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BDBM50527622 CHEMBL4550648

SMILES: CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1

InChI Key: InChIKey=CXTUBZFXIDPAQC-FQEVSTJZSA-N

Data: 5 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 5 hits for monomerid = 50527622   
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 delta isoform


(Homo sapiens (Human))
BDBM50527622
PNG
(CHEMBL4550648)
Show SMILES CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C28H31N9O3/c1-2-20(32-25-19(16-29)24(30)34-28(31)35-25)26-33-21-14-9-11-17(10-5-3-8-15-22(38)36-40)23(21)27(39)37(26)18-12-6-4-7-13-18/h4,6-7,9,11-14,20,40H,2-3,5,8,10,15H2,1H3,(H,36,38)(H5,30,31,32,34,35)/t20-/m0/s1
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PC sid
UniChem
Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex ...


J Med Chem 63: 4256-4292 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00193
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50527622
PNG
(CHEMBL4550648)
Show SMILES CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C28H31N9O3/c1-2-20(32-25-19(16-29)24(30)34-28(31)35-25)26-33-21-14-9-11-17(10-5-3-8-15-22(38)36-40)23(21)27(39)37(26)18-12-6-4-7-13-18/h4,6-7,9,11-14,20,40H,2-3,5,8,10,15H2,1H3,(H,36,38)(H5,30,31,32,34,35)/t20-/m0/s1
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PC sid
UniChem
Article
PubMed
n/an/a 33n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kbeta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex u...


J Med Chem 63: 4256-4292 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00193
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50527622
PNG
(CHEMBL4550648)
Show SMILES CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C28H31N9O3/c1-2-20(32-25-19(16-29)24(30)34-28(31)35-25)26-33-21-14-9-11-17(10-5-3-8-15-22(38)36-40)23(21)27(39)37(26)18-12-6-4-7-13-18/h4,6-7,9,11-14,20,40H,2-3,5,8,10,15H2,1H3,(H,36,38)(H5,30,31,32,34,35)/t20-/m0/s1
PDB
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex ...


J Med Chem 63: 4256-4292 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00193
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50527622
PNG
(CHEMBL4550648)
Show SMILES CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C28H31N9O3/c1-2-20(32-25-19(16-29)24(30)34-28(31)35-25)26-33-21-14-9-11-17(10-5-3-8-15-22(38)36-40)23(21)27(39)37(26)18-12-6-4-7-13-18/h4,6-7,9,11-14,20,40H,2-3,5,8,10,15H2,1H3,(H,36,38)(H5,30,31,32,34,35)/t20-/m0/s1
PDB
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KEGG

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antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 52n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex ...


J Med Chem 63: 4256-4292 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00193
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 6


(Homo sapiens (Human))
BDBM50527622
PNG
(CHEMBL4550648)
Show SMILES CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C28H31N9O3/c1-2-20(32-25-19(16-29)24(30)34-28(31)35-25)26-33-21-14-9-11-17(10-5-3-8-15-22(38)36-40)23(21)27(39)37(26)18-12-6-4-7-13-18/h4,6-7,9,11-14,20,40H,2-3,5,8,10,15H2,1H3,(H,36,38)(H5,30,31,32,34,35)/t20-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 69n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic pep...


J Med Chem 63: 4256-4292 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00193
More data for this
Ligand-Target Pair