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BDBM291522 1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)prop-2-en-1-one ::US9580449, Example A250::US9580449, Example A39

SMILES: Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1

InChI Key: InChIKey=QUIWHXQETADMGN-UHFFFAOYSA-N

Data: 5 IC50

PDB links: 1 PDB ID matches this monomer.

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 5 hits for monomerid = 291522   
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 BTK


(Homo sapiens (Human))
BDBM291522
PNG
(1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
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US Patent
n/an/a<1.00E+3n/an/an/an/a7.527



Merck Patent GmbH

US Patent


Assay Description
The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compou...


US Patent US9580449 (2017)


BindingDB Entry DOI: 10.7270/Q28K7C4Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM291522
PNG
(1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
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n/an/a<100n/an/an/an/a7.527



Merck Patent GmbH

US Patent


Assay Description
The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compou...


US Patent US9580449 (2017)


BindingDB Entry DOI: 10.7270/Q28K7C4Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM291522
PNG
(1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
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n/an/a 38n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytoplasmic GST-tagged ERBB4 expressed in baculovirus by Z'-LYTE assay


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TEC


(Homo sapiens (Human))
BDBM291522
PNG
(1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
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n/an/a 38n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytoplasmic full length His-tagged TEC expressed in baculovirus by Z'-LYTE assay


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM291522
PNG
(1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
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n/an/a 38n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of cytoplasmic recombinant human full length His-tagged BMX expressed in baculovirus by Z'-LYTE assay


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair