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Compile Data Set for Download or QSAR

Found 196 hits with Last Name = 'roberts' and Initial = 'da'   
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
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158531
PNG
(US9034866, 6)
Show SMILES Cc1cc(no1)[C@](C)(O)C#Cc1cc2-c3nc(cn3CCOc2cc1F)C(N)=O
Show InChI InChI=1/C20H17FN4O4/c1-11-7-17(24-29-11)20(2,27)4-3-12-8-13-16(9-14(12)21)28-6-5-25-10-15(18(22)26)23-19(13)25/h7-10,27H,5-6H2,1-2H3,(H2,22,26)/t20-/s2
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158654
PNG
(US9034866, 129)
Show SMILES Cc1cc(no1)[C@](C)(O)C#Cc1cc2-c3nc(cn3C3CC(C3)c2cc1F)C(N)=O
Show InChI InChI=1/C22H19FN4O3/c1-11-5-19(26-30-11)22(2,29)4-3-12-8-16-15(9-17(12)23)13-6-14(7-13)27-10-18(20(24)28)25-21(16)27/h5,8-10,13-14,29H,6-7H2,1-2H3,(H2,24,28)/t13?,14?,22-/s2
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158621
PNG
(US9034866, 96)
Show SMILES CNC(=O)c1c(nc2-c3cc(ccc3OCCn12)C#C[C@@](C)(O)c1cc(C)on1)C(N)=O
Show InChI InChI=1/C22H21N5O5/c1-12-10-16(26-32-12)22(2,30)7-6-13-4-5-15-14(11-13)20-25-17(19(23)28)18(21(29)24-3)27(20)8-9-31-15/h4-5,10-11,30H,8-9H2,1-3H3,(H2,23,28)(H,24,29)/t22-/s2
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0.470n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158788
PNG
(US9034866, 263)
Show SMILES CN1CC[C@@](O)(C#Cc2cc3-c4nc(cn4CCOc3cc2F)C(N)=O)C1=O
Show InChI InChI=1/C19H17FN4O4/c1-23-5-4-19(27,18(23)26)3-2-11-8-12-15(9-13(11)20)28-7-6-24-10-14(16(21)25)22-17(12)24/h8-10,27H,4-7H2,1H3,(H2,21,25)/t19-/s2
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0.800n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158669
PNG
(US9034866, 144)
Show SMILES CC(O)(C#Cc1cc2-c3nc(cn3CCOc2cc1F)C(N)=O)c1nccs1
Show InChI InChI=1/C19H15FN4O3S/c1-19(26,18-22-4-7-28-18)3-2-11-8-12-15(9-13(11)20)27-6-5-24-10-14(16(21)25)23-17(12)24/h4,7-10,26H,5-6H2,1H3,(H2,21,25)
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1.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158566
PNG
(US9034866, 41)
Show SMILES CNC(=O)c1c(nc2-c3cc(C#CC(C)(C)O)c(F)cc3OCCn12)C(N)=O
Show InChI InChI=1S/C19H19FN4O4/c1-19(2,27)5-4-10-8-11-13(9-12(10)20)28-7-6-24-15(18(26)22-3)14(16(21)25)23-17(11)24/h8-9,27H,6-7H2,1-3H3,(H2,21,25)(H,22,26)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM50266976
PNG
(CHEMBL4065087)
Show SMILES CC(C)(O)C#Cc1cc2-c3nc(cn3C3CC(C3)c2cc1F)C(N)=O
Show InChI InChI=1S/C19H18FN3O2/c1-19(2,25)4-3-10-7-14-13(8-15(10)20)11-5-12(6-11)23-9-16(17(21)24)22-18(14)23/h7-9,11-12,25H,5-6H2,1-2H3,(H2,21,24)
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2.90n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158666
PNG
(US9034866, 141)
Show SMILES CN1CCCC(O)(C#Cc2cc3-c4nc(cn4CCOc3cc2F)C(N)=O)C1=O
Show InChI InChI=1/C20H19FN4O4/c1-24-6-2-4-20(28,19(24)27)5-3-12-9-13-16(10-14(12)21)29-8-7-25-11-15(17(22)26)23-18(13)25/h9-11,28H,2,4,6-8H2,1H3,(H2,22,26)
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3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158658
PNG
(US9034866, 133)
Show SMILES CC(O)(C#Cc1cc2-c3nc(cn3CCOc2cc1F)C(N)=O)c1cccnn1
Show InChI InChI=1/C20H16FN5O3/c1-20(28,17-3-2-6-23-25-17)5-4-12-9-13-16(10-14(12)21)29-8-7-26-11-15(18(22)27)24-19(13)26/h2-3,6,9-11,28H,7-8H2,1H3,(H2,22,27)
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3.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448771
PNG
(CHEMBL3128042)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
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3.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158570
PNG
(US9034866, 45)
Show SMILES CC(C)(O)C#Cc1cc2-c3nc(C(N)=O)c(-c4cn[nH]c4)n3CCOc2cc1F
Show InChI InChI=1S/C20H18FN5O3/c1-20(2,28)4-3-11-7-13-15(8-14(11)21)29-6-5-26-17(12-9-23-24-10-12)16(18(22)27)25-19(13)26/h7-10,28H,5-6H2,1-2H3,(H2,22,27)(H,23,24)
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7n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158550
PNG
(US9034866, 25)
Show SMILES CC(C)(O)C#Cc1cc2-c3nc(C(N)=O)c(Cc4ccccc4F)n3CCOc2cc1F
Show InChI InChI=1S/C24H21F2N3O3/c1-24(2,31)8-7-15-11-16-20(13-18(15)26)32-10-9-29-19(21(22(27)30)28-23(16)29)12-14-5-3-4-6-17(14)25/h3-6,11,13,31H,9-10,12H2,1-2H3,(H2,27,30)
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7.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158600
PNG
(US9034866, 75)
Show SMILES CC(O)(CF)C#Cc1cc2-c3nc(cn3CCOc2cc1F)C(N)=O
Show InChI InChI=1/C17H15F2N3O3/c1-17(24,9-18)3-2-10-6-11-14(7-12(10)19)25-5-4-22-8-13(15(20)23)21-16(11)22/h6-8,24H,4-5,9H2,1H3,(H2,20,23)
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8.70n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158795
PNG
(US9034866, 270)
Show SMILES Cn1nccc1Cc1c(nc2-c3cc(C#CC(C)(C)O)c(F)cc3OCCn12)C(N)=O
Show InChI InChI=1S/C22H22FN5O3/c1-22(2,30)6-4-13-10-15-18(12-16(13)23)31-9-8-28-17(11-14-5-7-25-27(14)3)19(20(24)29)26-21(15)28/h5,7,10,12,30H,8-9,11H2,1-3H3,(H2,24,29)
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9.90n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM101536
PNG
(CHEMBL3128043 | US8530494, 203 | US8530652, 114 | ...)
Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)[nH]nc2C1(C)C)c1ccccc1
Show InChI InChI=1/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-/s2
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15n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-6-tagged recombinant human PAK1 using peptide substrate


