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BDBM50067533 CHEMBL3401984

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

InChI Key: InChIKey=VAPOMSIOLKMAIW-DBPFDUESSA-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 = 50067533   
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))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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78n/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 receptor FLT3


(Homo sapiens (Human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/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 (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))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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230n/an/an/an/an/an/an/an/a



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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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390n/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
Serine/threonine-protein kinase PLK1


(Homo sapiens (human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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510n/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))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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710n/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
Rho-associated protein kinase 2/Rho-kinase (ROCK I)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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1.50E+3n/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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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1.60E+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
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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2.40E+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))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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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 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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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2.60E+3n/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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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2.70E+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
Tyrosine-protein kinase SYK


(Homo sapiens (human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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3.40E+3n/an/an/an/an/an/an/an/a



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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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3.50E+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
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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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 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))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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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
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50067533
PNG
(CHEMBL3401984)
Show SMILES OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12
Show InChI InChI=1S/C21H23F2N5O2/c22-12-5-13-14(7-25-19(13)24-6-12)20-26-8-15(23)21(28-20)27-18-11-3-1-10(2-4-11)17(18)16(30)9-29/h5-8,10-11,16-18,29-30H,1-4,9H2,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-,18+/m1/s1
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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