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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 365.3
BDBM384350

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

Found 4 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
Leucine-rich repeat serine/threonine-protein kinase 2 [G2019S]


(Homo sapiens (Human))
BDBM384350
PNG
(US10590114, No. 35B | US11111235, No. 35B | US1159...)
Show SMILES CCNc1nc(Nc2cn(nc2C)[C@@H]2C[C@@H](C2)C#N)ncc1C(F)(F)F |r,wD:13.13,15.18,(4.7,.38,;3.37,1.15,;3.37,2.69,;2.03,3.46,;.7,2.69,;-.63,3.46,;-1.97,2.69,;-1.97,1.15,;-.72,.25,;-1.2,-1.22,;-2.74,-1.22,;-3.21,.25,;-4.7,.65,;-.43,-2.55,;1.06,-2.95,;.67,-4.46,;-.83,-4.04,;1.44,-5.79,;2.21,-7.13,;-.63,5,;.7,5.77,;2.08,5.03,;3.42,5.8,;4.75,6.57,;2.65,7.13,;4.19,4.47,)|
Show InChI InChI=1S/C16H18F3N7/c1-3-21-14-12(16(17,18)19)7-22-15(24-14)23-13-8-26(25-9(13)2)11-4-10(5-11)6-20/h7-8,10-11H,3-5H2,1-2H3,(H2,21,22,23,24)/t10-,11+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<30n/an/an/an/an/an/a



Universita degli Studi di Firenze



Assay Description
Materials: LRRK2 G2019S enzyme Substrate (LRRKtide) ATP TR-FRET dilution buffer pLRRKtide antibody 384-well...


Bioorg Med Chem Lett 18: 2567-73 (2008)


BindingDB Entry DOI: 10.7270/Q29G5Q4M
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 [G2019S]


(Homo sapiens (Human))
BDBM384350
PNG
(US10590114, No. 35B | US11111235, No. 35B | US1159...)
Show SMILES CCNc1nc(Nc2cn(nc2C)[C@@H]2C[C@@H](C2)C#N)ncc1C(F)(F)F |r,wD:13.13,15.18,(4.7,.38,;3.37,1.15,;3.37,2.69,;2.03,3.46,;.7,2.69,;-.63,3.46,;-1.97,2.69,;-1.97,1.15,;-.72,.25,;-1.2,-1.22,;-2.74,-1.22,;-3.21,.25,;-4.7,.65,;-.43,-2.55,;1.06,-2.95,;.67,-4.46,;-.83,-4.04,;1.44,-5.79,;2.21,-7.13,;-.63,5,;.7,5.77,;2.08,5.03,;3.42,5.8,;4.75,6.57,;2.65,7.13,;4.19,4.47,)|
Show InChI InChI=1S/C16H18F3N7/c1-3-21-14-12(16(17,18)19)7-22-15(24-14)23-13-8-26(25-9(13)2)11-4-10(5-11)6-20/h7-8,10-11H,3-5H2,1-2H3,(H2,21,22,23,24)/t10-,11+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<30n/an/an/an/an/an/a


TBA

Assay Description
Compounds were prepared by initially diluting to 1 mM with DMSO. 35 μL of reference compound solution, 35 μL of test compound solution, and...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SJ1QJH
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 [G2019S]


(Homo sapiens (Human))
BDBM384350
PNG
(US10590114, No. 35B | US11111235, No. 35B | US1159...)
Show SMILES CCNc1nc(Nc2cn(nc2C)[C@@H]2C[C@@H](C2)C#N)ncc1C(F)(F)F |r,wD:13.13,15.18,(4.7,.38,;3.37,1.15,;3.37,2.69,;2.03,3.46,;.7,2.69,;-.63,3.46,;-1.97,2.69,;-1.97,1.15,;-.72,.25,;-1.2,-1.22,;-2.74,-1.22,;-3.21,.25,;-4.7,.65,;-.43,-2.55,;1.06,-2.95,;.67,-4.46,;-.83,-4.04,;1.44,-5.79,;2.21,-7.13,;-.63,5,;.7,5.77,;2.08,5.03,;3.42,5.8,;4.75,6.57,;2.65,7.13,;4.19,4.47,)|
Show InChI InChI=1S/C16H18F3N7/c1-3-21-14-12(16(17,18)19)7-22-15(24-14)23-13-8-26(25-9(13)2)11-4-10(5-11)6-20/h7-8,10-11H,3-5H2,1-2H3,(H2,21,22,23,24)/t10-,11+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<30n/an/an/an/an/an/a


TBA

Assay Description
Materials:LRRK2 G2019S enzymeSubstrate (LRRKtide)ATPTR-FRET dilution bufferpLRRKtide antibody384-well assay plateDMSOEnzyme Reaction Conditions50 mM ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84G2S
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM384350
PNG
(US10590114, No. 35B | US11111235, No. 35B | US1159...)
Show SMILES CCNc1nc(Nc2cn(nc2C)[C@@H]2C[C@@H](C2)C#N)ncc1C(F)(F)F |r,wD:13.13,15.18,(4.7,.38,;3.37,1.15,;3.37,2.69,;2.03,3.46,;.7,2.69,;-.63,3.46,;-1.97,2.69,;-1.97,1.15,;-.72,.25,;-1.2,-1.22,;-2.74,-1.22,;-3.21,.25,;-4.7,.65,;-.43,-2.55,;1.06,-2.95,;.67,-4.46,;-.83,-4.04,;1.44,-5.79,;2.21,-7.13,;-.63,5,;.7,5.77,;2.08,5.03,;3.42,5.8,;4.75,6.57,;2.65,7.13,;4.19,4.47,)|
Show InChI InChI=1S/C16H18F3N7/c1-3-21-14-12(16(17,18)19)7-22-15(24-14)23-13-8-26(25-9(13)2)11-4-10(5-11)6-20/h7-8,10-11H,3-5H2,1-2H3,(H2,21,22,23,24)/t10-,11+
PDB

KEGG

UniProtKB/SwissProt

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



Denali Therapautics Inc.

US Patent


Assay Description
Materials: LRRK2 G2019S enzyme Substrate (LRRKtide) ATP TR-FRET dilution buffer pLRRKtide antibody 384-well...


US Patent US10590114 (2020)


BindingDB Entry DOI: 10.7270/Q2DJ5JNW
More data for this
Ligand-Target Pair