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PubMed code 26191365

Compile data set for download or QSAR
Found 49 hits of Enzyme Inhibition Constant Data   
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
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50112349
PNG
(CHEMBL3609328)
Show SMILES CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2ccc(F)cc12 |t:8|
Show InChI InChI=1S/C18H18F2N4/c1-23-6-8-24(9-7-23)18-14-10-12(19)2-4-15(14)21-16-5-3-13(20)11-17(16)22-18/h2-5,10-11,21H,6-9H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human histamine H1 receptor


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50112348
PNG
(CHEMBL3609372)
Show SMILES CC(C)NC(=O)N1CC[C@@H](C1)NC1=Nc2cc(F)ccc2N(CC(F)F)c2ccc(Cl)cc12 |r,t:13|
Show InChI InChI=1/C23H25ClF3N5O/c1-13(2)28-23(33)31-8-7-16(11-31)29-22-17-9-14(24)3-5-19(17)32(12-21(26)27)20-6-4-15(25)10-18(20)30-22/h3-6,9-10,13,16,21H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,30)/t16-/s2
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n/an/a 5.20n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of wild type dephosphorylated form of PAK1 (249 to 545) (unknown origin) expressed in Escherichia coli using 5-Fluo-Ahx-AKRRRLSSLRA-COOH a...


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50112349
PNG
(CHEMBL3609328)
Show SMILES CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2ccc(F)cc12 |t:8|
Show InChI InChI=1S/C18H18F2N4/c1-23-6-8-24(9-7-23)18-14-10-12(19)2-4-15(14)21-16-5-3-13(20)11-17(16)22-18/h2-5,10-11,21H,6-9H2,1H3
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human muscarinic M1 receptor


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
PAK1


(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)


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PAK1


(Homo sapiens (Human))
BDBM50112355
PNG
(CHEMBL3609326)
Show SMILES CCn1c2nc(Nc3ccc(N4CCNCC4)c(F)c3)ncc2cc(-c2ccc(Cl)cc2Cl)c1=O
Show InChI InChI=1S/C25H23Cl2FN6O/c1-2-34-23-15(11-19(24(34)35)18-5-3-16(26)12-20(18)27)14-30-25(32-23)31-17-4-6-22(21(28)13-17)33-9-7-29-8-10-33/h3-6,11-14,29H,2,7-10H2,1H3,(H,30,31,32)
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n/an/a 8.30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of full length PAK1 (unknown origin) by Z'-LYTE assay


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
p21-Activated kinase 2 (PAK2)


(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)


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM101618
PNG
(US8530652, 114)
Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
Show InChI InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) using Syntide2 peptide as substrate by pyruvate kinase/lactate dehydrogenase coupled assay


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK6


(Homo sapiens (Human))
BDBM101618
PNG
(US8530652, 114)
Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
Show InChI InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PAK6 (unknown origin) using peptide 7 as substrate by pyruvate kinase/lactate dehydrogenase coupled assay


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK7


(Homo sapiens (Human))
BDBM101618
PNG
(US8530652, 114)
Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
Show InChI InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PAK5 (unknown origin) using peptide 7 as substrate by pyruvate kinase/lactate dehydrogenase coupled assay


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50112352
PNG
(CHEMBL3609371)
Show SMILES CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C2)C(=O)NC(C)(C)C)c2cc(Cl)ccc12 |r,t:11|
Show InChI InChI=1/C24H29ClFN5O/c1-5-31-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)31)27-17-10-11-30(14-17)23(32)29-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)(H,29,32)/t17-/s2
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n/an/a 18n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of wild type dephosphorylated form of PAK1 (249 to 545) (unknown origin) expressed in Escherichia coli using 5-Fluo-Ahx-AKRRRLSSLRA-COOH a...


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM101618
PNG
(US8530652, 114)
Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
Show InChI InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant human PAK4 kinase domain (300 to 591) using peptide 7 as substrate by pyruvate kinase/lactate dehydr...


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
p21-Activated kinase 3 (PAK3)


(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)


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
p21-Activated kinase 2 (PAK2)


(Homo sapiens (Human))
BDBM50112355
PNG
(CHEMBL3609326)
Show SMILES CCn1c2nc(Nc3ccc(N4CCNCC4)c(F)c3)ncc2cc(-c2ccc(Cl)cc2Cl)c1=O
Show InChI InChI=1S/C25H23Cl2FN6O/c1-2-34-23-15(11-19(24(34)35)18-5-3-16(26)12-20(18)27)14-30-25(32-23)31-17-4-6-22(21(28)13-17)33-9-7-29-8-10-33/h3-6,11-14,29H,2,7-10H2,1H3,(H,30,31,32)
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n/an/a 40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of full length PAK2 (unknown origin) by Z'-LYTE assay


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
p21-Activated kinase 3 (PAK3)


(Homo sapiens (Human))
BDBM50112355
PNG
(CHEMBL3609326)
Show SMILES CCn1c2nc(Nc3ccc(N4CCNCC4)c(F)c3)ncc2cc(-c2ccc(Cl)cc2Cl)c1=O
Show InChI InChI=1S/C25H23Cl2FN6O/c1-2-34-23-15(11-19(24(34)35)18-5-3-16(26)12-20(18)27)14-30-25(32-23)31-17-4-6-22(21(28)13-17)33-9-7-29-8-10-33/h3-6,11-14,29H,2,7-10H2,1H3,(H,30,31,32)
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n/an/a 55n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of full length PAK3 (unknown origin) by Z'-LYTE assay


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
p21-Activated kinase 3 (PAK3)


(Homo sapiens (Human))
BDBM101618
PNG
(US8530652, 114)
Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
Show InChI InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
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n/an/a 99n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PAK3 (unknown origin)


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
p21-Activated kinase 2 (PAK2)


(Homo sapiens (Human))
BDBM101618
PNG
(US8530652, 114)
Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
Show InChI InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
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n/an/a 190n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PAK2 (unknown origin)


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50112350
PNG
(CHEMBL3609370)
Show SMILES CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C2)C(=O)OC(C)(C)C)c2cc(Cl)ccc12 |r,t:11|
Show InChI InChI=1/C24H28ClFN4O2/c1-5-30-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)30)27-17-10-11-29(14-17)23(31)32-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)/t17-/s2
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of wild type dephosphorylated form of PAK1 (249 to 545) (unknown origin) expressed in Escherichia coli using 5-Fluo-Ahx-AKRRRLSSLRA-COOH a...


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50112351
PNG
(CHEMBL3609330)
Show SMILES CCN1c2ccc(F)cc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc12 |t:11|
Show InChI InChI=1S/C20H22ClFN4/c1-3-26-18-6-4-14(21)12-16(18)20(25-10-8-24(2)9-11-25)23-17-13-15(22)5-7-19(17)26/h4-7,12-13H,3,8-11H2,1-2H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of wild type dephosphorylated form of PAK1 (249 to 545) (unknown origin) expressed in Escherichia coli using 5-Fluo-Ahx-AKRRRLSSLRA-COOH a...


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50112355
PNG
(CHEMBL3609326)
Show SMILES CCn1c2nc(Nc3ccc(N4CCNCC4)c(F)c3)ncc2cc(-c2ccc(Cl)cc2Cl)c1=O
Show InChI InChI=1S/C25H23Cl2FN6O/c1-2-34-23-15(11-19(24(34)35)18-5-3-16(26)12-20(18)27)14-30-25(32-23)31-17-4-6-22(21(28)13-17)33-9-7-29-8-10-33/h3-6,11-14,29H,2,7-10H2,1H3,(H,30,31,32)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of full length PAK4 (unknown origin) by Z'-LYTE assay


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50112353
PNG
(CHEMBL3609329)
Show SMILES CN1CCN(CC1)C1=Nc2cc(F)ccc2N(C)c2ccc(Cl)cc12 |t:8|
Show InChI InChI=1S/C19H20ClFN4/c1-23-7-9-25(10-8-23)19-15-11-13(20)3-5-17(15)24(2)18-6-4-14(21)12-16(18)22-19/h3-6,11-12H,7-10H2,1-2H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of wild type dephosphorylated form of PAK1 (249 to 545) (unknown origin) expressed in Escherichia coli using 5-Fluo-Ahx-AKRRRLSSLRA-COOH a...


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50112353
PNG
(CHEMBL3609329)
Show SMILES CN1CCN(CC1)C1=Nc2cc(F)ccc2N(C)c2ccc(Cl)cc12 |t:8|
Show InChI InChI=1S/C19H20ClFN4/c1-23-7-9-25(10-8-23)19-15-11-13(20)3-5-17(15)24(2)18-6-4-14(21)12-16(18)22-19/h3-6,11-12H,7-10H2,1-2H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) in presence of 1.5 uM of ATP


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50112354
PNG
(CHEMBL472940)
Show SMILES Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12
Show InChI InChI=1S/C20H14O2S2/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-24-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Non-ATP competitive inhibition of full-length human PAK1 assessed as phosphate incorporation onto MBP preincubated for 5 mins followed by Cdc42, MBP,...


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50112353
PNG
(CHEMBL3609329)
Show SMILES CN1CCN(CC1)C1=Nc2cc(F)ccc2N(C)c2ccc(Cl)cc12 |t:8|
Show InChI InChI=1S/C19H20ClFN4/c1-23-7-9-25(10-8-23)19-15-11-13(20)3-5-17(15)24(2)18-6-4-14(21)12-16(18)22-19/h3-6,11-12H,7-10H2,1-2H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) in presence of 15 uM of ATP


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50112353
PNG
(CHEMBL3609329)
Show SMILES CN1CCN(CC1)C1=Nc2cc(F)ccc2N(C)c2ccc(Cl)cc12 |t:8|
Show InChI InChI=1S/C19H20ClFN4/c1-23-7-9-25(10-8-23)19-15-11-13(20)3-5-17(15)24(2)18-6-4-14(21)12-16(18)22-19/h3-6,11-12H,7-10H2,1-2H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of wild type phosphorylated form of PAK1 (249 to 545) (unknown origin) expressed in Escherichia coli using 5-Fluo-Ahx-AKRRRLSSLRA-COOH as ...


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK7


(Homo sapiens (Human))
BDBM50112354
PNG
(CHEMBL472940)
Show SMILES Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12
Show InChI InChI=1S/C20H14O2S2/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-24-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of full length PAK5 (unknown origin) expressed in HEK293 cells assessed as phosphate incorporation onto MBP preincubated for 5 mins follow...


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK6


(Homo sapiens (Human))
BDBM50112354
PNG
(CHEMBL472940)
Show SMILES Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12
Show InChI InChI=1S/C20H14O2S2/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-24-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of full length human PAK6 assessed as phosphate incorporation onto MBP preincubated for 5 mins followed by Cdc42, MBP, and mixture of ATP ...


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50112354
PNG
(CHEMBL472940)
Show SMILES Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12
Show InChI InChI=1S/C20H14O2S2/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-24-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PAK4 kinase domain (300 to 591) (unknown origin) assessed as phosphate incorporation onto MBP preincubated for 5 mins followed by Cdc42...


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
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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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)


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50112349
PNG
(CHEMBL3609328)
Show SMILES CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2ccc(F)cc12 |t:8|
Show InChI InChI=1S/C18H18F2N4/c1-23-6-8-24(9-7-23)18-14-10-12(19)2-4-15(14)21-16-5-3-13(20)11-17(16)22-18/h2-5,10-11,21H,6-9H2,1H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of wild type dephosphorylated form of PAK1 (249 to 545) (unknown origin) expressed in Escherichia coli using 5-Fluo-Ahx-AKRRRLSSLRA-COOH a...


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PAK1


(Homo sapiens (Human))
BDBM50112353
PNG
(CHEMBL3609329)
Show SMILES CN1CCN(CC1)C1=Nc2cc(F)ccc2N(C)c2ccc(Cl)cc12 |t:8|
Show InChI InChI=1S/C19H20ClFN4/c1-23-7-9-25(10-8-23)19-15-11-13(20)3-5-17(15)24(2)18-6-4-14(21)12-16(18)22-19/h3-6,11-12H,7-10H2,1-2H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) in presence of 150 uM of ATP


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50112348
PNG
(CHEMBL3609372)
Show SMILES CC(C)NC(=O)N1CC[C@@H](C1)NC1=Nc2cc(F)ccc2N(CC(F)F)c2ccc(Cl)cc12 |r,t:13|
Show InChI InChI=1/C23H25ClF3N5O/c1-13(2)28-23(33)31-8-7-16(11-31)29-22-17-9-14(24)3-5-19(17)32(12-21(26)27)20-6-4-15(25)10-18(20)30-22/h3-6,9-10,13,16,21H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,30)/t16-/s2
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human muscarinic M1 receptor


