11-9-15/h4-7,12-13,15,32H,8-11,14H2,1-3H3,(H,25,26)(H,28,33)
PDB
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair