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Compile Data Set for Download or QSAR

Found 279 hits with Last Name = 'martinez-botella' and Initial = 'g'   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50044290
PNG
(CHEMBL3356889)
Show SMILES COc1cc(cnc1OC)-c1ccc2nc(NC(C)=O)sc2c1
Show InChI InChI=1S/C16H15N3O3S/c1-9(20)18-16-19-12-5-4-10(7-14(12)23-16)11-6-13(21-2)15(22-3)17-8-11/h4-8H,1-3H3,(H,18,19,20)
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1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50044280
PNG
(CHEMBL3356896)
Show SMILES COc1cncc(c1)-c1ccc2nc(NC(=O)NCCC(=O)NCC(F)(F)F)sc2c1
Show InChI InChI=1S/C19H18F3N5O3S/c1-30-13-6-12(8-23-9-13)11-2-3-14-15(7-11)31-18(26-14)27-17(29)24-5-4-16(28)25-10-19(20,21)22/h2-3,6-9H,4-5,10H2,1H3,(H,25,28)(H2,24,26,27,29)
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1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35651
PNG
(pyrimidylpyrrole, 10d)
Show SMILES Cc1cccc(c1)[C@@H](CO)NC(=O)c1cc(c[nH]1)-c1nc(Nc2ccccc2)ncc1C |r|
Show InChI InChI=1S/C25H25N5O2/c1-16-7-6-8-18(11-16)22(15-31)29-24(32)21-12-19(14-26-21)23-17(2)13-27-25(30-23)28-20-9-4-3-5-10-20/h3-14,22,26,31H,15H2,1-2H3,(H,29,32)(H,27,28,30)/t22-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50044287
PNG
(CHEMBL3356900)
Show SMILES CCCn1cnc(CCNC(=O)Nc2nc3ccc(cc3s2)-c2cncc(OC)c2)c1
Show InChI InChI=1S/C22H24N6O2S/c1-3-8-28-13-17(25-14-28)6-7-24-21(29)27-22-26-19-5-4-15(10-20(19)31-22)16-9-18(30-2)12-23-11-16/h4-5,9-14H,3,6-8H2,1-2H3,(H2,24,26,27,29)
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2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM35653
PNG
(pyrimidylpyrrole, 11a)
Show SMILES Cc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H24ClN5O2/c1-15-6-3-4-9-20(15)30-25-28-12-16(2)23(31-25)18-11-21(27-13-18)24(33)29-22(14-32)17-7-5-8-19(26)10-17/h3-13,22,27,32H,14H2,1-2H3,(H,29,33)(H,28,30,31)/t22-/m1/s1
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<2n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM35647
PNG
(erk000636 | pyrimidylpyrrole, 9f)
Show SMILES Cc1cnc(Nc2ccccc2O)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H23N5O3/c1-15-12-26-24(28-18-9-5-6-10-21(18)31)29-22(15)17-11-19(25-13-17)23(32)27-20(14-30)16-7-3-2-4-8-16/h2-13,20,25,30-31H,14H2,1H3,(H,27,32)(H,26,28,29)/t20-/m1/s1
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<2n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35663
PNG
(pyrimidylpyrrole, 11k)
Show SMILES Cc1cnc(Nc2cccc3OC(F)(F)Oc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H20ClF2N5O4/c1-13-10-30-24(32-17-6-3-7-20-22(17)37-25(27,28)36-20)33-21(13)15-9-18(29-11-15)23(35)31-19(12-34)14-4-2-5-16(26)8-14/h2-11,19,29,34H,12H2,1H3,(H,31,35)(H,30,32,33)/t19-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35662
PNG
(pyrimidylpyrrole, 11j)
Show SMILES Cc1cnc(Nc2cccc3OCOc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H22ClN5O4/c1-14-10-28-25(30-18-6-3-7-21-23(18)35-13-34-21)31-22(14)16-9-19(27-11-16)24(33)29-20(12-32)15-4-2-5-17(26)8-15/h2-11,20,27,32H,12-13H2,1H3,(H,29,33)(H,28,30,31)/t20-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35660
PNG
(pyrimidylpyrrole, 11h)
Show SMILES Cc1cnc(Nc2cccc3CCCc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H26ClN5O2/c1-16-13-30-27(32-22-10-4-6-17-5-3-9-21(17)22)33-25(16)19-12-23(29-14-19)26(35)31-24(15-34)18-7-2-8-20(28)11-18/h2,4,6-8,10-14,24,29,34H,3,5,9,15H2,1H3,(H,31,35)(H,30,32,33)/t24-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35659
PNG
(pyrimidylpyrrole, 11g)
Show SMILES CCc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C26H26ClN5O2/c1-3-17-7-4-5-10-21(17)31-26-29-13-16(2)24(32-26)19-12-22(28-14-19)25(34)30-23(15-33)18-8-6-9-20(27)11-18/h4-14,23,28,33H,3,15H2,1-2H3,(H,30,34)(H,29,31,32)/t23-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35657
PNG
(pyrimidylpyrrole, 11e)
Show SMILES Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35654
PNG
(erk000526 | pyrimidylpyrrole, 11b)
Show SMILES Cc1cccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c1C |r|
Show InChI InChI=1S/C26H26ClN5O2/c1-15-6-4-9-21(17(15)3)31-26-29-12-16(2)24(32-26)19-11-22(28-13-19)25(34)30-23(14-33)18-7-5-8-20(27)10-18/h4-13,23,28,33H,14H2,1-3H3,(H,30,34)(H,29,31,32)/t23-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35653
PNG
(pyrimidylpyrrole, 11a)
Show SMILES Cc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H24ClN5O2/c1-15-6-3-4-9-20(15)30-25-28-12-16(2)23(31-25)18-11-21(27-13-18)24(33)29-22(14-32)17-7-5-8-19(26)10-17/h3-13,22,27,32H,14H2,1-2H3,(H,29,33)(H,28,30,31)/t22-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50044277
PNG
(CHEMBL3356899)
Show SMILES CCn1cnc(CCNC(=O)Nc2nc3ccc(cc3s2)-c2cncc(OC)c2)c1
Show InChI InChI=1S/C21H22N6O2S/c1-3-27-12-16(24-13-27)6-7-23-20(28)26-21-25-18-5-4-14(9-19(18)30-21)15-8-17(29-2)11-22-10-15/h4-5,8-13H,3,6-7H2,1-2H3,(H2,23,25,26,28)
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2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM15645
PNG
(N-((S)-1-(3-Chloro-4-fluorophenyl)-2-hydroxyethyl)...)
Show SMILES OC[C@@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1
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2n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)


Article DOI: 10.1021/jm061381f
BindingDB Entry DOI: 10.7270/Q2BR8QFV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35641
PNG
(erk000040 | pyrimidylpyrrole, 2)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35642
PNG
(pyrimidylpyrrole, 9a)
Show SMILES Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H22ClN5O2/c1-15-12-27-24(29-19-10-6-5-9-18(19)25)30-22(15)17-11-20(26-13-17)23(32)28-21(14-31)16-7-3-2-4-8-16/h2-13,21,26,31H,14H2,1H3,(H,28,32)(H,27,29,30)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35643
PNG
(pyrimidylpyrrole, 9b)
Show SMILES Cc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C25H25N5O2/c1-16-8-6-7-11-20(16)29-25-27-13-17(2)23(30-25)19-12-21(26-14-19)24(32)28-22(15-31)18-9-4-3-5-10-18/h3-14,22,26,31H,15H2,1-2H3,(H,28,32)(H,27,29,30)/t22-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35645
PNG
(pyrimidylpyrrole, 9d)
Show SMILES Cc1cnc(Nc2ccccc2F)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H22FN5O2/c1-15-12-27-24(29-19-10-6-5-9-18(19)25)30-22(15)17-11-20(26-13-17)23(32)28-21(14-31)16-7-3-2-4-8-16/h2-13,21,26,31H,14H2,1H3,(H,28,32)(H,27,29,30)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35649
PNG
(erk000537 | pyrimidylpyrrole, 10b)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(F)c1 |r|
Show InChI InChI=1S/C24H22FN5O2/c1-15-12-27-24(28-19-8-3-2-4-9-19)30-22(15)17-11-20(26-13-17)23(32)29-21(14-31)16-6-5-7-18(25)10-16/h2-13,21,26,31H,14H2,1H3,(H,29,32)(H,27,28,30)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35650
PNG
(pyrimidylpyrrole, 10c)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C24H22ClN5O2/c1-15-12-27-24(28-19-8-3-2-4-9-19)30-22(15)17-11-20(26-13-17)23(32)29-21(14-31)16-6-5-7-18(25)10-16/h2-13,21,26,31H,14H2,1H3,(H,29,32)(H,27,28,30)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35665
PNG
(erk000617 | pyrimidylpyrrole, 11m)
