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BDBM50175198 CHEMBL198239::N-(4-(4-amino-1-(1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide

SMILES: COc1cc(ccc1NC(=O)c1ccc(cc1F)C(F)(F)F)-c1nn(C2CCN(CC2)C2CCOCC2)c2ncnc(N)c12

InChI Key: InChIKey=GEQAHGXLBPYTMU-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50175198   
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
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50175198
PNG
(CHEMBL198239 | N-(4-(4-amino-1-(1-(tetrahydro-2H-p...)
Show SMILES COc1cc(ccc1NC(=O)c1ccc(cc1F)C(F)(F)F)-c1nn(C2CCN(CC2)C2CCOCC2)c2ncnc(N)c12
Show InChI InChI=1S/C30H31F4N7O3/c1-43-24-14-17(2-5-23(24)38-29(42)21-4-3-18(15-22(21)31)30(32,33)34)26-25-27(35)36-16-37-28(25)41(39-26)20-6-10-40(11-7-20)19-8-12-44-13-9-19/h2-5,14-16,19-20H,6-13H2,1H3,(H,38,42)(H2,35,36,37)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 102n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against lck


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50175198
PNG
(CHEMBL198239 | N-(4-(4-amino-1-(1-(tetrahydro-2H-p...)
Show SMILES COc1cc(ccc1NC(=O)c1ccc(cc1F)C(F)(F)F)-c1nn(C2CCN(CC2)C2CCOCC2)c2ncnc(N)c12
Show InChI InChI=1S/C30H31F4N7O3/c1-43-24-14-17(2-5-23(24)38-29(42)21-4-3-18(15-22(21)31)30(32,33)34)26-25-27(35)36-16-37-28(25)41(39-26)20-6-10-40(11-7-20)19-8-12-44-13-9-19/h2-5,14-16,19-20H,6-13H2,1H3,(H,38,42)(H2,35,36,37)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against fyn


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50175198
PNG
(CHEMBL198239 | N-(4-(4-amino-1-(1-(tetrahydro-2H-p...)
Show SMILES COc1cc(ccc1NC(=O)c1ccc(cc1F)C(F)(F)F)-c1nn(C2CCN(CC2)C2CCOCC2)c2ncnc(N)c12
Show InChI InChI=1S/C30H31F4N7O3/c1-43-24-14-17(2-5-23(24)38-29(42)21-4-3-18(15-22(21)31)30(32,33)34)26-25-27(35)36-16-37-28(25)41(39-26)20-6-10-40(11-7-20)19-8-12-44-13-9-19/h2-5,14-16,19-20H,6-13H2,1H3,(H,38,42)(H2,35,36,37)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair