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BDBM50067535 CHEMBL3401986

SMILES: CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12

InChI Key: InChIKey=FQAOJJZIGINGIO-NJKLSPOMNA-N

Data: 17 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50067535   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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230n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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1.10E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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1.40E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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2.50E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SRC (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2/Rho-kinase (ROCK I)


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase 3


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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>4.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of JNK3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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>4.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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>4.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of MET (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SYK (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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>4.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PKAa (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50067535
PNG
(CHEMBL3401986)
Show SMILES CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Show InChI InChI=1/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/s2
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Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair