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Compile Data Set for Download or QSAR

Found 140 hits with Last Name = 'messersmith' and Initial = 'd'   
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))
BDBM50093352
PNG
(CHEMBL3586678)
Show SMILES COc1cncc(n1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C19H22F2N8O2S/c1-31-17-7-22-6-16(26-17)29-5-3-13-14(9-29)32-19(25-13)27-18(30)23-4-2-12-8-28(11-24-12)10-15(20)21/h6-8,11,15H,2-5,9-10H2,1H3,(H2,23,25,27,30)
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0.00200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093355
PNG
(CHEMBL3586677)
Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C20H23F2N7O2S/c1-31-15-6-14(7-23-8-15)29-5-3-16-17(10-29)32-20(26-16)27-19(30)24-4-2-13-9-28(12-25-13)11-18(21)22/h6-9,12,18H,2-5,10-11H2,1H3,(H2,24,26,27,30)
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0.00300n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093351
PNG
(CHEMBL3585362)
Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31)
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0.00300n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093356
PNG
(CHEMBL3586676)
Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CCF)cn3)sc2C1
Show InChI InChI=1S/C20H24FN7O2S/c1-30-16-8-15(9-22-10-16)28-6-3-17-18(12-28)31-20(25-17)26-19(29)23-5-2-14-11-27(7-4-21)13-24-14/h8-11,13H,2-7,12H2,1H3,(H2,23,25,26,29)
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0.00600n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093354
PNG
(CHEMBL3586679)
Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)(F)F)cn3)sc2C1
Show InChI InChI=1S/C20H22F3N7O2S/c1-32-15-6-14(7-24-8-15)30-5-3-16-17(10-30)33-19(27-16)28-18(31)25-4-2-13-9-29(12-26-13)11-20(21,22)23/h6-9,12H,2-5,10-11H2,1H3,(H2,25,27,28,31)
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0.00900n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093395
PNG
(CHEMBL3586674)
Show SMILES CCCn1cnc(CCNC(=O)Nc2nc3CCN(Cc3s2)c2cncc(OC)c2)c1
Show InChI InChI=1S/C21H27N7O2S/c1-3-7-27-12-15(24-14-27)4-6-23-20(29)26-21-25-18-5-8-28(13-19(18)31-21)16-9-17(30-2)11-22-10-16/h9-12,14H,3-8,13H2,1-2H3,(H2,23,25,26,29)
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0.0100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093417
PNG
(CHEMBL3586672)
Show SMILES CCCOCCNC(=O)Nc1nc2CCN(Cc2s1)c1cncc(OC)c1
Show InChI InChI=1S/C18H25N5O3S/c1-3-7-26-8-5-20-17(24)22-18-21-15-4-6-23(12-16(15)27-18)13-9-14(25-2)11-19-10-13/h9-11H,3-8,12H2,1-2H3,(H2,20,21,22,24)
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0.0110n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093437
PNG
(CHEMBL3586668)
Show SMILES COc1cc(cnc1OC)N1CCc2nc(NC(C)=O)sc2C1
Show InChI InChI=1S/C20H32O2/c1-19-7-5-14(21)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12-11-22-18(12)20/h12-18,21H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,17+,18+,19+,20+/m1/s1
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0.0130n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093399
PNG
(CHEMBL3586673)
Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(cn3)C(C)C)sc2C1
Show InChI InChI=1S/C21H27N7O2S/c1-14(2)28-11-15(24-13-28)4-6-23-20(29)26-21-25-18-5-7-27(12-19(18)31-21)16-8-17(30-3)10-22-9-16/h8-11,13-14H,4-7,12H2,1-3H3,(H2,23,25,26,29)
