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BDBM198006 US9221795, 1

SMILES: C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1

InChI Key: InChIKey=XJFBDHGCAVAKJA-JTQLQIEISA-N

Data: 1 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 6 hits for monomerid = 198006   
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))
BDBM198006
PNG
(US9221795, 1)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1 |r|
Show InChI InChI=1S/C20H16ClN9O/c1-10(26-17-12(8-22)16(23)28-20(24)29-17)18-27-14-6-2-5-13(21)15(14)19(31)30(18)11-4-3-7-25-9-11/h2-7,9-10H,1H3,(H5,23,24,26,28,29)/t10-/m0/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
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AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/an/an/an/a7.4n/a



Gilead Sciences, Inc.

US Patent


Assay Description
Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were pu...


US Patent US9221795 (2015)


BindingDB Entry DOI: 10.7270/Q29C6W8T
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM198006
PNG
(US9221795, 1)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1 |r|
Show InChI InChI=1S/C20H16ClN9O/c1-10(26-17-12(8-22)16(23)28-20(24)29-17)18-27-14-6-2-5-13(21)15(14)19(31)30(18)11-4-3-7-25-9-11/h2-7,9-10H,1H3,(H5,23,24,26,28,29)/t10-/m0/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 0.600n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM198006
PNG
(US9221795, 1)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1 |r|
Show InChI InChI=1S/C20H16ClN9O/c1-10(26-17-12(8-22)16(23)28-20(24)29-17)18-27-14-6-2-5-13(21)15(14)19(31)30(18)11-4-3-7-25-9-11/h2-7,9-10H,1H3,(H5,23,24,26,28,29)/t10-/m0/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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antibodypedia
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AffyNet 
PC cid
PC sid
UniChem
n/an/an/an/a 0.900n/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM198006
PNG
(US9221795, 1)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1 |r|
Show InChI InChI=1S/C20H16ClN9O/c1-10(26-17-12(8-22)16(23)28-20(24)29-17)18-27-14-6-2-5-13(21)15(14)19(31)30(18)11-4-3-7-25-9-11/h2-7,9-10H,1H3,(H5,23,24,26,28,29)/t10-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 100n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM198006
PNG
(US9221795, 1)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1 |r|
Show InChI InChI=1S/C20H16ClN9O/c1-10(26-17-12(8-22)16(23)28-20(24)29-17)18-27-14-6-2-5-13(21)15(14)19(31)30(18)11-4-3-7-25-9-11/h2-7,9-10H,1H3,(H5,23,24,26,28,29)/t10-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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AffyNet 
PC cid
PC sid
UniChem
n/an/a 72n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM198006
PNG
(US9221795, 1)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1 |r|
Show InChI InChI=1S/C20H16ClN9O/c1-10(26-17-12(8-22)16(23)28-20(24)29-17)18-27-14-6-2-5-13(21)15(14)19(31)30(18)11-4-3-7-25-9-11/h2-7,9-10H,1H3,(H5,23,24,26,28,29)/t10-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 1.03E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair