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Compile Data Set for Download or QSAR

Found 502 hits with Last Name = 'aliagas' and Initial = 'i'   
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
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434787
PNG
(CHEMBL2386635 | US10487083, Example C | US10703751...)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:18.21,wD:15.17,1.1,(49.07,-5.95,;48.31,-7.29,;46.77,-7.3,;49.09,-8.62,;48.48,-10.02,;49.62,-11.04,;49.62,-12.58,;50.95,-13.35,;52.28,-12.58,;53.75,-13.05,;54.65,-11.81,;53.75,-10.56,;52.28,-11.04,;50.94,-10.26,;50.61,-8.77,;51.68,-7.66,;53.17,-8.05,;54.24,-6.95,;53.83,-5.47,;54.9,-4.37,;56.39,-4.75,;57.88,-5.12,;52.34,-5.09,;51.26,-6.19,)|
Show InChI InChI=1S/C18H21N5O/c1-11(24)18-22-15-10-21-17-14(7-9-20-17)16(15)23(18)13-4-2-12(3-5-13)6-8-19/h7,9-13,24H,2-6H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434786
PNG
(CHEMBL2386636)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1 |r,wU:18.21,wD:15.17,1.1,(64.55,-7.04,;63.79,-8.38,;62.25,-8.39,;64.57,-9.71,;63.96,-11.11,;65.11,-12.13,;65.11,-13.67,;66.43,-14.44,;67.77,-13.67,;69.24,-14.14,;70.14,-12.89,;69.23,-11.65,;67.77,-12.13,;66.42,-11.35,;66.1,-9.86,;67.17,-8.75,;68.66,-9.14,;69.73,-8.04,;69.32,-6.55,;70.39,-5.46,;71.88,-5.84,;72.96,-4.73,;74.03,-3.63,;67.82,-6.17,;66.74,-7.28,)|
Show InChI InChI=1S/C19H23N5O/c1-12(25)19-23-16-11-22-18-15(8-10-21-18)17(16)24(19)14-6-4-13(5-7-14)3-2-9-20/h8,10-14,25H,2-7H2,1H3,(H,21,22)/t12-,13-,14-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using Leu-Pro-Leu-Asp-Lys-Asp-Tyr-Tyr-Val-Val-Arg as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434793
PNG
(CHEMBL2386629)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)NCC(F)(F)F |r,wU:18.24,wD:15.17,1.1,(18.07,-50.72,;17.31,-52.06,;15.77,-52.07,;18.09,-53.39,;17.47,-54.79,;18.62,-55.81,;18.62,-57.35,;19.95,-58.12,;21.28,-57.35,;22.75,-57.82,;23.65,-56.58,;22.75,-55.33,;21.28,-55.81,;19.94,-55.03,;19.61,-53.54,;20.68,-52.43,;22.17,-52.82,;23.24,-51.72,;22.83,-50.23,;21.34,-49.85,;20.26,-50.96,;23.91,-49.13,;25.4,-49.52,;26.48,-48.41,;27.97,-48.8,;26.06,-46.93,;27.56,-47.31,)|
Show InChI InChI=1S/C18H22F3N5O/c1-10(27)17-25-14-8-23-16-13(6-7-22-16)15(14)26(17)12-4-2-11(3-5-12)24-9-18(19,20)21/h6-8,10-12,24,27H,2-5,9H2,1H3,(H,22,23)/t10-,11-,12-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434782
PNG
(CHEMBL2386640)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1 |r|
Show InChI InChI=1S/C16H20N4O/c1-10(21)16-19-13-9-18-15-12(7-8-17-15)14(13)20(16)11-5-3-2-4-6-11/h7-11,21H,2-6H2,1H3,(H,17,18)/t10-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434788
PNG
(CHEMBL2386634)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CC[C@@H](CC1)C#N |r,wD:15.17,1.1,18.24,(35.43,-6.61,;34.67,-7.94,;33.13,-7.96,;35.45,-9.27,;34.84,-10.67,;35.99,-11.69,;35.99,-13.23,;37.32,-14,;38.65,-13.23,;40.12,-13.7,;41.02,-12.46,;40.12,-11.21,;38.65,-11.69,;37.31,-10.92,;36.98,-9.42,;38.05,-8.32,;37.62,-6.84,;38.7,-5.74,;40.2,-6.12,;40.61,-7.6,;39.54,-8.7,;41.27,-5.02,;42.35,-3.92,)|
Show InChI InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12+/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50181451
PNG
(CHEMBL3818265)
Show SMILES CNc1ncc2cc(-c3ccc(cc3Cl)-n3cccc(C)c3=O)c(=O)n(CCC3(F)CN(C)C3)c2n1
Show InChI InChI=1S/C26H26ClFN6O2/c1-16-5-4-9-33(23(16)35)18-6-7-19(21(27)12-18)20-11-17-13-30-25(29-2)31-22(17)34(24(20)36)10-8-26(28)14-32(3)15-26/h4-7,9,11-13H,8,10,14-15H2,1-3H3,(H,29,30,31)
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0.950n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as ...