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0.0160n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093434
PNG
(CHEMBL3586670)
Show SMILES COc1cncc(n1)N1CCc2nc(NC(C)=O)sc2C1
Show InChI InChI=1S/C12H11NO8S2/c1-6(14)13-10-4-8(22(16,17)18)2-7-3-9(23(19,20)21)5-11(15)12(7)10/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)/p-2
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0.0170n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093436
PNG
(CHEMBL3586669)
Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(C)=O)sc2C1
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/p-2/b7-3+,8-4+/t19-,20-/m1/s1
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0.0240n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093353
PNG
(CHEMBL3586680)
Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CCO)cn3)sc2C1
Show InChI InChI=1S/C20H25N7O3S/c1-30-16-8-15(9-21-10-16)27-5-3-17-18(12-27)31-20(24-17)25-19(29)22-4-2-14-11-26(6-7-28)13-23-14/h8-11,13,28H,2-7,12H2,1H3,(H2,22,24,25,29)
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0.0250n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093391
PNG
(CHEMBL3586675)
Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CC(C)C)cn3)sc2C1
Show InChI InChI=1S/C22H29N7O2S/c1-15(2)11-28-12-16(25-14-28)4-6-24-21(30)27-22-26-19-5-7-29(13-20(19)32-22)17-8-18(31-3)10-23-9-17/h8-10,12,14-15H,4-7,11,13H2,1-3H3,(H2,24,26,27,30)
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0.0340n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093439
PNG
(CHEMBL3586666)
Show SMILES COc1cncc(c1)N1CCc2nc(NC(C)=O)sc2C1
Show InChI InChI=1S/C19H30O2/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16-17(19)21-16/h11-17,20H,3-10H2,1-2H3/t11-,12+,13+,14-,15-,16+,17+,18-,19-/m0/s1
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0.0480n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093419
PNG
(CHEMBL3586671)
Show SMILES CCNC(=O)Nc1nc2CCN(Cc2s1)c1cncc(OC)c1
Show InChI InChI=1S/C15H19N5O2S/c1-3-17-14(21)19-15-18-12-4-5-20(9-13(12)23-15)10-6-11(22-2)8-16-7-10/h6-8H,3-5,9H2,1-2H3,(H2,17,18,19,21)
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0.0660n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093440
PNG
(CHEMBL3586665)
Show SMILES CC(=O)Nc1nc2CCN(Cc2s1)c1cccnc1
Show InChI InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13?,14-,15?,16-,17?,19?,20+,21-/m1/s1
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0.157n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093438
PNG
(CHEMBL3586667)
Show SMILES COc1ccc(cn1)N1CCc2nc(NC(C)=O)sc2C1
Show InChI InChI=1S/C20H31NO/c1-19-9-7-15(22)11-13(19)3-5-16-17-6-4-14(12-21)20(17,2)10-8-18(16)19/h13-18,22H,3-11H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-,20-/m0/s1
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0.330n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50378535
PNG
(CHEMBL1204012)
Show SMILES CCN(CC)C(=O)C1CCCN(C1)c1cc(ncn1)-c1c(N)nn2cccnc12
Show InChI InChI=1S/C20H26N8O/c1-3-26(4-2)20(29)14-7-5-9-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-10-6-8-22-19(17)28/h6,8,10-11,13-14H,3-5,7,9,12H2,1-2H3,(H2,21,25)
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7n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50303076
PNG
((R)-3-(6-(1-(4-fluorophenyl)-2-methylpropylamino)p...)
