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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 413.4
BDBM338256

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))
BDBM338256
PNG
(US9751854, Compound I-440 | US9802960, Compound I-...)
Show SMILES Cc1nccc(Nc2cc(ccn2)-c2cncc(OC3CCc4c3cccc4F)c2)n1
Show InChI InChI=1S/C24H20FN5O/c1-15-27-10-8-23(29-15)30-24-12-16(7-9-28-24)17-11-18(14-26-13-17)31-22-6-5-19-20(22)3-2-4-21(19)25/h2-4,7-14,22H,5-6H2,1H3,(H,27,28,29,30)
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UniProtKB/SwissProt

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DrugBank
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PC cid
PC sid
UniChem
US Patent
n/an/a>100n/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))
BDBM338256
PNG
(US9751854, Compound I-440 | US9802960, Compound I-...)
Show SMILES Cc1nccc(Nc2cc(ccn2)-c2cncc(OC3CCc4c3cccc4F)c2)n1
Show InChI InChI=1S/C24H20FN5O/c1-15-27-10-8-23(29-15)30-24-12-16(7-9-28-24)17-11-18(14-26-13-17)31-22-6-5-19-20(22)3-2-4-21(19)25/h2-4,7-14,22H,5-6H2,1H3,(H,27,28,29,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>100n/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