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BDBM50358204 CHEMBL1922094

SMILES: C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1

InChI Key: InChIKey=YOVVNQKCSKSHKT-GGYSOQFKNA-N

Data: 3 KI  13 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 16 hits for monomerid = 50358204   
Target
(Institution)
LigandTarget
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
PI3-kinase class I


(Homo sapiens (human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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5n/an/an/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha (unknown origin) using dioctanoylglycerol-PIP2 as substrate incubated for 30 mins in presence of TAMRA-PIP3 by fl...


ACS Med Chem Lett 7: 351-6 (2016)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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17n/an/an/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR (1360 to 2549 residues) expressed in insect cells assessed as inhibition of GFP-labeled 4-EBP1 phosphorylation a...


ACS Med Chem Lett 7: 351-6 (2016)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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17n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 measured after 30 mins by fluo...


J Med Chem 54: 7579-87 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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n/an/a 134n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of Syk


J Med Chem 54: 7579-87 (2011)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 3-kinase C2 alpha (PIK3C2A)


(Homo sapiens (Human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PIKKC2alpha


J Med Chem 54: 7579-87 (2011)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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n/an/a 4.80n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polar...


J Med Chem 54: 7579-87 (2011)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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n/an/a 27n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3K subunit p110beta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polari...


J Med Chem 54: 7579-87 (2011)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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PubMed
n/an/a 6.70n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3K subunit p110delta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polar...


J Med Chem 54: 7579-87 (2011)

More data for this
Ligand-Target Pair
Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide


(Homo sapiens (human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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n/an/a 794n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PIKKC2beta by scintillation proximity assay


J Med Chem 54: 7579-87 (2011)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase catalytic subunit type 3


(Homo sapiens (human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of VPS34 by scintillation proximity assay


J Med Chem 54: 7579-87 (2011)

More data for this
Ligand-Target Pair
PI4KA/PI4KAP2


(Homo sapiens)
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI4Kalpha


J Med Chem 54: 7579-87 (2011)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta (PIK4KB)


(Homo sapiens (Human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI4Kbeta


J Med Chem 54: 7579-87 (2011)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 9 (MLK1)


(Homo sapiens (Human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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n/an/a 232n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of Mlk1


J Med Chem 54: 7579-87 (2011)

More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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n/an/a 697n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of Fgr


J Med Chem 54: 7579-87 (2011)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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n/an/a 36n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PIK3 gamma-mediated Akt phosphorylation at Ser473 in human PC3 cells by ELISA


J Med Chem 54: 7579-87 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PI3-kinase class I


(Homo sapiens (human))
BDBM50358204
PNG
(CHEMBL1922094)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1 |r|
Show InChI InChI=1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/s2
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n/an/a 14n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PIK3 gamma-mediated Akt phosphorylation at Ser473 in human PC3 cells by ELISA


J Med Chem 54: 7579-87 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)