Show SMILES COc1cccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c1OC |r|
Show InChI InChI=1S/C26H26ClN5O4/c1-15-12-29-26(31-19-8-5-9-22(35-2)24(19)36-3)32-23(15)17-11-20(28-13-17)25(34)30-21(14-33)16-6-4-7-18(27)10-16/h4-13,21,28,33H,14H2,1-3H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
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3 -49.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35644
PNG
(erk000524 | pyrimidylpyrrole, 9c)
Show SMILES CCc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C26H27N5O2/c1-3-18-9-7-8-12-21(18)30-26-28-14-17(2)24(31-26)20-13-22(27-15-20)25(33)29-23(16-32)19-10-5-4-6-11-19/h4-15,23,27,32H,3,16H2,1-2H3,(H,29,33)(H,28,30,31)/t23-/m1/s1
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3 -49.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50044295
PNG
(CHEMBL3356884)
Show SMILES COc1cncc(c1)-c1ccc2nc(NC(C)=O)sc2c1
Show InChI InChI=1S/C15H13N3O2S/c1-9(19)17-15-18-13-4-3-10(6-14(13)21-15)11-5-12(20-2)8-16-7-11/h3-8H,1-2H3,(H,17,18,19)
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4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35646
PNG
(erk000506 | pyrimidylpyrrole, 9e)
Show SMILES Cc1cnc(Nc2ccccc2C(F)(F)F)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C25H22F3N5O2/c1-15-12-30-24(32-19-10-6-5-9-18(19)25(26,27)28)33-22(15)17-11-20(29-13-17)23(35)31-21(14-34)16-7-3-2-4-8-16/h2-13,21,29,34H,14H2,1H3,(H,31,35)(H,30,32,33)/t21-/m1/s1
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4 -48.7n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35647
PNG
(erk000636 | pyrimidylpyrrole, 9f)
Show SMILES Cc1cnc(Nc2ccccc2O)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H23N5O3/c1-15-12-26-24(28-18-9-5-6-10-21(18)31)29-22(15)17-11-19(25-13-17)23(32)27-20(14-30)16-7-3-2-4-8-16/h2-13,20,25,30-31H,14H2,1H3,(H,27,32)(H,26,28,29)/t20-/m1/s1
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4 -48.7n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM35649
PNG
(erk000537 | pyrimidylpyrrole, 10b)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(F)c1 |r|
Show InChI InChI=1S/C24H22FN5O2/c1-15-12-27-24(28-19-8-3-2-4-9-19)30-22(15)17-11-20(26-13-17)23(32)29-21(14-31)16-6-5-7-18(25)10-16/h2-13,21,26,31H,14H2,1H3,(H,29,32)(H,27,28,30)/t21-/m1/s1
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5n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35658
PNG
(erk000651 | pyrimidylpyrrole, 11f)
Show SMILES Cc1cnc(Nc2ccc(Cl)cc2F)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(26)9-18(19)27)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
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5 -48.2n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50044279
PNG
(CHEMBL3356897)
Show SMILES COc1cncc(c1)-c1ccc2nc(NC(=O)NCCc3c[nH]cn3)sc2c1
Show InChI InChI=1S/C19H18N6O2S/c1-27-15-6-13(8-20-10-15)12-2-3-16-17(7-12)28-19(24-16)25-18(26)22-5-4-14-9-21-11-23-14/h2-3,6-11H,4-5H2,1H3,(H,21,23)(H2,22,24,25,26)
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5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35656
PNG
(erk000650 | pyrimidylpyrrole, 11d)
Show SMILES Cc1cc(Cl)ccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H23Cl2N5O2/c1-14-8-19(27)6-7-20(14)31-25-29-11-15(2)23(32-25)17-10-21(28-12-17)24(34)30-22(13-33)16-4-3-5-18(26)9-16/h3-12,22,28,33H,13H2,1-2H3,(H,30,34)(H,29,31,32)/t22-/m1/s1
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5 -48.2n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM15644
PNG
(N-(1-(3-Chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(...)