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM101536
PNG
(CHEMBL3128043 | US8530494, 203 | US8530652, 114 | ...)
Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)[nH]nc2C1(C)C)c1ccccc1
Show InChI InChI=1/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-/s2
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15n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158704
PNG
(US9034866, 179)
Show SMILES CC(C)(O)C#Cc1ccc2C3CC(C3)n3cc(nc3-c2c1)C(N)=O
Show InChI InChI=1S/C19H19N3O2/c1-19(2,24)6-5-11-3-4-14-12-8-13(9-12)22-10-16(17(20)23)21-18(22)15(14)7-11/h3-4,7,10,12-13,24H,8-9H2,1-2H3,(H2,20,23)
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20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158542
PNG
(US9034866, 17)
Show SMILES NC(=O)c1cn2CCOc3cc(F)c(cc3-c2n1)C#CC1(O)CCC1
Show InChI InChI=1S/C18H16FN3O3/c19-13-9-15-12(8-11(13)2-5-18(24)3-1-4-18)17-21-14(16(20)23)10-22(17)6-7-25-15/h8-10,24H,1,3-4,6-7H2,(H2,20,23)
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20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158528
PNG
(US9034866, 3)
Show SMILES CC(C)(O)C#Cc1ccc2OCCc3sc(nc3-c2c1)C(N)=O
Show InChI InChI=1S/C17H16N2O3S/c1-17(2,21)7-5-10-3-4-12-11(9-10)14-13(6-8-22-12)23-16(19-14)15(18)20/h3-4,9,21H,6,8H2,1-2H3,(H2,18,20)
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28n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448778
PNG
(CHEMBL3128052)
Show SMILES Cc1cc(no1)[C@](C)(O)C#Cc1ccc2nc(C)n(-c3ncnc(N)n3)c2c1
Show InChI InChI=1/C19H17N7O2/c1-11-8-16(25-28-11)19(3,27)7-6-13-4-5-14-15(9-13)26(12(2)23-14)18-22-10-21-17(20)24-18/h4-5,8-10,27H,1-3H3,(H2,20,21,22,24)/t19-/s2
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32n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM101536
PNG
(CHEMBL3128043 | US8530494, 203 | US8530652, 114 | ...)
Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)[nH]nc2C1(C)C)c1ccccc1
Show InChI InChI=1/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-/s2
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36n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM101536
PNG
(CHEMBL3128043 | US8530494, 203 | US8530652, 114 | ...)
Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)[nH]nc2C1(C)C)c1ccccc1
Show InChI InChI=1/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-/s2
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36n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-6-tagged recombinant human PAK4 using peptide substrate


