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BDBM50393342 CHEMBL2152252

SMILES: CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F

InChI Key: InChIKey=GEYLKEHPEKRUTC-UHFFFAOYSA-N

Data: 30 IC50

PDB links: 1 PDB ID matches this monomer.

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 30 hits for monomerid = 50393342   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a 18n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a 18n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta


J Med Chem 55: 8559-81 (2012)


Article DOI: 10.1021/jm300847w
BindingDB Entry DOI: 10.7270/Q2SN0B47
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a 2.06E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescenc...


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a 690n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescen...


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a 1.73E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of human Erg expressed in CHO cells after 5 mins


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 using phenacetin as substrate after 15 mins by LC/MS/MS analysis


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 using mephenytoin as substrate after 45 mins by LC/MS/MS analysis


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a 2.33E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C8 using paclitaxel as substrate after 45 mins by LC/MS/MS analysis


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a 591n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 using tolbutamide as substrate after 15 mins by LC/MS/MS analysis


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using testosterone as substrate after 15 mins by LC/MS/MS analysis


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>3.60E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of AKT1


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>3.60E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of c-Met


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>3.60E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CDC7


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a 206n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CRAF1


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a 739n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>3.60E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of FGFR1


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>3.60E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of Flt3


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>3.60E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of IRK


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>3.60E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of JAK2


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>3.60E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>3.60E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor subunit B


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>3.60E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of PDK1


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>3.60E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of SRC


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a 623n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of mTOR


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a 773n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma expressed in C5a-stimulated mouse RAW 264.7 cells assessed as inhibition of AKT phosphorylation by ELISA


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>3.60E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>3.60E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CHK1


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using midazolam as substrate after 15 mins by LC/MS/MS analysis


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a>3.60E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CDK1/CyclinB


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50393342
PNG
(CHEMBL2152252)
Show SMILES CNC(=O)c1nc(cnc1N)-c1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(F)c1F
Show InChI InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)
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n/an/a 435n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescen...


J Med Chem 55: 5467-82 (2012)


Article DOI: 10.1021/jm300403a
BindingDB Entry DOI: 10.7270/Q2DF6S9N
More data for this
Ligand-Target Pair