J Med Chem 59: 5520-41 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00638
BindingDB Entry DOI: 10.7270/Q23X88KT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434792
PNG
(CHEMBL2386630)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)NCC(F)F |r,wU:18.24,wD:15.17,1.1,(31.96,-51.04,;31.2,-52.38,;29.66,-52.39,;31.98,-53.71,;31.37,-55.11,;32.51,-56.12,;32.51,-57.66,;33.84,-58.43,;35.17,-57.66,;36.64,-58.14,;37.54,-56.89,;36.64,-55.64,;35.17,-56.12,;33.83,-55.35,;33.5,-53.85,;34.57,-52.75,;36.06,-53.13,;37.13,-52.04,;36.72,-50.55,;35.23,-50.17,;34.15,-51.28,;37.8,-49.45,;39.29,-49.83,;40.37,-48.73,;41.86,-49.11,;39.95,-47.25,)|
Show InChI InChI=1S/C18H23F2N5O/c1-10(26)18-24-14-8-23-17-13(6-7-21-17)16(14)25(18)12-4-2-11(3-5-12)22-9-15(19)20/h6-8,10-12,15,22,26H,2-5,9H2,1H3,(H,21,23)/t10-,11-,12-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434785
PNG
(CHEMBL2386637)
Show SMILES OCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
Show InChI InChI=1S/C15H18N4O/c20-9-13-18-12-8-17-15-11(6-7-16-15)14(12)19(13)10-4-2-1-3-5-10/h6-8,10,20H,1-5,9H2,(H,16,17)
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1.10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434790
PNG
(CHEMBL2386632)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](C1)NCC(F)(F)F |r|
Show InChI InChI=1S/C17H20F3N5O/c1-9(26)16-24-13-7-22-15-12(4-5-21-15)14(13)25(16)11-3-2-10(6-11)23-8-17(18,19)20/h4-5,7,9-11,23,26H,2-3,6,8H2,1H3,(H,21,22)/t9-,10+,11+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393756
PNG
(CHEMBL2159198)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
Show InChI InChI=1S/C15H18N4/c1-10-18-13-9-17-15-12(7-8-16-15)14(13)19(10)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,16,17)
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434777
PNG
(CHEMBL2386645)
Show SMILES OC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1 |r|
Show InChI InChI=1S/C16H20N4O2/c21-9-13(22)16-19-12-8-18-15-11(6-7-17-15)14(12)20(16)10-4-2-1-3-5-10/h6-8,10,13,21-22H,1-5,9H2,(H,17,18)/t13-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434779
PNG
(CHEMBL2386643)
Show SMILES CC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1 |r|
Show InChI InChI=1S/C17H22N4O/c1-2-14(22)17-20-13-10-19-16-12(8-9-18-16)15(13)21(17)11-6-4-3-5-7-11/h8-11,14,22H,2-7H2,1H3,(H,18,19)/t14-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434789
PNG
(CHEMBL2386633)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)C#N |r,wU:18.24,wD:15.17,1.1,(23.54,-6.55,;22.78,-7.89,;21.24,-7.9,;23.56,-9.22,;22.95,-10.62,;24.09,-11.64,;24.09,-13.18,;25.42,-13.95,;26.76,-13.18,;28.22,-13.65,;29.13,-12.4,;28.22,-11.16,;26.76,-11.64,;25.41,-10.86,;25.08,-9.37,;26.16,-8.26,;27.65,-8.65,;28.72,-7.55,;28.31,-6.06,;26.81,-5.68,;25.73,-6.79,;29.38,-4.97,;30.45,-3.87,)|
Show InChI InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50148928
PNG
(CHEMBL3770909)
Show SMILES CCNc1ncc2cc(-c3ccc(cc3Cl)-c3cncc(C)n3)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1 |r,wU:27.28,wD:30.32,(-6.42,1.38,;-5.35,.76,;-4.02,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;6.66,-1.54,;5.33,-.77,;5.33,.46,;7.99,-3.86,;9.33,-3.09,;10.66,-3.86,;10.66,-5.4,;9.32,-6.17,;9.32,-7.4,;7.99,-5.4,;2.66,.77,;3.73,1.38,;1.33,1.54,;1.33,3.08,;2.67,3.85,;2.68,5.39,;4.01,6.15,;5.34,5.38,;6.41,5.99,;5.34,3.84,;4,3.07,;,.77,;-1.33,1.54,)|
Show InChI InChI=1S/C27H30ClN7O/c1-3-31-27-32-13-19-10-22(21-9-6-18(11-23(21)28)24-14-30-12-16(2)33-24)26(36)35(25(19)34-27)15-17-4-7-20(29)8-5-17/h6,9-14,17,20H,3-5,7-8,15,29H2,1-2H3,(H,31,32,34)/t17-,20-
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1.90n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ...


