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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 393.3
BDBM384502

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))
BDBM384502
PNG
(US10590114, No. 188 | US11111235, No. 188 | US1159...)
Show SMILES CCNc1nc(Nc2ccnn2[C@@H]2C[C@@H](C2)n2nccn2)ncc1C(F)(F)F |r,wU:12.12,14.17,(7.74,-2.67,;6.41,-1.9,;6.41,-.36,;5.08,.41,;3.74,-.36,;2.41,.41,;1.07,-.36,;1.07,-1.9,;2.32,-2.8,;1.84,-4.26,;.3,-4.26,;-.17,-2.8,;-1.66,-2.4,;-2.43,-1.07,;-3.76,-1.84,;-2.99,-3.17,;-5.25,-1.44,;-5.73,.03,;-7.27,.03,;-7.74,-1.44,;-6.5,-2.34,;2.41,1.95,;3.74,2.72,;5.08,1.95,;6.41,2.72,;6.41,4.26,;7.74,1.95,;7.74,3.49,)|
Show InChI InChI=1S/C16H18F3N9/c1-2-20-14-12(16(17,18)19)9-21-15(26-14)25-13-3-4-22-27(13)10-7-11(8-10)28-23-5-6-24-28/h3-6,9-11H,2,7-8H2,1H3,(H2,20,21,25,26)/t10-,11+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 45n/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))
BDBM384502
PNG
(US10590114, No. 188 | US11111235, No. 188 | US1159...)
Show SMILES CCNc1nc(Nc2ccnn2[C@@H]2C[C@@H](C2)n2nccn2)ncc1C(F)(F)F |r,wU:12.12,14.17,(7.74,-2.67,;6.41,-1.9,;6.41,-.36,;5.08,.41,;3.74,-.36,;2.41,.41,;1.07,-.36,;1.07,-1.9,;2.32,-2.8,;1.84,-4.26,;.3,-4.26,;-.17,-2.8,;-1.66,-2.4,;-2.43,-1.07,;-3.76,-1.84,;-2.99,-3.17,;-5.25,-1.44,;-5.73,.03,;-7.27,.03,;-7.74,-1.44,;-6.5,-2.34,;2.41,1.95,;3.74,2.72,;5.08,1.95,;6.41,2.72,;6.41,4.26,;7.74,1.95,;7.74,3.49,)|
Show InChI InChI=1S/C16H18F3N9/c1-2-20-14-12(16(17,18)19)9-21-15(26-14)25-13-3-4-22-27(13)10-7-11(8-10)28-23-5-6-24-28/h3-6,9-11H,2,7-8H2,1H3,(H2,20,21,25,26)/t10-,11+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 45n/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))
BDBM384502
PNG
(US10590114, No. 188 | US11111235, No. 188 | US1159...)
Show SMILES CCNc1nc(Nc2ccnn2[C@@H]2C[C@@H](C2)n2nccn2)ncc1C(F)(F)F |r,wU:12.12,14.17,(7.74,-2.67,;6.41,-1.9,;6.41,-.36,;5.08,.41,;3.74,-.36,;2.41,.41,;1.07,-.36,;1.07,-1.9,;2.32,-2.8,;1.84,-4.26,;.3,-4.26,;-.17,-2.8,;-1.66,-2.4,;-2.43,-1.07,;-3.76,-1.84,;-2.99,-3.17,;-5.25,-1.44,;-5.73,.03,;-7.27,.03,;-7.74,-1.44,;-6.5,-2.34,;2.41,1.95,;3.74,2.72,;5.08,1.95,;6.41,2.72,;6.41,4.26,;7.74,1.95,;7.74,3.49,)|
Show InChI InChI=1S/C16H18F3N9/c1-2-20-14-12(16(17,18)19)9-21-15(26-14)25-13-3-4-22-27(13)10-7-11(8-10)28-23-5-6-24-28/h3-6,9-11H,2,7-8H2,1H3,(H2,20,21,25,26)/t10-,11+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 45n/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))
BDBM384502
PNG
(US10590114, No. 188 | US11111235, No. 188 | US1159...)
Show SMILES CCNc1nc(Nc2ccnn2[C@@H]2C[C@@H](C2)n2nccn2)ncc1C(F)(F)F |r,wU:12.12,14.17,(7.74,-2.67,;6.41,-1.9,;6.41,-.36,;5.08,.41,;3.74,-.36,;2.41,.41,;1.07,-.36,;1.07,-1.9,;2.32,-2.8,;1.84,-4.26,;.3,-4.26,;-.17,-2.8,;-1.66,-2.4,;-2.43,-1.07,;-3.76,-1.84,;-2.99,-3.17,;-5.25,-1.44,;-5.73,.03,;-7.27,.03,;-7.74,-1.44,;-6.5,-2.34,;2.41,1.95,;3.74,2.72,;5.08,1.95,;6.41,2.72,;6.41,4.26,;7.74,1.95,;7.74,3.49,)|
Show InChI InChI=1S/C16H18F3N9/c1-2-20-14-12(16(17,18)19)9-21-15(26-14)25-13-3-4-22-27(13)10-7-11(8-10)28-23-5-6-24-28/h3-6,9-11H,2,7-8H2,1H3,(H2,20,21,25,26)/t10-,11+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 45n/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