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BDBM50429701 AZD-2014::CHEMBL2336325::US9102670, 1ap

SMILES: CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C

InChI Key: InChIKey=JUSFANSTBFGBAF-RXQGYGPJNA-N

Data: 5 IC50  8 Kd

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 13 hits for monomerid = 50429701   
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
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50429701
PNG
(AZD-2014 | CHEMBL2336325 | US9102670, 1ap)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/s2
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US Patent
n/an/a 20n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM50429701
PNG
(AZD-2014 | CHEMBL2336325 | US9102670, 1ap)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/s2
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Article
PubMed
n/an/an/a 3.40E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50429701
PNG
(AZD-2014 | CHEMBL2336325 | US9102670, 1ap)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/s2
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Article
PubMed
n/an/a 2.80n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant FLAG-tagged mTOR (1362 to 2549) (unknown origin) expressed in HEK293 cells


Bioorg Med Chem Lett 23: 1212-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.019
BindingDB Entry DOI: 10.7270/Q2N29Z97
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50429701
PNG
(AZD-2014 | CHEMBL2336325 | US9102670, 1ap)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/s2
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PubMed
n/an/a 4.75E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 23: 1212-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.019
BindingDB Entry DOI: 10.7270/Q2N29Z97
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50429701
PNG
(AZD-2014 | CHEMBL2336325 | US9102670, 1ap)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/s2
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n/an/a 2.80n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method


Bioorg Med Chem Lett 27: 3117-3122 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.044
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (Human))
BDBM50429701
PNG
(AZD-2014 | CHEMBL2336325 | US9102670, 1ap)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/s2
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n/an/a 3.80E+3n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 m...


Bioorg Med Chem Lett 27: 3117-3122 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.044
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50429701
PNG
(AZD-2014 | CHEMBL2336325 | US9102670, 1ap)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/s2
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n/an/an/a 33n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha (108 to 1068 residues) expressed in mammalian expression system by KINOMEscan assay


J Med Chem 61: 10084-10105 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50429701
PNG
(AZD-2014 | CHEMBL2336325 | US9102670, 1ap)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/s2
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n/an/an/a 1.50E+3n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (108 to 1044 residues) expressed in mammalian expression system by KINOMEscan assay


J Med Chem 61: 10084-10105 (2018)

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


(Homo sapiens (Human))
BDBM50429701
PNG
(AZD-2014 | CHEMBL2336325 | US9102670, 1ap)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/s2
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n/an/an/a>3.00E+4n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibition of human PI4Kbeta (1 to 828 residues) expressed in mammalian expression system by KINOMEscan assay


J Med Chem 61: 10084-10105 (2018)

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


(Homo sapiens (Human))
BDBM50429701
PNG
(AZD-2014 | CHEMBL2336325 | US9102670, 1ap)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/s2
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n/an/an/a 2.30E+4n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibition of human VPS34 (282 to 879 residues) expressed in mammalian expression system by KINOMEscan assay


J Med Chem 61: 10084-10105 (2018)

More data for this
Ligand-Target Pair
PIK3CG/PIK3R1


(Homo sapiens (Human))
BDBM50429701
PNG
(AZD-2014 | CHEMBL2336325 | US9102670, 1ap)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/s2
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n/an/an/a 8.40E+3n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (144 to 1102 residues) expressed in mammalian expression system by KINOMEscan assay


J Med Chem 61: 10084-10105 (2018)

More data for this
Ligand-Target Pair
mTOR/FKBP12A/FKBP12B


(Homo sapiens (Human))
BDBM50429701
PNG
(AZD-2014 | CHEMBL2336325 | US9102670, 1ap)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/s2
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n/an/an/a 0.140n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibition of human mTOR (1382 to 2549 residues) expressed in mammalian expression system by KINOMEscan assay


J Med Chem 61: 10084-10105 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50429701
PNG
(AZD-2014 | CHEMBL2336325 | US9102670, 1ap)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/s2
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n/an/an/a 3.30E+3n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kbeta (118 to 1070 residues) expressed in mammalian expression system by KINOMEscan assay


J Med Chem 61: 10084-10105 (2018)

More data for this
Ligand-Target Pair