ACS Med Chem Lett 6: 1241-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00398
BindingDB Entry DOI: 10.7270/Q2MP554V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50148920
PNG
(CHEMBL3769478)
Show SMILES CN[C@H]1CO[C@H](Cn2c3nc(NC)ncc3cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c2=O)OC1 |r,wU:2.1,wD:5.5,(6.68,-7.38,;6.68,-6.15,;5.34,-5.38,;4.01,-6.15,;2.68,-5.39,;2.67,-3.85,;1.33,-3.08,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-4.01,-1.54,;-4.01,-2.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;4,1.54,;5.33,.77,;6.66,1.53,;6.67,3.07,;5.33,3.85,;4,3.08,;2.93,3.7,;8,3.84,;9.34,3.07,;10.67,3.84,;10.67,5.38,;9.34,6.15,;9.34,7.39,;8,5.38,;2.66,-.77,;3.73,-1.38,;4,-3.07,;5.34,-3.84,)|
Show InChI InChI=1S/C26H27ClN6O3/c1-15-5-4-6-22(31-15)16-7-8-19(21(27)10-16)20-9-17-11-30-26(29-3)32-24(17)33(25(20)34)12-23-35-13-18(28-2)14-36-23/h4-11,18,23,28H,12-14H2,1-3H3,(H,29,30,32)/t18-,23-
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1.90n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ...


ACS Med Chem Lett 6: 1241-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00398
BindingDB Entry DOI: 10.7270/Q2MP554V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50097131
PNG
(CHEMBL3580667)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2N)c1nc(Nc2cc([nH]n2)C2CC2)c2sccc2n1 |r|
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2n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PAK4


