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BDBM50245853 CHEMBL502156::N3-(2,6-dimethylphenyl)-N6-(3-fluoro-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1-(3-methoxy-3-methylbutyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine

SMILES: COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc12

InChI Key: InChIKey=CLLDBMRRUZYRLR-UHFFFAOYSA-N

Data: 7 KI  1 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 8 hits for monomerid = 50245853   
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 kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50245853
PNG
(CHEMBL502156 | N3-(2,6-dimethylphenyl)-N6-(3-fluor...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc12
Show InChI InChI=1S/C31H40FN7O2/c1-21-9-8-10-22(2)27(21)35-28-24-20-33-30(36-29(24)39(37-28)16-13-31(3,4)40-5)34-23-11-12-26(25(32)19-23)41-18-17-38-14-6-7-15-38/h8-12,19-20H,6-7,13-18H2,1-5H3,(H,35,37)(H,33,34,36)
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3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) (unknown origin) expressed in SF9 cells


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50245853
PNG
(CHEMBL502156 | N3-(2,6-dimethylphenyl)-N6-(3-fluor...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc12
Show InChI InChI=1S/C31H40FN7O2/c1-21-9-8-10-22(2)27(21)35-28-24-20-33-30(36-29(24)39(37-28)16-13-31(3,4)40-5)34-23-11-12-26(25(32)19-23)41-18-17-38-14-6-7-15-38/h8-12,19-20H,6-7,13-18H2,1-5H3,(H,35,37)(H,33,34,36)
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11n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50245853
PNG
(CHEMBL502156 | N3-(2,6-dimethylphenyl)-N6-(3-fluor...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc12
Show InChI InChI=1S/C31H40FN7O2/c1-21-9-8-10-22(2)27(21)35-28-24-20-33-30(36-29(24)39(37-28)16-13-31(3,4)40-5)34-23-11-12-26(25(32)19-23)41-18-17-38-14-6-7-15-38/h8-12,19-20H,6-7,13-18H2,1-5H3,(H,35,37)(H,33,34,36)
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20n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of flag-tagged ACK1 (unknown origin) autophosphorylation expressed in human 293 cells


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245853
PNG
(CHEMBL502156 | N3-(2,6-dimethylphenyl)-N6-(3-fluor...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc12
Show InChI InChI=1S/C31H40FN7O2/c1-21-9-8-10-22(2)27(21)35-28-24-20-33-30(36-29(24)39(37-28)16-13-31(3,4)40-5)34-23-11-12-26(25(32)19-23)41-18-17-38-14-6-7-15-38/h8-12,19-20H,6-7,13-18H2,1-5H3,(H,35,37)(H,33,34,36)
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125n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50245853
PNG
(CHEMBL502156 | N3-(2,6-dimethylphenyl)-N6-(3-fluor...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc12
Show InChI InChI=1S/C31H40FN7O2/c1-21-9-8-10-22(2)27(21)35-28-24-20-33-30(36-29(24)39(37-28)16-13-31(3,4)40-5)34-23-11-12-26(25(32)19-23)41-18-17-38-14-6-7-15-38/h8-12,19-20H,6-7,13-18H2,1-5H3,(H,35,37)(H,33,34,36)
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>2.50E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Tie2 (unknown origin)


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50245853
PNG
(CHEMBL502156 | N3-(2,6-dimethylphenyl)-N6-(3-fluor...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc12
Show InChI InChI=1S/C31H40FN7O2/c1-21-9-8-10-22(2)27(21)35-28-24-20-33-30(36-29(24)39(37-28)16-13-31(3,4)40-5)34-23-11-12-26(25(32)19-23)41-18-17-38-14-6-7-15-38/h8-12,19-20H,6-7,13-18H2,1-5H3,(H,35,37)(H,33,34,36)
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>1.25E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR (unknown origin)


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50245853
PNG
(CHEMBL502156 | N3-(2,6-dimethylphenyl)-N6-(3-fluor...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc12
Show InChI InChI=1S/C31H40FN7O2/c1-21-9-8-10-22(2)27(21)35-28-24-20-33-30(36-29(24)39(37-28)16-13-31(3,4)40-5)34-23-11-12-26(25(32)19-23)41-18-17-38-14-6-7-15-38/h8-12,19-20H,6-7,13-18H2,1-5H3,(H,35,37)(H,33,34,36)
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>1.25E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Jak3 (unknown origin)


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50245853
PNG
(CHEMBL502156 | N3-(2,6-dimethylphenyl)-N6-(3-fluor...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc12
Show InChI InChI=1S/C31H40FN7O2/c1-21-9-8-10-22(2)27(21)35-28-24-20-33-30(36-29(24)39(37-28)16-13-31(3,4)40-5)34-23-11-12-26(25(32)19-23)41-18-17-38-14-6-7-15-38/h8-12,19-20H,6-7,13-18H2,1-5H3,(H,35,37)(H,33,34,36)
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n/an/a 20n/an/an/an/an/an/a



OSI Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of ACK1 (unknown origin) by cellular mechanistic assay


Bioorg Med Chem Lett 23: 979-84 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.042
BindingDB Entry DOI: 10.7270/Q2348MQT
More data for this
Ligand-Target Pair