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50112348
PNG
(CHEMBL3609372)
Show SMILES CC(C)NC(=O)N1CC[C@@H](C1)NC1=Nc2cc(F)ccc2N(CC(F)F)c2ccc(Cl)cc12 |r,t:13|
Show InChI InChI=1/C23H25ClF3N5O/c1-13(2)28-23(33)31-8-7-16(11-31)29-22-17-9-14(24)3-5-19(17)32(12-21(26)27)20-6-4-15(25)10-18(20)30-22/h3-6,9-10,13,16,21H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,30)/t16-/s2
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human histamine H1 receptor


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50112349
PNG
(CHEMBL3609328)
Show SMILES CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2ccc(F)cc12 |t:8|
Show InChI InChI=1S/C18H18F2N4/c1-23-6-8-24(9-7-23)18-14-10-12(19)2-4-15(14)21-16-5-3-13(20)11-17(16)22-18/h2-5,10-11,21H,6-9H2,1H3
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n/an/a 5.40E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of wild type phosphorylated form of PAK1 (249 to 545) (unknown origin) expressed in Escherichia coli using 5-Fluo-Ahx-AKRRRLSSLRA-COOH as ...


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PAK1


(Homo sapiens (Human))
BDBM50112350
PNG
(CHEMBL3609370)
Show SMILES CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C2)C(=O)OC(C)(C)C)c2cc(Cl)ccc12 |r,t:11|
Show InChI InChI=1/C24H28ClFN4O2/c1-5-30-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)30)27-17-10-11-29(14-17)23(31)32-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)/t17-/s2
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n/an/an/a 130n/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK1 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK6


(Homo sapiens (Human))
BDBM50112351
PNG
(CHEMBL3609330)
Show SMILES CCN1c2ccc(F)cc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc12 |t:11|
Show InChI InChI=1S/C20H22ClFN4/c1-3-26-18-6-4-14(21)12-16(18)20(25-10-8-24(2)9-11-25)23-17-13-15(22)5-7-19(17)26/h4-7,12-13H,3,8-11H2,1-2H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK6 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
p21-Activated kinase 3 (PAK3)


(Homo sapiens (Human))
BDBM50112352
PNG
(CHEMBL3609371)
Show SMILES CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C2)C(=O)NC(C)(C)C)c2cc(Cl)ccc12 |r,t:11|
Show InChI InChI=1/C24H29ClFN5O/c1-5-31-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)31)27-17-10-11-30(14-17)23(32)29-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)(H,29,32)/t17-/s2
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK3 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PAK1


(Homo sapiens (Human))
BDBM50112352
PNG
(CHEMBL3609371)
Show SMILES CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C2)C(=O)NC(C)(C)C)c2cc(Cl)ccc12 |r,t:11|
Show InChI InChI=1/C24H29ClFN5O/c1-5-31-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)31)27-17-10-11-30(14-17)23(32)29-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)(H,29,32)/t17-/s2
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n/an/an/a 9.90n/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK1 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50112351
PNG
(CHEMBL3609330)
Show SMILES CCN1c2ccc(F)cc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc12 |t:11|
Show InChI InChI=1S/C20H22ClFN4/c1-3-26-18-6-4-14(21)12-16(18)20(25-10-8-24(2)9-11-25)23-17-13-15(22)5-7-19(17)26/h4-7,12-13H,3,8-11H2,1-2H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK4 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50112350
PNG
(CHEMBL3609370)
Show SMILES CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C2)C(=O)OC(C)(C)C)c2cc(Cl)ccc12 |r,t:11|
Show InChI InChI=1/C24H28ClFN4O2/c1-5-30-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)30)27-17-10-11-29(14-17)23(31)32-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)/t17-/s2
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK4 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
p21-Activated kinase 2 (PAK2)


(Homo sapiens (Human))
BDBM50112352
PNG
(CHEMBL3609371)
Show SMILES CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C2)C(=O)NC(C)(C)C)c2cc(Cl)ccc12 |r,t:11|
Show InChI InChI=1/C24H29ClFN5O/c1-5-31-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)31)27-17-10-11-30(14-17)23(32)29-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)(H,29,32)/t17-/s2
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n/an/an/a 1.10E+3n/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK2 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
p21-Activated kinase 3 (PAK3)