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434791
PNG
(CHEMBL2385096)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C1)NCC(F)(F)F |r|
Show InChI InChI=1S/C17H20F3N5O/c1-9(26)16-24-13-7-22-15-12(4-5-21-15)14(13)25(16)11-3-2-10(6-11)23-8-17(18,19)20/h4-5,7,9-11,23,26H,2-3,6,8H2,1H3,(H,21,22)/t9-,10-,11+/m1/s1
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434798
PNG
(CHEMBL2386648)
Show SMILES CCN1CCC(n2c(nc3cnc4[nH]ccc4c23)[C@@H](C)O)C(F)(F)C1 |r|
Show InChI InChI=1S/C17H21F2N5O/c1-3-23-7-5-13(17(18,19)9-23)24-14-11-4-6-20-15(11)21-8-12(14)22-16(24)10(2)25/h4,6,8,10,13,25H,3,5,7,9H2,1-2H3,(H,20,21)/t10-,13?/m1/s1
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 2


(Homo sapiens (Human))
BDBM50181451
PNG
(CHEMBL3818265)
Show SMILES CNc1ncc2cc(-c3ccc(cc3Cl)-n3cccc(C)c3=O)c(=O)n(CCC3(F)CN(C)C3)c2n1
Show InChI InChI=1S/C26H26ClFN6O2/c1-16-5-4-9-33(23(16)35)18-6-7-19(21(27)12-18)20-11-17-13-30-25(29-2)31-22(17)34(24(20)36)10-8-26(28)14-32(3)15-26/h4-7,9,11-13H,8,10,14-15H2,1-3H3,(H,29,30,31)
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2n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK2 assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins fol...


J Med Chem 59: 5520-41 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00638
BindingDB Entry DOI: 10.7270/Q23X88KT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50148927
PNG
(CHEMBL3770588)
Show SMILES CCNc1ncc2cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1 |r,wU:27.28,wD:30.32,(-6.42,1.38,;-5.35,.76,;-4.02,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;6.66,-1.54,;5.33,-.77,;5.33,.46,;7.99,-3.86,;9.33,-3.09,;10.66,-3.86,;10.66,-5.4,;9.32,-6.17,;9.32,-7.4,;7.99,-5.4,;2.66,.77,;3.73,1.38,;1.33,1.54,;1.33,3.08,;2.67,3.85,;2.68,5.39,;4.01,6.15,;5.34,5.38,;6.41,5.99,;5.34,3.84,;4,3.07,;,.77,;-1.33,1.54,)|
Show InChI InChI=1S/C28H31ClN6O/c1-3-31-28-32-15-20-13-23(22-12-9-19(14-24(22)29)25-6-4-5-17(2)33-25)27(36)35(26(20)34-28)16-18-7-10-21(30)11-8-18/h4-6,9,12-15,18,21H,3,7-8,10-11,16,30H2,1-2H3,(H,31,32,34)/t18-,21-
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2.10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ...


ACS Med Chem Lett 6: 1241-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00398
BindingDB Entry DOI: 10.7270/Q2MP554V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434776
PNG
(CHEMBL2386646)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1 |r|
Show InChI InChI=1S/C17H20F3N5O/c1-10(26)16-23-13-8-22-15-12(2-5-21-15)14(13)25(16)11-3-6-24(7-4-11)9-17(18,19)20/h2,5,8,10-11,26H,3-4,6-7,9H2,1H3,(H,21,22)/t10-/m1/s1
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2.60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434795
PNG
(CHEMBL2386627)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1 |r|
Show InChI InChI=1S/C16H20N4O2/c1-9(21)16-19-13-8-18-15-12(5-6-17-15)14(13)20(16)10-3-2-4-11(22)7-10/h5-6,8-11,21-22H,2-4,7H2,1H3,(H,17,18)/t9-,10-,11-/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50181449
PNG
(CHEMBL3817856)
Show SMILES CNc1ncc2cc(-c3ccc(cc3Cl)-n3cccc(C)c3=O)c(=O)n(CC3CCNCC3(F)F)c2n1
Show InChI InChI=1S/C26H25ClF2N6O2/c1-15-4-3-9-34(23(15)36)18-5-6-19(21(27)11-18)20-10-16-12-32-25(30-2)33-22(16)35(24(20)37)13-17-7-8-31-14-26(17,28)29/h3-6,9-12,17,31H,7-8,13-14H2,1-2H3,(H,30,32,33)
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2.70n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as ...


J Med Chem 59: 5520-41 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00638
BindingDB Entry DOI: 10.7270/Q23X88KT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434797
PNG
(CHEMBL2386653)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1 |r|
Show InChI InChI=1S/C15H18N4O2/c1-9(20)15-18-12-7-17-14-11(4-5-16-14)13(12)19(15)10-3-2-6-21-8-10/h4-5,7,9-10,20H,2-3,6,8H2,1H3,(H,16,17)/t9-,10+/m1/s1
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2.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50096231
PNG
(CHEMBL3580975)
Show SMILES CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1
Show InChI InChI=1S/C30H50N4O6/c1-7-19(3)25-29(40)34-17-13-12-16-23(34)28(39)31-21(15-11-9-10-14-20(35)8-2)26(37)32-22(27(38)33-25)18-24(36)30(4,5)6/h19,21-23,25H,7-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)/t19?,21-,22-,23+,25-/m0/s1
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3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of Aurora A (unknown origin)


ACS Med Chem Lett 6: 711-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00151
BindingDB Entry DOI: 10.7270/Q24J0GWT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50182295
PNG
(CHEMBL3818046)
Show SMILES CNc1ncc2cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c(=O)n(CCCN)c2n1
Show InChI InChI=1S/C23H23ClN6O/c1-14-5-3-6-20(28-14)15-7-8-17(19(24)12-15)18-11-16-13-27-23(26-2)29-21(16)30(22(18)31)10-4-9-25/h3,5-8,11-13H,4,9-10,25H2,1-2H3,(H,26,27,29)
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3.30n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as ...


J Med Chem 59: 5520-41 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00638
BindingDB Entry DOI: 10.7270/Q23X88KT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434775
PNG
(CHEMBL2386647)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 |r|
Show InChI InChI=1S/C18H22N6O/c1-12(25)18-22-15-11-21-17-14(3-7-20-17)16(15)24(18)13-4-9-23(10-5-13)8-2-6-19/h3,7,11-13,25H,2,4-5,8-10H2,1H3,(H,20,21)/t12-/m1/s1
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3.40n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434784
PNG
(CHEMBL2386638)
Show SMILES OCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
Show InChI InChI=1S/C16H20N4O/c21-9-7-14-19-13-10-18-16-12(6-8-17-16)15(13)20(14)11-4-2-1-3-5-11/h6,8,10-11,21H,1-5,7,9H2,(H,17,18)
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3.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50182290
PNG
(CHEMBL3819356)
Show SMILES CNc1ncc2cc(-c3ccc(cc3Cl)-n3cccc(C)c3=O)c(=O)n(CCCN)c2n1
Show InChI InChI=1S/C23H23ClN6O2/c1-14-5-3-9-29(21(14)31)16-6-7-17(19(24)12-16)18-11-15-13-27-23(26-2)28-20(15)30(22(18)32)10-4-8-25/h3,5-7,9,11-13H,4,8,10,25H2,1-2H3,(H,26,27,28)
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3.5n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as ...


J Med Chem 59: 5520-41 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00638
BindingDB Entry DOI: 10.7270/Q23X88KT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50148921
PNG
(CHEMBL3770443)
Show SMILES CNc1ncc2cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1 |r,wU:26.27,wD:29.31,(-5.08,.92,;-4.02,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;6.66,-1.54,;5.33,-.77,;5.33,.46,;7.99,-3.86,;9.33,-3.09,;10.66,-3.86,;10.66,-5.4,;9.32,-6.17,;9.32,-7.4,;7.99,-5.4,;2.66,.77,;3.73,1.38,;1.33,1.54,;1.33,3.08,;2.67,3.85,;2.68,5.39,;4.01,6.15,;5.34,5.38,;6.41,5.99,;5.34,3.84,;4,3.07,;,.77,;-1.33,1.54,)|
Show InChI InChI=1S/C25H25ClN6O3/c1-14-4-3-5-21(30-14)15-6-7-18(20(26)9-15)19-8-16-10-29-25(28-2)31-23(16)32(24(19)33)11-22-34-12-17(27)13-35-22/h3-10,17,22H,11-13,27H2,1-2H3,(H,28,29,31)/t17-,22-
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3.70n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ...


ACS Med Chem Lett 6: 1241-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00398
BindingDB Entry DOI: 10.7270/Q2MP554V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50148921
PNG
(CHEMBL3770443)
Show SMILES CNc1ncc2cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1 |r,wU:26.27,wD:29.31,(-5.08,.92,;-4.02,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;6.66,-1.54,;5.33,-.77,;5.33,.46,;7.99,-3.86,;9.33,-3.09,;10.66,-3.86,;10.66,-5.4,;9.32,-6.17,;9.32,-7.4,;7.99,-5.4,;2.66,.77,;3.73,1.38,;1.33,1.54,;1.33,3.08,;2.67,3.85,;2.68,5.39,;4.01,6.15,;5.34,5.38,;6.41,5.99,;5.34,3.84,;4,3.07,;,.77,;-1.33,1.54,)|
Show InChI InChI=1S/C25H25ClN6O3/c1-14-4-3-5-21(30-14)15-6-7-18(20(26)9-15)19-8-16-10-29-25(28-2)31-23(16)32(24(19)33)11-22-34-12-17(27)13-35-22/h3-10,17,22H,11-13,27H2,1-2H3,(H,28,29,31)/t17-,22-
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3.70n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as ...


J Med Chem 59: 5520-41 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00638
BindingDB Entry DOI: 10.7270/Q23X88KT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50097144
PNG
(CHEMBL3580963)
Show SMILES N[C@H]1CC[C@@H](CNc2nccc(Nc3cc([nH]n3)C3CC3)n2)CC1 |r,wU:4.4,1.0,(-1.34,-9.7,;-1.34,-8.47,;-2.68,-7.7,;-2.68,-6.16,;-1.34,-5.39,;-1.34,-3.85,;-0,-3.08,;,-1.54,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-2.66,3.08,;-3.91,3.97,;-3.43,5.43,;-1.89,5.43,;-1.42,3.96,;-4.33,6.68,;-5.62,7.36,;-4.29,8.14,;-1.33,-.77,;-.01,-6.16,;-.01,-7.7,)|
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4n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK4 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation...


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50096231
PNG
(CHEMBL3580975)
Show SMILES CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1
Show InChI InChI=1S/C30H50N4O6/c1-7-19(3)25-29(40)34-17-13-12-16-23(34)28(39)31-21(15-11-9-10-14-20(35)8-2)26(37)32-22(27(38)33-25)18-24(36)30(4,5)6/h19,21-23,25H,7-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)/t19?,21-,22-,23+,25-/m0/s1
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4n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation...


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50185825
PNG
(CHEMBL3824224)
Show SMILES C[C@H](Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1nc2cc[nH]c2cc1F |r|
Show InChI InChI=1S/C19H19FN8/c1-10(18-12(20)8-15-13(24-18)4-6-21-15)23-19-22-7-5-16(26-19)25-17-9-14(27-28-17)11-2-3-11/h4-11,21H,2-3H2,1H3,(H3,22,23,25,26,27,28)/t10-/m0/s1
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4n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation o...


Bioorg Med Chem Lett 26: 3518-24 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.031
BindingDB Entry DOI: 10.7270/Q2KK9DQJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50148919
PNG
(CHEMBL3770363)
Show SMILES CNc1ncc2cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c(=O)n(CC3COC4(CNC4)OC3)c2n1
Show InChI InChI=1S/C27H27ClN6O3/c1-16-4-3-5-23(32-16)18-6-7-20(22(28)9-18)21-8-19-10-31-26(29-2)33-24(19)34(25(21)35)11-17-12-36-27(37-13-17)14-30-15-27/h3-10,17,30H,11-15H2,1-2H3,(H,29,31,33)
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4.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ...