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158559
PNG
(US9034866, 34)
Show SMILES Cc1c(nc2-c3cc(C#CC(C)(C)O)c(F)cc3OCCn12)C(N)=O
Show InChI InChI=1S/C18H18FN3O3/c1-10-15(16(20)23)21-17-12-8-11(4-5-18(2,3)24)13(19)9-14(12)25-7-6-22(10)17/h8-9,24H,6-7H2,1-3H3,(H2,20,23)
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36n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158530
PNG
(US9034866, 5)
Show SMILES CC(C)(O)C#Cc1cc2-c3nc(cn3CCOc2cc1F)C(N)=O
Show InChI InChI=1S/C17H16FN3O3/c1-17(2,23)4-3-10-7-11-14(8-12(10)18)24-6-5-21-9-13(15(19)22)20-16(11)21/h7-9,23H,5-6H2,1-2H3,(H2,19,22)
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36n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158552
PNG
(US9034866, 27)
Show SMILES CC(C)(O)C#Cc1ccc2OCC(F)(F)c3sc(nc3-c2c1)C(N)=O
Show InChI InChI=1S/C17H14F2N2O3S/c1-16(2,23)6-5-9-3-4-11-10(7-9)12-13(17(18,19)8-24-11)25-15(21-12)14(20)22/h3-4,7,23H,8H2,1-2H3,(H2,20,22)
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40n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158561
PNG
(US9034866, 36)
Show SMILES CC(C)(O)C#Cc1cc2-c3nc(C(N)=O)c(C4CC4)n3CCOc2cc1F
Show InChI InChI=1S/C20H20FN3O3/c1-20(2,26)6-5-12-9-13-15(10-14(12)21)27-8-7-24-17(11-3-4-11)16(18(22)25)23-19(13)24/h9-11,26H,3-4,7-8H2,1-2H3,(H2,22,25)
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41n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM158531
PNG
(US9034866, 6)
Show SMILES Cc1cc(no1)[C@](C)(O)C#Cc1cc2-c3nc(cn3CCOc2cc1F)C(N)=O
Show InChI InChI=1/C20H17FN4O4/c1-11-7-17(24-29-11)20(2,27)4-3-12-8-13-16(9-14(12)21)28-6-5-25-10-15(18(22)26)23-19(13)25/h7-10,27H,5-6H2,1-2H3,(H2,22,26)/t20-/s2
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47n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus...


