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SMILES: C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CNS(C)(=O)=O)c1

InChI Key: InChIKey=PRWMATBSEAQLLL-KRWDZBQOSA-N

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 = 208904   
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 beta isoform


(Homo sapiens (Human))
BDBM208904
PNG
(US9266878, 130a)
Show SMILES C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CNS(C)(=O)=O)c1 |r|
Show InChI InChI=1S/C29H24ClFN8O3S/c1-17(37-27-22(26(32)34-16-35-27)12-11-20-10-9-19(31)15-33-20)28-38-24-8-4-7-23(30)25(24)29(40)39(28)21-6-3-5-18(13-21)14-36-43(2,41)42/h3-10,13,15-17,36H,14H2,1-2H3,(H3,32,34,35,37)/t17-/m0/s1
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US Patent
n/an/a>1.00E+3n/an/an/an/a7.425



Gilead Calistoga LLC

US Patent


Assay Description
PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol,...


US Patent US9266878 (2016)


BindingDB Entry DOI: 10.7270/Q28K77W5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM208904
PNG
(US9266878, 130a)
Show SMILES C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CNS(C)(=O)=O)c1 |r|
Show InChI InChI=1S/C29H24ClFN8O3S/c1-17(37-27-22(26(32)34-16-35-27)12-11-20-10-9-19(31)15-33-20)28-38-24-8-4-7-23(30)25(24)29(40)39(28)21-6-3-5-18(13-21)14-36-43(2,41)42/h3-10,13,15-17,36H,14H2,1-2H3,(H3,32,34,35,37)/t17-/m0/s1
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US Patent
n/an/a>1.00E+3n/an/an/an/a7.425



Gilead Calistoga LLC

US Patent


Assay Description
PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol,...


US Patent US9266878 (2016)


BindingDB Entry DOI: 10.7270/Q28K77W5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM208904
PNG
(US9266878, 130a)
Show SMILES C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CNS(C)(=O)=O)c1 |r|
Show InChI InChI=1S/C29H24ClFN8O3S/c1-17(37-27-22(26(32)34-16-35-27)12-11-20-10-9-19(31)15-33-20)28-38-24-8-4-7-23(30)25(24)29(40)39(28)21-6-3-5-18(13-21)14-36-43(2,41)42/h3-10,13,15-17,36H,14H2,1-2H3,(H3,32,34,35,37)/t17-/m0/s1
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n/an/a>1.00E+3n/an/an/an/a7.425



Gilead Calistoga LLC

US Patent


Assay Description
PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol,...


US Patent US9266878 (2016)


BindingDB Entry DOI: 10.7270/Q28K77W5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM208904
PNG
(US9266878, 130a)
Show SMILES C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CNS(C)(=O)=O)c1 |r|
Show InChI InChI=1S/C29H24ClFN8O3S/c1-17(37-27-22(26(32)34-16-35-27)12-11-20-10-9-19(31)15-33-20)28-38-24-8-4-7-23(30)25(24)29(40)39(28)21-6-3-5-18(13-21)14-36-43(2,41)42/h3-10,13,15-17,36H,14H2,1-2H3,(H3,32,34,35,37)/t17-/m0/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/a7.425



Gilead Calistoga LLC

US Patent


Assay Description
PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol,...


US Patent US9266878 (2016)


BindingDB Entry DOI: 10.7270/Q28K77W5
More data for this
Ligand-Target Pair