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BDBM50067513 CHEMBL3401977

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

InChI Key: InChIKey=YQXSREGMIKNZEU-IOIASQMQNA-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 = 50067513   
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))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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120n/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
Rho-associated protein kinase 2/Rho-kinase (ROCK I)


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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250n/an/an/an/an/an/an/an/a



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
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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320n/an/an/an/an/an/an/an/a



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 gamma isoform


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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400n/an/an/an/an/an/an/an/a



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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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620n/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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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850n/an/an/an/an/an/an/an/a



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 delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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3.10E+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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/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 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
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/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 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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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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
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/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
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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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 receptor FLT3


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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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
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/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
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/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
c-Jun N-terminal kinase 3


(Homo sapiens (Human))
BDBM50067513
PNG
(CHEMBL3401977)
Show SMILES OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.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/C21H24F2N5O3P/c22-13-7-15-16(9-25-19(15)24-8-13)20-26-10-17(23)21(28-20)27-18-12-3-1-11(2-4-12)14(18)5-6-32(29,30)31/h7-12,14,18H,1-6H2,(H,24,25)(H,26,27,28)(H2,29,30,31)/t11?,12?,14-,18-/s2
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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