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448775
PNG
(CHEMBL3128055)
Show SMILES CCNc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(C)O
Show InChI InChI=1S/C17H19N7O/c1-4-19-15-22-12-6-5-11(7-8-17(2,3)25)9-13(12)24(15)16-21-10-20-14(18)23-16/h5-6,9-10,25H,4H2,1-3H3,(H,19,22)(H2,18,20,21,23)
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60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448780
PNG
(CHEMBL3128050)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C19H20N6O/c1-13-23-15-6-5-14(7-10-19(26)8-3-2-4-9-19)11-16(15)25(13)18-22-12-21-17(20)24-18/h5-6,11-12,26H,2-4,8-9H2,1H3,(H2,20,21,22,24)
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68n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158537
PNG
(US9034866, 12)
Show SMILES CC(C)(O)C#Cc1ccc2OCC(O)c3sc(nc3-c2c1)C(N)=O
Show InChI InChI=1/C17H16N2O4S/c1-17(2,22)6-5-9-3-4-12-10(7-9)13-14(11(20)8-23-12)24-16(19-13)15(18)21/h3-4,7,11,20,22H,8H2,1-2H3,(H2,18,21)
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101n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448773
PNG
(CHEMBL3128057)
Show SMILES CC(C)(O)C#Cc1ccc2cnn(-c3ccnc(N)n3)c2c1
Show InChI InChI=1S/C16H15N5O/c1-16(2,22)7-5-11-3-4-12-10-19-21(13(12)9-11)14-6-8-18-15(17)20-14/h3-4,6,8-10,22H,1-2H3,(H2,17,18,20)
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120n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448772
PNG
(CHEMBL3128041)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC(C)(C)O
Show InChI InChI=1S/C19H22N6O2/c1-19(2,26)8-6-13-4-5-14-15(12-13)25(16-7-9-21-17(20)24-16)18(23-14)22-10-11-27-3/h4-5,7,9,12,26H,10-11H2,1-3H3,(H,22,23)(H2,20,21,24)
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140n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448779
PNG
(CHEMBL3128051)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#C[C@@]1(O)C[C@@H]2CC[C@H]1C2
Show InChI InChI=1/C20H20N6O/c1-12-24-16-5-3-13(6-7-20(27)10-14-2-4-15(20)8-14)9-17(16)26(12)19-23-11-22-18(21)25-19/h3,5,9,11,14-15,27H,2,4,8,10H2,1H3,(H2,21,22,23,25)/t14-,15+,20-/s2
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190n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158558
PNG
(US9034866, 33)
Show SMILES CC(C)(O)C#Cc1cc2-c3nc(C(N)=O)c(C#N)n3CCOc2cc1F
Show InChI InChI=1S/C18H15FN4O3/c1-18(2,25)4-3-10-7-11-14(8-12(10)19)26-6-5-23-13(9-20)15(16(21)24)22-17(11)23/h7-8,25H,5-6H2,1-2H3,(H2,21,24)
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201n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM158528
PNG
(US9034866, 3)
Show SMILES CC(C)(O)C#Cc1ccc2OCCc3sc(nc3-c2c1)C(N)=O
Show InChI InChI=1S/C17H16N2O3S/c1-17(2,21)7-5-10-3-4-12-11(9-10)14-13(6-8-22-12)23-16(19-14)15(18)20/h3-4,9,21H,6,8H2,1-2H3,(H2,18,20)
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216n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus...


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158527
PNG
(US9034866, 2)
Show SMILES CC(C)(O)C#Cc1ccc2OCCn3cc(nc3-c2c1)C(N)=O
Show InChI InChI=1S/C17H17N3O3/c1-17(2,22)6-5-11-3-4-14-12(9-11)16-19-13(15(18)21)10-20(16)7-8-23-14/h3-4,9-10,22H,7-8H2,1-2H3,(H2,18,21)
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310n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM158527
PNG
(US9034866, 2)
Show SMILES CC(C)(O)C#Cc1ccc2OCCn3cc(nc3-c2c1)C(N)=O
Show InChI InChI=1S/C17H17N3O3/c1-17(2,22)6-5-11-3-4-14-12(9-11)16-19-13(15(18)21)10-20(16)7-8-23-14/h3-4,9-10,22H,7-8H2,1-2H3,(H2,18,21)
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320n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus...


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158789
PNG
(US9034866, 264)
Show SMILES CN1CC[C@](O)(C#Cc2cc3-c4nc(cn4CCOc3cc2F)C(N)=O)C1=O
Show InChI InChI=1/C19H17FN4O4/c1-23-5-4-19(27,18(23)26)3-2-11-8-12-15(9-13(11)20)28-7-6-24-10-14(16(21)25)22-17(12)24/h8-10,27H,4-7H2,1H3,(H2,21,25)/t19-/s2
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405n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448770
PNG
(CHEMBL3128044)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(C)O
Show InChI InChI=1S/C16H16N6O/c1-10-20-12-5-4-11(6-7-16(2,3)23)8-13(12)22(10)15-19-9-18-14(17)21-15/h4-5,8-9,23H,1-3H3,(H2,17,18,19,21)
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500n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158769
PNG
(US9034866, 244)
Show SMILES C[C@H]1Cn2cc(nc2-c2cc(ccc2O1)C#CC(C)(C)O)C(N)=O
Show InChI InChI=1/C18H19N3O3/c1-11-9-21-10-14(16(19)22)20-17(21)13-8-12(4-5-15(13)24-11)6-7-18(2,3)23/h4-5,8,10-11,23H,9H2,1-3H3,(H2,19,22)/t11-/s2
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547n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448777
PNG
(CHEMBL3128053)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#C[C@@](C)(O)c1nccs1
Show InChI InChI=1/C18H15N7OS/c1-11-23-13-4-3-12(5-6-18(2,26)15-20-7-8-27-15)9-14(13)25(11)17-22-10-21-16(19)24-17/h3-4,7-10,26H,1-2H3,(H2,19,21,22,24)/t18-/s2
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600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448769
PNG
(CHEMBL3128047)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(O)CC1CC1
Show InChI InChI=1/C19H20N6O/c1-12-23-15-6-5-13(7-8-19(2,26)10-14-3-4-14)9-16(15)25(12)18-22-11-21-17(20)24-18/h5-6,9,11,14,26H,3-4,10H2,1-2H3,(H2,20,21,22,24)
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670n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158576
PNG
(US9034866, 51)
Show SMILES CN(C)C(=O)C(C)(O)C#Cc1cc2-c3nc(cn3CCOc2cc1F)C(N)=O
Show InChI InChI=1/C19H19FN4O4/c1-19(27,18(26)23(2)3)5-4-11-8-12-15(9-13(11)20)28-7-6-24-10-14(16(21)25)22-17(12)24/h8-10,27H,6-7H2,1-3H3,(H2,21,25)
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986n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM158621
PNG
(US9034866, 96)
Show SMILES CNC(=O)c1c(nc2-c3cc(ccc3OCCn12)C#C[C@@](C)(O)c1cc(C)on1)C(N)=O
Show InChI InChI=1/C22H21N5O5/c1-12-10-16(26-32-12)22(2,30)7-6-13-4-5-15-14(11-13)20-25-17(19(23)28)18(21(29)24-3)27(20)8-9-31-15/h4-5,10-11,30H,8-9H2,1-3H3,(H2,23,28)(H,24,29)/t22-/s2
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>1.00E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus...


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM158654
PNG
(US9034866, 129)
Show SMILES Cc1cc(no1)[C@](C)(O)C#Cc1cc2-c3nc(cn3C3CC(C3)c2cc1F)C(N)=O
Show InChI InChI=1/C22H19FN4O3/c1-11-5-19(26-30-11)22(2,29)4-3-12-8-16-15(9-17(12)23)13-6-14(7-13)27-10-18(20(24)28)25-21(16)27/h5,8-10,13-14,29H,6-7H2,1-2H3,(H2,24,28)/t13?,14?,22-/s2
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>1.00E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus...


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM50266976
PNG
(CHEMBL4065087)
Show SMILES CC(C)(O)C#Cc1cc2-c3nc(cn3C3CC(C3)c2cc1F)C(N)=O
Show InChI InChI=1S/C19H18FN3O2/c1-19(2,25)4-3-10-7-14-13(8-15(10)20)11-5-12(6-11)23-9-16(17(21)24)22-18(14)23/h7-9,11-12,25H,5-6H2,1-2H3,(H2,21,24)
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>1.00E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus...


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM158704
PNG
(US9034866, 179)
Show SMILES CC(C)(O)C#Cc1ccc2C3CC(C3)n3cc(nc3-c2c1)C(N)=O
Show InChI InChI=1S/C19H19N3O2/c1-19(2,24)6-5-11-3-4-14-12-8-13(9-12)22-10-16(17(20)23)21-18(22)15(14)7-11/h3-4,7,10,12-13,24H,8-9H2,1-2H3,(H2,20,23)
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>1.00E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus...


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM158552
PNG
(US9034866, 27)
Show SMILES CC(C)(O)C#Cc1ccc2OCC(F)(F)c3sc(nc3-c2c1)C(N)=O
Show InChI InChI=1S/C17H14F2N2O3S/c1-16(2,23)6-5-9-3-4-11-10(7-9)12-13(17(18,19)8-24-11)25-15(21-12)14(20)22/h3-4,7,23H,8H2,1-2H3,(H2,20,22)
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>1.00E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus...


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM158537
PNG
(US9034866, 12)
Show SMILES CC(C)(O)C#Cc1ccc2OCC(O)c3sc(nc3-c2c1)C(N)=O
Show InChI InChI=1/C17H16N2O4S/c1-17(2,22)6-5-9-3-4-12-10(7-9)13-14(11(20)8-23-12)24-16(19-13)15(18)21/h3-4,7,11,20,22H,8H2,1-2H3,(H2,18,21)
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>1.00E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus...


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM158770
PNG
(US9034866, 245)
Show SMILES C[C@@H]1Cn2cc(nc2-c2cc(ccc2O1)C#CC(C)(C)O)C(N)=O
Show InChI InChI=1/C18H19N3O3/c1-11-9-21-10-14(16(19)22)20-17(21)13-8-12(4-5-15(13)24-11)6-7-18(2,3)23/h4-5,8,10-11,23H,9H2,1-3H3,(H2,19,22)/t11-/s2
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>1.00E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus...


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
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