Show SMILES CC(C)[C@@H](Nc1cc(ncn1)-c1c(N)nn2cccnc12)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C20H20FN7/c1-12(2)18(13-4-6-14(21)7-5-13)26-16-10-15(24-11-25-16)17-19(22)27-28-9-3-8-23-20(17)28/h3-12,18H,1-2H3,(H2,22,27)(H,24,25,26)/t18-/m1/s1
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160n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50378535
PNG
(CHEMBL1204012)
Show SMILES CCN(CC)C(=O)C1CCCN(C1)c1cc(ncn1)-c1c(N)nn2cccnc12
Show InChI InChI=1S/C20H26N8O/c1-3-26(4-2)20(29)14-7-5-9-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-10-6-8-22-19(17)28/h6,8,10-11,13-14H,3-5,7,9,12H2,1-2H3,(H2,21,25)
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400n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK3 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50093352
PNG
(CHEMBL3586678)
Show SMILES COc1cncc(n1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C19H22F2N8O2S/c1-31-17-7-22-6-16(26-17)29-5-3-13-14(9-29)32-19(25-13)27-18(30)23-4-2-12-8-28(11-24-12)10-15(20)21/h6-8,11,15H,2-5,9-10H2,1H3,(H2,23,25,27,30)
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1.30E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of DNAPK (unknown origin) using ATP and PPLSQEAFADLWKKK substrate by radiometric peptide assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50093351
PNG
(CHEMBL3585362)
Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31)
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3.20E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using ATP and polyE4Y substrate by radiometric assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50093352
PNG
(CHEMBL3586678)
Show SMILES COc1cncc(n1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C19H22F2N8O2S/c1-31-17-7-22-6-16(26-17)29-5-3-13-14(9-29)32-19(25-13)27-18(30)23-4-2-12-8-28(11-24-12)10-15(20)21/h6-8,11,15H,2-5,9-10H2,1H3,(H2,23,25,27,30)
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3.60E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of TRKA (unknown origin) using ATP and polyE4Y substrate by radiometric assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50093352
PNG
(CHEMBL3586678)
Show SMILES COc1cncc(n1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C19H22F2N8O2S/c1-31-17-7-22-6-16(26-17)29-5-3-13-14(9-29)32-19(25-13)27-18(30)23-4-2-12-8-28(11-24-12)10-15(20)21/h6-8,11,15H,2-5,9-10H2,1H3,(H2,23,25,27,30)
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) using ATP and GSM peptide substrate by radiometric peptide assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50093351
PNG
(CHEMBL3585362)
Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31)
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) using ATP and GSM peptide substrate by radiometric peptide assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50093352
PNG
(CHEMBL3586678)
Show SMILES COc1cncc(n1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C19H22F2N8O2S/c1-31-17-7-22-6-16(26-17)29-5-3-13-14(9-29)32-19(25-13)27-18(30)23-4-2-12-8-28(11-24-12)10-15(20)21/h6-8,11,15H,2-5,9-10H2,1H3,(H2,23,25,27,30)
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR (unknown origin) using ATP and polyE4Y substrate by radiometric assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50093351
PNG
(CHEMBL3585362)
Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31)
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR (unknown origin) using ATP and polyE4Y substrate by radiometric assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50093352
PNG
(CHEMBL3586678)
Show SMILES COc1cncc(n1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C19H22F2N8O2S/c1-31-17-7-22-6-16(26-17)29-5-3-13-14(9-29)32-19(25-13)27-18(30)23-4-2-12-8-28(11-24-12)10-15(20)21/h6-8,11,15H,2-5,9-10H2,1H3,(H2,23,25,27,30)
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-KIT (unknown origin) using ATP and polyE4Y substrate by radiometric assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50093351
PNG
(CHEMBL3585362)
Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31)
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-KIT (unknown origin) using ATP and polyE4Y substrate by radiometric assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50093352
PNG
(CHEMBL3586678)
Show SMILES COc1cncc(n1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C19H22F2N8O2S/c1-31-17-7-22-6-16(26-17)29-5-3-13-14(9-29)32-19(25-13)27-18(30)23-4-2-12-8-28(11-24-12)10-15(20)21/h6-8,11,15H,2-5,9-10H2,1H3,(H2,23,25,27,30)
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SRC (unknown origin) using ATP and polyE4Y substrate by radiometric assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50093351
PNG
(CHEMBL3585362)
Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31)
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SRC (unknown origin) using ATP and polyE4Y substrate by radiometric assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50093351
PNG
(CHEMBL3585362)
Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31)
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of TRKA (unknown origin) using ATP and polyE4Y substrate by radiometric assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50093352
PNG
(CHEMBL3586678)
Show SMILES COc1cncc(n1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C19H22F2N8O2S/c1-31-17-7-22-6-16(26-17)29-5-3-13-14(9-29)32-19(25-13)27-18(30)23-4-2-12-8-28(11-24-12)10-15(20)21/h6-8,11,15H,2-5,9-10H2,1H3,(H2,23,25,27,30)
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using ATP and polyE4Y substrate by radiometric assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50093351
PNG
(CHEMBL3585362)
Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31)
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin) using ATP and polyE4Y substrate by radiometric assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50093351
PNG
(CHEMBL3585362)
Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31)
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of DNAPK (unknown origin) using ATP and PPLSQEAFADLWKKK substrate by radiometric peptide assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50093352
PNG
(CHEMBL3586678)
Show SMILES COc1cncc(n1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C19H22F2N8O2S/c1-31-17-7-22-6-16(26-17)29-5-3-13-14(9-29)32-19(25-13)27-18(30)23-4-2-12-8-28(11-24-12)10-15(20)21/h6-8,11,15H,2-5,9-10H2,1H3,(H2,23,25,27,30)
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin) using ATP and polyE4Y substrate by radiometric assay


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303070
PNG
((R)-3-(6-(1-(4-fluorophenyl)ethylamino)pyrimidin-4...)
Show SMILES C[C@@H](Nc1cc(ncn1)-c1c(N)nn2cccnc12)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C18H16FN7/c1-11(12-3-5-13(19)6-4-12)24-15-9-14(22-10-23-15)16-17(20)25-26-8-2-7-21-18(16)26/h2-11H,1H3,(H2,20,25)(H,22,23,24)/t11-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303075
PNG
((R)-3-(6-(1-(4-fluorophenyl)butylamino)pyrimidin-4...)
Show SMILES CCC[C@@H](Nc1cc(ncn1)-c1c(N)nn2cccnc12)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C20H20FN7/c1-2-4-15(13-5-7-14(21)8-6-13)26-17-11-16(24-12-25-17)18-19(22)27-28-10-3-9-23-20(18)28/h3,5-12,15H,2,4H2,1H3,(H2,22,27)(H,24,25,26)/t15-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303074
PNG
((R)-3-(6-(1-(4-fluorophenyl)propylamino)pyrimidin-...)
Show SMILES CC[C@@H](Nc1cc(ncn1)-c1c(N)nn2cccnc12)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H18FN7/c1-2-14(12-4-6-13(20)7-5-12)25-16-10-15(23-11-24-16)17-18(21)26-27-9-3-8-22-19(17)27/h3-11,14H,2H2,1H3,(H2,21,26)(H,23,24,25)/t14-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303076
PNG
((R)-3-(6-(1-(4-fluorophenyl)-2-methylpropylamino)p...)
Show SMILES CC(C)[C@@H](Nc1cc(ncn1)-c1c(N)nn2cccnc12)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C20H20FN7/c1-12(2)18(13-4-6-14(21)7-5-13)26-16-10-15(24-11-25-16)17-19(22)27-28-9-3-8-23-20(17)28/h3-12,18H,1-2H3,(H2,22,27)(H,24,25,26)/t18-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303067
PNG
((R)-3-(6-(1-phenylethylamino)pyrimidin-4-yl)pyrazo...)
Show SMILES C[C@@H](Nc1cc(ncn1)-c1c(N)nn2cccnc12)c1ccccc1 |r|
Show InChI InChI=1S/C18H17N7/c1-12(13-6-3-2-4-7-13)23-15-10-14(21-11-22-15)16-17(19)24-25-9-5-8-20-18(16)25/h2-12H,1H3,(H2,19,24)(H,21,22,23)/t12-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303065
PNG
(3-(6-(4-chlorobenzylamino)pyrimidin-4-yl)pyrazolo[...)
Show SMILES Nc1nn2cccnc2c1-c1cc(NCc2ccc(Cl)cc2)ncn1
Show InChI InChI=1S/C17H14ClN7/c18-12-4-2-11(3-5-12)9-21-14-8-13(22-10-23-14)15-16(19)24-25-7-1-6-20-17(15)25/h1-8,10H,9H2,(H2,19,24)(H,21,22,23)
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n/an/a 1.40n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303064
PNG
(3-(6-(4-fluorobenzylamino)pyrimidin-4-yl)pyrazolo[...)