ACS Med Chem Lett 6: 1241-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00398
BindingDB Entry DOI: 10.7270/Q2MP554V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50181450
PNG
(CHEMBL3818828)
Show SMILES CNc1ncc2cc(-c3ccc(cc3Cl)-n3cccc(C)c3=O)c(=O)n(CCOC3CN(C)C3)c2n1
Show InChI InChI=1S/C26H27ClN6O3/c1-16-5-4-8-32(24(16)34)18-6-7-20(22(27)12-18)21-11-17-13-29-26(28-2)30-23(17)33(25(21)35)9-10-36-19-14-31(3)15-19/h4-8,11-13,19H,9-10,14-15H2,1-3H3,(H,28,29,30)
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4.40n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as ...


J Med Chem 59: 5520-41 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00638
BindingDB Entry DOI: 10.7270/Q23X88KT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50182287
PNG
(CHEMBL3818592)
Show SMILES CNc1ncc2cc(-c3ccc(cc3Cl)-n3ccnc(C)c3=O)c(=O)n(CCCN)c2n1
Show InChI InChI=1S/C22H22ClN7O2/c1-13-20(31)29(9-7-26-13)15-4-5-16(18(23)11-15)17-10-14-12-27-22(25-2)28-19(14)30(21(17)32)8-3-6-24/h4-5,7,9-12H,3,6,8,24H2,1-2H3,(H,25,27,28)
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4.60n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as ...


J Med Chem 59: 5520-41 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00638
BindingDB Entry DOI: 10.7270/Q23X88KT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 2


(Homo sapiens (Human))
BDBM50182399
PNG
(CHEMBL3818479)
Show SMILES Cc1nccn(-c2ccc(c(Cl)c2)-c2cc3cnc(NC4COC4)nc3n(CC3CCNCC3(F)F)c2=O)c1=O
Show InChI InChI=1S/C27H26ClF2N7O3/c1-15-24(38)36(7-6-32-15)19-2-3-20(22(28)9-19)21-8-16-10-33-26(34-18-12-40-13-18)35-23(16)37(25(21)39)11-17-4-5-31-14-27(17,29)30/h2-3,6-10,17-18,31H,4-5,11-14H2,1H3,(H,33,34,35)
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4.60n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK2 assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins fol...


J Med Chem 59: 5520-41 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00638
BindingDB Entry DOI: 10.7270/Q23X88KT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434794
PNG
(CHEMBL2386628)
Show SMILES CO[C@H]1CC[C@@H](CC1)n1c(nc2cnc3[nH]ccc3c12)[C@@H](C)O |r,wU:2.1,wD:5.8,20.25,(12.38,-48.72,;10.89,-48.34,;9.81,-49.44,;10.22,-50.92,;9.15,-52.02,;7.66,-51.64,;7.23,-50.16,;8.32,-49.06,;6.59,-52.74,;5.07,-52.59,;4.45,-54,;5.6,-55.01,;5.6,-56.55,;6.93,-57.32,;8.26,-56.55,;9.73,-57.02,;10.63,-55.78,;9.73,-54.53,;8.26,-55.01,;6.92,-54.24,;4.29,-51.27,;5.05,-49.93,;2.75,-51.28,)|
Show InChI InChI=1S/C17H22N4O2/c1-10(22)17-20-14-9-19-16-13(7-8-18-16)15(14)21(17)11-3-5-12(23-2)6-4-11/h7-12,22H,3-6H2,1-2H3,(H,18,19)/t10-,11-,12-/m1/s1
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4.90n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50097128
PNG
(CHEMBL3580976)
Show SMILES CCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1
Show InChI InChI=1S/C20H21ClN8/c1-2-29(10-13-5-6-14-19(18(13)21)24-11-23-14)20-22-8-7-16(26-20)25-17-9-15(27-28-17)12-3-4-12/h5-9,11-12H,2-4,10H2,1H3,(H,23,24)(H2,22,25,26,27,28)
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5n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation...