Show SMILES OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)
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6n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)


Article DOI: 10.1021/jm061381f
BindingDB Entry DOI: 10.7270/Q2BR8QFV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50044294
PNG
(CHEMBL3356885)
Show SMILES CCOc1cncc(c1)-c1ccc2nc(NC(C)=O)sc2c1
Show InChI InChI=1S/C16H15N3O2S/c1-3-21-13-6-12(8-17-9-13)11-4-5-14-15(7-11)22-16(19-14)18-10(2)20/h4-9H,3H2,1-2H3,(H,18,19,20)
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6n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50044281
PNG
(CHEMBL3356895)
Show SMILES COc1cncc(c1)-c1ccc2nc(NC(=O)NCC(=O)NCC(F)(F)F)sc2c1
Show InChI InChI=1S/C18H16F3N5O3S/c1-29-12-4-11(6-22-7-12)10-2-3-13-14(5-10)30-17(25-13)26-16(28)23-8-15(27)24-9-18(19,20)21/h2-7H,8-9H2,1H3,(H,24,27)(H2,23,25,26,28)
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6n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50044283
PNG
(CHEMBL3356893)
Show SMILES CCNC(=O)Nc1nc2ccc(cc2s1)-c1cncc(OC)c1
Show InChI InChI=1S/C16H16N4O2S/c1-3-18-15(21)20-16-19-13-5-4-10(7-14(13)23-16)11-6-12(22-2)9-17-8-11/h4-9H,3H2,1-2H3,(H2,18,19,20,21)
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7n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50042924
PNG
(CHEMBL1229535)
Show SMILES CC(=O)\N=c1\[nH]c(C)c(s1)-c1ccc(Cl)c(c1)S(=O)(=O)NCCO
Show InChI InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)
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7n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-gamma (unknown origin)


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM15643
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-N-(1-(3,5-d...)
Show SMILES OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H17Cl3N4O2/c23-15-3-1-2-12(4-15)18-10-27-29-21(18)14-7-19(26-9-14)22(31)28-20(11-30)13-5-16(24)8-17(25)6-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)
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7n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)


Article DOI: 10.1021/jm061381f
BindingDB Entry DOI: 10.7270/Q2BR8QFV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM35641
PNG
(erk000040 | pyrimidylpyrrole, 2)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/m1/s1
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7n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50044281
PNG
(CHEMBL3356895)
Show SMILES COc1cncc(c1)-c1ccc2nc(NC(=O)NCC(=O)NCC(F)(F)F)sc2c1
Show InChI InChI=1S/C18H16F3N5O3S/c1-29-12-4-11(6-22-7-12)10-2-3-13-14(5-10)30-17(25-13)26-16(28)23-8-15(27)24-9-18(19,20)21/h2-7H,8-9H2,1H3,(H,24,27)(H2,23,25,26,28)
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7n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-alpha (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50044278
PNG
(CHEMBL3356898)
Show SMILES COc1cncc(c1)-c1ccc2nc(NC(=O)NCCc3cn(C)cn3)sc2c1
Show InChI InChI=1S/C20H20N6O2S/c1-26-11-15(23-12-26)5-6-22-19(27)25-20-24-17-4-3-13(8-18(17)29-20)14-7-16(28-2)10-21-9-14/h3-4,7-12H,5-6H2,1-2H3,(H2,22,24,25,27)
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7n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50044284
PNG
(CHEMBL3356892)
Show SMILES COc1cncc(c1)-c1ccc2nc(NC(=O)N(C)C)sc2c1
Show InChI InChI=1S/C16H16N4O2S/c1-20(2)16(21)19-15-18-13-5-4-10(7-14(13)23-15)11-6-12(22-3)9-17-8-11/h4-9H,1-3H3,(H,18,19,21)
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9n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM35664
PNG
(erk000628 | pyrimidylpyrrole, 11l)
Show SMILES Cc1cnc(Nc2cccc3OCCOc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C26H24ClN5O4/c1-15-12-29-26(31-19-6-3-7-22-24(19)36-9-8-35-22)32-23(15)17-11-20(28-13-17)25(34)30-21(14-33)16-4-2-5-18(27)10-16/h2-7,10-13,21,28,33H,8-9,14H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