(Homo sapiens (Human))
BDBM50112351
PNG
(CHEMBL3609330)
Show SMILES CCN1c2ccc(F)cc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc12 |t:11|
Show InChI InChI=1S/C20H22ClFN4/c1-3-26-18-6-4-14(21)12-16(18)20(25-10-8-24(2)9-11-25)23-17-13-15(22)5-7-19(17)26/h4-7,12-13H,3,8-11H2,1-2H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK3 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
p21-Activated kinase 2 (PAK2)


(Homo sapiens (Human))
BDBM50112350
PNG
(CHEMBL3609370)
Show SMILES CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C2)C(=O)OC(C)(C)C)c2cc(Cl)ccc12 |r,t:11|
Show InChI InChI=1/C24H28ClFN4O2/c1-5-30-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)30)27-17-10-11-29(14-17)23(31)32-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)/t17-/s2
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK2 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
p21-Activated kinase 2 (PAK2)


(Homo sapiens (Human))
BDBM50112348
PNG
(CHEMBL3609372)
Show SMILES CC(C)NC(=O)N1CC[C@@H](C1)NC1=Nc2cc(F)ccc2N(CC(F)F)c2ccc(Cl)cc12 |r,t:13|
Show InChI InChI=1/C23H25ClF3N5O/c1-13(2)28-23(33)31-8-7-16(11-31)29-22-17-9-14(24)3-5-19(17)32(12-21(26)27)20-6-4-15(25)10-18(20)30-22/h3-6,9-10,13,16,21H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,30)/t16-/s2
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n/an/an/a 400n/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK2 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
p21-Activated kinase 2 (PAK2)


(Homo sapiens (Human))
BDBM50112351
PNG
(CHEMBL3609330)
Show SMILES CCN1c2ccc(F)cc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc12 |t:11|
Show InChI InChI=1S/C20H22ClFN4/c1-3-26-18-6-4-14(21)12-16(18)20(25-10-8-24(2)9-11-25)23-17-13-15(22)5-7-19(17)26/h4-7,12-13H,3,8-11H2,1-2H3
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n/an/an/a>4.00E+4n/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK2 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PAK1


(Homo sapiens (Human))
BDBM50112348
PNG
(CHEMBL3609372)
Show SMILES CC(C)NC(=O)N1CC[C@@H](C1)NC1=Nc2cc(F)ccc2N(CC(F)F)c2ccc(Cl)cc12 |r,t:13|
Show InChI InChI=1/C23H25ClF3N5O/c1-13(2)28-23(33)31-8-7-16(11-31)29-22-17-9-14(24)3-5-19(17)32(12-21(26)27)20-6-4-15(25)10-18(20)30-22/h3-6,9-10,13,16,21H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,30)/t16-/s2
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n/an/an/a 7n/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK1 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50112351
PNG
(CHEMBL3609330)
Show SMILES CCN1c2ccc(F)cc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc12 |t:11|
Show InChI InChI=1S/C20H22ClFN4/c1-3-26-18-6-4-14(21)12-16(18)20(25-10-8-24(2)9-11-25)23-17-13-15(22)5-7-19(17)26/h4-7,12-13H,3,8-11H2,1-2H3
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n/an/an/a 340n/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK1 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50112352
PNG
(CHEMBL3609371)
Show SMILES CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C2)C(=O)NC(C)(C)C)c2cc(Cl)ccc12 |r,t:11|
Show InChI InChI=1/C24H29ClFN5O/c1-5-31-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)31)27-17-10-11-30(14-17)23(32)29-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)(H,29,32)/t17-/s2
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK4 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK6


(Homo sapiens (Human))
BDBM50112350
PNG
(CHEMBL3609370)
Show SMILES CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C2)C(=O)OC(C)(C)C)c2cc(Cl)ccc12 |r,t:11|
Show InChI InChI=1/C24H28ClFN4O2/c1-5-30-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)30)27-17-10-11-29(14-17)23(31)32-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)/t17-/s2
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK6 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
p21-Activated kinase 3 (PAK3)


(Homo sapiens (Human))
BDBM50112350
PNG
(CHEMBL3609370)
Show SMILES CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C2)C(=O)OC(C)(C)C)c2cc(Cl)ccc12 |r,t:11|
Show InChI InChI=1/C24H28ClFN4O2/c1-5-30-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)30)27-17-10-11-29(14-17)23(31)32-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)/t17-/s2
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n/an/an/a>4.00E+4n/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to PAK3 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis


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


BindingDB Entry DOI: 10.7270/Q25X2BQS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%