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50097135
PNG
(CHEMBL3580974)
Show SMILES Clc1c(CNc2nccc(Nc3cc([nH]n3)C3CC3)n2)ccc2[nH]cnc12
Show InChI InChI=1S/C18H17ClN8/c19-16-11(3-4-12-17(16)23-9-22-12)8-21-18-20-6-5-14(25-18)24-15-7-13(26-27-15)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,22,23)(H3,20,21,24,25,26,27)
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5n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation...


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50185823
PNG
(CHEMBL3823612)
Show SMILES C[C@H](Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1cc2cc[nH]c2cn1 |r|
Show InChI InChI=1S/C19H20N8/c1-11(14-8-13-4-6-20-16(13)10-22-14)23-19-21-7-5-17(25-19)24-18-9-15(26-27-18)12-2-3-12/h4-12,20H,2-3H2,1H3,(H3,21,23,24,25,26,27)/t11-/m0/s1
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5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation o...


Bioorg Med Chem Lett 26: 3518-24 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.031
BindingDB Entry DOI: 10.7270/Q2KK9DQJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50096231
PNG
(CHEMBL3580975)
Show SMILES CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1
Show InChI InChI=1S/C30H50N4O6/c1-7-19(3)25-29(40)34-17-13-12-16-23(34)28(39)31-21(15-11-9-10-14-20(35)8-2)26(37)32-22(27(38)33-25)18-24(36)30(4,5)6/h19,21-23,25H,7-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)/t19?,21-,22-,23+,25-/m0/s1
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5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin)


ACS Med Chem Lett 6: 711-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00151
BindingDB Entry DOI: 10.7270/Q24J0GWT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50393756
PNG
(CHEMBL2159198)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
Show InChI InChI=1S/C15H18N4/c1-10-18-13-9-17-15-12(7-8-16-15)14(13)19(10)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,16,17)
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5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50182399
PNG
(CHEMBL3818479)
Show SMILES Cc1nccn(-c2ccc(c(Cl)c2)-c2cc3cnc(NC4COC4)nc3n(CC3CCNCC3(F)F)c2=O)c1=O
Show InChI InChI=1S/C27H26ClF2N7O3/c1-15-24(38)36(7-6-32-15)19-2-3-20(22(28)9-19)21-8-16-10-33-26(34-18-12-40-13-18)35-23(16)37(25(21)39)11-17-4-5-31-14-27(17,29)30/h2-3,6-10,17-18,31H,4-5,11-14H2,1H3,(H,33,34,35)
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5.20n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as ...


J Med Chem 59: 5520-41 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00638
BindingDB Entry DOI: 10.7270/Q23X88KT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))
BDBM50182399
PNG
(CHEMBL3818479)
Show SMILES Cc1nccn(-c2ccc(c(Cl)c2)-c2cc3cnc(NC4COC4)nc3n(CC3CCNCC3(F)F)c2=O)c1=O
Show InChI InChI=1S/C27H26ClF2N7O3/c1-15-24(38)36(7-6-32-15)19-2-3-20(22(28)9-19)21-8-16-10-33-26(34-18-12-40-13-18)35-23(16)37(25(21)39)11-17-4-5-31-14-27(17,29)30/h2-3,6-10,17-18,31H,4-5,11-14H2,1H3,(H,33,34,35)
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5.20n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as ...


J Med Chem 59: 5520-41 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00638
BindingDB Entry DOI: 10.7270/Q23X88KT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434800
PNG
(CHEMBL2386649)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C1)C(=O)CC#N |r|
Show InChI InChI=1S/C18H20N6O2/c1-11(25)18-22-14-9-21-17-13(5-7-20-17)16(14)24(18)12-3-2-8-23(10-12)15(26)4-6-19/h5,7,9,11-12,25H,2-4,8,10H2,1H3,(H,20,21)/t11-,12-/m1/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
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