Show SMILES Nc1nn2cccnc2c1-c1cc(NCc2ccc(F)cc2)ncn1
Show InChI InChI=1S/C17H14FN7/c18-12-4-2-11(3-5-12)9-21-14-8-13(22-10-23-14)15-16(19)24-25-7-1-6-20-17(15)25/h1-8,10H,9H2,(H2,19,24)(H,21,22,23)
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n/an/a 1.5n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303057
PNG
(1-(6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimid...)
Show SMILES CCCN(CC(F)(F)F)C(=O)C1CCCN(C1)c1cc(ncn1)-c1c(N)nn2cccnc12
Show InChI InChI=1S/C21H25F3N8O/c1-2-7-31(12-21(22,23)24)20(33)14-5-3-8-30(11-14)16-10-15(27-13-28-16)17-18(25)29-32-9-4-6-26-19(17)32/h4,6,9-10,13-14H,2-3,5,7-8,11-12H2,1H3,(H2,25,29)
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n/an/a 3.10n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303073
PNG
(3-(6-(2-(4-fluorophenyl)pyrrolidin-1-yl)pyrimidin-...)
Show SMILES Nc1nn2cccnc2c1-c1cc(ncn1)N1CCCC1c1ccc(F)cc1
Show InChI InChI=1S/C20H18FN7/c21-14-6-4-13(5-7-14)16-3-1-9-27(16)17-11-15(24-12-25-17)18-19(22)26-28-10-2-8-23-20(18)28/h2,4-8,10-12,16H,1,3,9H2,(H2,22,26)
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n/an/a 3.40n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303078
PNG
(1-(6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimid...)
Show SMILES CCCN(CC)C(=O)C1CCCN(C1)c1cc(ncn1)-c1c(N)nn2cccnc12
Show InChI InChI=1S/C21H28N8O/c1-3-9-27(4-2)21(30)15-7-5-10-28(13-15)17-12-16(24-14-25-17)18-19(22)26-29-11-6-8-23-20(18)29/h6,8,11-12,14-15H,3-5,7,9-10,13H2,1-2H3,(H2,22,26)
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n/an/a 3.60n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303056
PNG
(1-(6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimid...)
Show SMILES CCN(CC(F)(F)F)C(=O)C1CCCN(C1)c1cc(ncn1)-c1c(N)nn2cccnc12
Show InChI InChI=1S/C20H23F3N8O/c1-2-29(11-20(21,22)23)19(32)13-5-3-7-30(10-13)15-9-14(26-12-27-15)16-17(24)28-31-8-4-6-25-18(16)31/h4,6,8-9,12-13H,2-3,5,7,10-11H2,1H3,(H2,24,28)
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n/an/a 4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303058
PNG
(1-(6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimid...)
Show SMILES CCN(CCC(F)(F)F)C(=O)C1CCCN(C1)c1cc(ncn1)-c1c(N)nn2cccnc12
Show InChI InChI=1S/C21H25F3N8O/c1-2-30(10-6-21(22,23)24)20(33)14-5-3-8-31(12-14)16-11-15(27-13-28-16)17-18(25)29-32-9-4-7-26-19(17)32/h4,7,9,11,13-14H,2-3,5-6,8,10,12H2,1H3,(H2,25,29)
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n/an/a 4.60n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303055
PNG
(1-(6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimid...)
Show SMILES CCCN(CCC)C(=O)C1CCCN(C1)c1cc(ncn1)-c1c(N)nn2cccnc12
Show InChI InChI=1S/C22H30N8O/c1-3-9-28(10-4-2)22(31)16-7-5-11-29(14-16)18-13-17(25-15-26-18)19-20(23)27-30-12-6-8-24-21(19)30/h6,8,12-13,15-16H,3-5,7,9-11,14H2,1-2H3,(H2,23,27)
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n/an/a 4.70n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303059
PNG
(3-(6-(benzylamino)pyrimidin-4-yl)pyrazolo[1,5-a]py...)
Show SMILES Nc1nn2cccnc2c1-c1cc(NCc2ccccc2)ncn1
Show InChI InChI=1S/C17H15N7/c18-16-15(17-19-7-4-8-24(17)23-16)13-9-14(22-11-21-13)20-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H2,18,23)(H,20,21,22)
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n/an/a 6n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
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