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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 476.3
BDBM338181

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Phosphatidylinositol 3-kinase catalytic subunit type 3


(Homo sapiens (Human))
BDBM338181
PNG
(US9751854, Compound I-362 | US9802960, Compound I-...)
Show SMILES CC(=O)Nc1cc(ccn1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C#N)c1C
Show InChI InChI=1S/C20H15Cl2N5O3S/c1-11-15(14-5-6-24-18(8-14)26-12(2)28)10-25-20(22)19(11)27-31(29,30)17-4-3-13(9-23)7-16(17)21/h3-8,10,27H,1-2H3,(H,24,26,28)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 30n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
100 nL compounds in DMSO are added to wells of a 384 well microtitre plate (Greiner 780076). At room temperature: 5 ul VPS34 reaction buffer (Invitro...


US Patent US9802960 (2017)


BindingDB Entry DOI: 10.7270/Q2D79DJ9
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase catalytic subunit type 3


(Homo sapiens (Human))
BDBM338181
PNG
(US9751854, Compound I-362 | US9802960, Compound I-...)
Show SMILES CC(=O)Nc1cc(ccn1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C#N)c1C
Show InChI InChI=1S/C20H15Cl2N5O3S/c1-11-15(14-5-6-24-18(8-14)26-12(2)28)10-25-20(22)19(11)27-31(29,30)17-4-3-13(9-23)7-16(17)21/h3-8,10,27H,1-2H3,(H,24,26,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 30n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
100 nL compounds in DMSO are added to wells of a 384 well microtitre plate (Greiner 780076). At room temperature: 5 ul VPS34 reaction buffer (Invitro...


US Patent US9751854 (2017)


BindingDB Entry DOI: 10.7270/Q2KS6TNJ
More data for this
Ligand-Target Pair