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11n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50044296
PNG
(CHEMBL3356883)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cncc(C)c1
Show InChI InChI=1S/C15H13N3OS/c1-9-5-12(8-16-7-9)11-3-4-13-14(6-11)20-15(18-13)17-10(2)19/h3-8H,1-2H3,(H,17,18,19)
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13n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50439713
PNG
(CHEMBL2418943)
Show SMILES COc1cc(cnc1N)-c1ccc2nc(NC(C)=O)sc2c1
Show InChI InChI=1S/C15H14N4O2S/c1-8(20)18-15-19-11-4-3-9(6-13(11)22-15)10-5-12(21-2)14(16)17-7-10/h3-7H,1-2H3,(H2,16,17)(H,18,19,20)
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13n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35661
PNG
(erk000595 | pyrimidylpyrrole, 11i)
Show SMILES Cc1cnc(Nc2cccc3CCCCc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C28H28ClN5O2/c1-17-14-31-28(33-23-11-5-7-18-6-2-3-10-22(18)23)34-26(17)20-13-24(30-15-20)27(36)32-25(16-35)19-8-4-9-21(29)12-19/h4-5,7-9,11-15,25,30,35H,2-3,6,10,16H2,1H3,(H,32,36)(H,31,33,34)/t25-/m1/s1
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13 -45.8n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM15638
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-N-(1-(4-chl...)
Show SMILES OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H18Cl2N4O2/c23-16-6-4-13(5-7-16)20(12-29)27-22(30)19-9-15(10-25-19)21-18(11-26-28-21)14-2-1-3-17(24)8-14/h1-11,20,25,29H,12H2,(H,26,28)(H,27,30)
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14n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)


Article DOI: 10.1021/jm061381f
BindingDB Entry DOI: 10.7270/Q2BR8QFV
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM35662
PNG
(pyrimidylpyrrole, 11j)
Show SMILES Cc1cnc(Nc2cccc3OCOc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H22ClN5O4/c1-14-10-28-25(30-18-6-3-7-21-23(18)35-13-34-21)31-22(14)16-9-19(27-11-16)24(33)29-20(12-32)15-4-2-5-17(26)8-15/h2-11,20,27,32H,12-13H2,1H3,(H,29,33)(H,28,30,31)/t20-/m1/s1
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15n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35664
PNG
(erk000628 | pyrimidylpyrrole, 11l)
Show SMILES Cc1cnc(Nc2cccc3OCCOc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C26H24ClN5O4/c1-15-12-29-26(31-19-6-3-7-22-24(19)36-9-8-35-22)32-23(15)17-11-20(28-13-17)25(34)30-21(14-33)16-4-2-5-18(27)10-16/h2-7,10-13,21,28,33H,8-9,14H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
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15 -45.4n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM35641
PNG
(erk000040 | pyrimidylpyrrole, 2)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/m1/s1
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15n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM35641
PNG
(erk000040 | pyrimidylpyrrole, 2)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/m1/s1
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16n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50044284
PNG
(CHEMBL3356892)
Show SMILES COc1cncc(c1)-c1ccc2nc(NC(=O)N(C)C)sc2c1
Show InChI InChI=1S/C16H16N4O2S/c1-20(2)16(21)19-15-18-13-5-4-10(7-14(13)23-15)11-6-12(22-3)9-17-8-11/h4-9H,1-3H3,(H,18,19,21)
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16n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-alpha (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 58: 517-21 (2015)


Article DOI: 10.1021/jm500362j
BindingDB Entry DOI: 10.7270/Q2K35W9M
More data for this
Ligand-Target Pair
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