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BDBM35577 pyrazolo pyrimidine, 12

SMILES: OCCOC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(Cc4cccnc4)CC3)c2n1

InChI Key: InChIKey=DAYJDLKGFSGOQF-UHFFFAOYSA-N

Data: 4 IC50

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 4 hits for monomerid = 35577   
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))
BDBM35577
PNG
(pyrazolo pyrimidine, 12)
Show SMILES OCCOC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(Cc4cccnc4)CC3)c2n1
Show InChI InChI=1S/C29H34N8O4/c38-14-17-41-29(39)32-23-5-3-22(4-6-23)26-33-27(36-12-15-40-16-13-36)25-19-31-37(28(25)34-26)24-7-10-35(11-8-24)20-21-2-1-9-30-18-21/h1-6,9,18-19,24,38H,7-8,10-17,20H2,(H,32,39)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.5n/an/an/an/a7.423



Wyeth Research



Assay Description
The enzyme was assayed in DELFIA format using purified FLAG-TOR in kinase buffer containing ATP and His6-S6K in the presence of inhibitor compounds. ...


J Med Chem 52: 5013-6 (2009)


Article DOI: 10.1021/jm900851f
BindingDB Entry DOI: 10.7270/Q2SJ1HZD
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM35577
PNG
(pyrazolo pyrimidine, 12)
Show SMILES OCCOC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(Cc4cccnc4)CC3)c2n1
Show InChI InChI=1S/C29H34N8O4/c38-14-17-41-29(39)32-23-5-3-22(4-6-23)26-33-27(36-12-15-40-16-13-36)25-19-31-37(28(25)34-26)24-7-10-35(11-8-24)20-21-2-1-9-30-18-21/h1-6,9,18-19,24,38H,7-8,10-17,20H2,(H,32,39)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells


J Med Chem 52: 8010-24 (2009)


Article DOI: 10.1021/jm9013828
BindingDB Entry DOI: 10.7270/Q28W3DGF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM35577
PNG
(pyrazolo pyrimidine, 12)
Show SMILES OCCOC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(Cc4cccnc4)CC3)c2n1
Show InChI InChI=1S/C29H34N8O4/c38-14-17-41-29(39)32-23-5-3-22(4-6-23)26-33-27(36-12-15-40-16-13-36)25-19-31-37(28(25)34-26)24-7-10-35(11-8-24)20-21-2-1-9-30-18-21/h1-6,9,18-19,24,38H,7-8,10-17,20H2,(H,32,39)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 284n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha by DELFIA assay


J Med Chem 52: 8010-24 (2009)


Article DOI: 10.1021/jm9013828
BindingDB Entry DOI: 10.7270/Q28W3DGF
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (Human))
BDBM35577
PNG
(pyrazolo pyrimidine, 12)
Show SMILES OCCOC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(Cc4cccnc4)CC3)c2n1
Show InChI InChI=1S/C29H34N8O4/c38-14-17-41-29(39)32-23-5-3-22(4-6-23)26-33-27(36-12-15-40-16-13-36)25-19-31-37(28(25)34-26)24-7-10-35(11-8-24)20-21-2-1-9-30-18-21/h1-6,9,18-19,24,38H,7-8,10-17,20H2,(H,32,39)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 284n/an/an/an/an/a25



Wyeth Research



Assay Description
Inhibition of PI3K enzyme activity is measured in a microtiter plate-based fluorescence polarization (FP) assay.


J Med Chem 52: 5013-6 (2009)


Article DOI: 10.1021/jm900851f
BindingDB Entry DOI: 10.7270/Q2SJ1HZD
More data for this
Ligand-Target Pair