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Compile Data Set for Download or QSAR

Found 14 hits of ic50 for monomerid = 50112347   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50112347
PNG
(CHEMBL3609327 | FRAX597)
Show SMILES CCn1c2nc(Nc3ccc(cc3)N3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncs2)c1=O
Show InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
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n/an/a 2.80n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 1 [249-545,K299R]


(Homo sapiens (Human))
BDBM50112347
PNG
(CHEMBL3609327 | FRAX597)
Show SMILES CCn1c2nc(Nc3ccc(cc3)N3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncs2)c1=O
Show InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
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n/an/a 7.70n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
IC50 values were determined using a 10 concentration point, non-radioactive, functional assay that employs a fluorescence-based, coupled enzyme forma...


J Biol Chem 288: 29105-14 (2013)


Article DOI: 10.1074/jbc.M113.510933
BindingDB Entry DOI: 10.7270/Q2B27T4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50112347
PNG
(CHEMBL3609327 | FRAX597)
Show SMILES CCn1c2nc(Nc3ccc(cc3)N3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncs2)c1=O
Show InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
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n/an/a 7.70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PAK1 by Z'-LYTE assay


ACS Med Chem Lett 6: 776-81 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00102
BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 2


(Homo sapiens (Human))
BDBM50112347
PNG
(CHEMBL3609327 | FRAX597)
Show SMILES CCn1c2nc(Nc3ccc(cc3)N3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncs2)c1=O
Show InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
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n/an/a 12.8n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
IC50 values were determined using a 10 concentration point, non-radioactive, functional assay that employs a fluorescence-based, coupled enzyme forma...


J Biol Chem 288: 29105-14 (2013)


Article DOI: 10.1074/jbc.M113.510933
BindingDB Entry DOI: 10.7270/Q2B27T4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 2


(Homo sapiens (Human))
BDBM50112347
PNG
(CHEMBL3609327 | FRAX597)
Show SMILES CCn1c2nc(Nc3ccc(cc3)N3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncs2)c1=O
Show InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
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n/an/a 13n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PAK2 by Z'-LYTE assay


ACS Med Chem Lett 6: 776-81 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00102
BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50112347
PNG
(CHEMBL3609327 | FRAX597)
Show SMILES CCn1c2nc(Nc3ccc(cc3)N3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncs2)c1=O
Show InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112220
BindingDB Entry DOI: 10.7270/Q20C50JG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 3


(Homo sapiens (Human))
BDBM50112347
PNG
(CHEMBL3609327 | FRAX597)
Show SMILES CCn1c2nc(Nc3ccc(cc3)N3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncs2)c1=O
Show InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
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n/an/a 19n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PAK3 by Z'-LYTE assay


ACS Med Chem Lett 6: 776-81 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00102
BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 2


(Homo sapiens (Human))
BDBM50112347
PNG
(CHEMBL3609327 | FRAX597)
Show SMILES CCn1c2nc(Nc3ccc(cc3)N3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncs2)c1=O
Show InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
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n/an/a 19n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PAK2 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112220
BindingDB Entry DOI: 10.7270/Q20C50JG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 3


(Homo sapiens (Human))
BDBM50112347
PNG
(CHEMBL3609327 | FRAX597)
Show SMILES CCn1c2nc(Nc3ccc(cc3)N3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncs2)c1=O
Show InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
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n/an/a 19.3n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
IC50 values were determined using a 10 concentration point, non-radioactive, functional assay that employs a fluorescence-based, coupled enzyme forma...


J Biol Chem 288: 29105-14 (2013)


Article DOI: 10.1074/jbc.M113.510933
BindingDB Entry DOI: 10.7270/Q2B27T4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 3


(Homo sapiens (Human))
BDBM50112347
PNG
(CHEMBL3609327 | FRAX597)
Show SMILES CCn1c2nc(Nc3ccc(cc3)N3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncs2)c1=O
Show InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
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n/an/a 23n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PAK3 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112220
BindingDB Entry DOI: 10.7270/Q20C50JG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50112347
PNG
(CHEMBL3609327 | FRAX597)
Show SMILES CCn1c2nc(Nc3ccc(cc3)N3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncs2)c1=O
Show InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
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n/an/a 23n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PAK1 (unknown origin)


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127355
BindingDB Entry DOI: 10.7270/Q2PC363K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50112347
PNG
(CHEMBL3609327 | FRAX597)
Show SMILES CCn1c2nc(Nc3ccc(cc3)N3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncs2)c1=O
Show InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
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n/an/a 88n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 phosphorylation in human MCF10A cells


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50112347
PNG
(CHEMBL3609327 | FRAX597)
Show SMILES CCn1c2nc(Nc3ccc(cc3)N3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncs2)c1=O
Show InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
IC50 values were determined using a 10 concentration point, non-radioactive, functional assay that employs a fluorescence-based, coupled enzyme forma...


J Biol Chem 288: 29105-14 (2013)


Article DOI: 10.1074/jbc.M113.510933
BindingDB Entry DOI: 10.7270/Q2B27T4S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50112347
PNG
(CHEMBL3609327 | FRAX597)
Show SMILES CCn1c2nc(Nc3ccc(cc3)N3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncs2)c1=O
Show InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PAK4 by Z'-LYTE assay


ACS Med Chem Lett 6: 776-81 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00102
BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair