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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Leucine-rich repeat serine/threonine-protein kinase 2' and Ligand = 'BDBM254940'   
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


(Homo sapiens (Human))
BDBM254940
PNG
(US9499542, 23 | US9675594, 23)
Show SMILES Cc1cn(C)nc1Nc1cc(-c2ccnc(C)c2)c2c(c[nH]c2n1)C#N
Show InChI InChI=1S/C19H17N7/c1-11-10-26(3)25-18(11)23-16-7-15(13-4-5-21-12(2)6-13)17-14(8-20)9-22-19(17)24-16/h4-7,9-10H,1-3H3,(H2,22,23,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 210n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human LRRK2 G2019S mutant phosphorylation at ser935 expressed in BacMam transduced HEK293 cells after 48 hrs by in-cell Western assay


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM254940
PNG
(US9499542, 23 | US9675594, 23)
Show SMILES Cc1cn(C)nc1Nc1cc(-c2ccnc(C)c2)c2c(c[nH]c2n1)C#N
Show InChI InChI=1S/C19H17N7/c1-11-10-26(3)25-18(11)23-16-7-15(13-4-5-21-12(2)6-13)17-14(8-20)9-22-19(17)24-16/h4-7,9-10H,1-3H3,(H2,22,23,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 215n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human wild type LRRK2 phosphorylation at ser935 transfected in HEK293 cells after 48 hrs by in-cell Western assay


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM254940
PNG
(US9499542, 23 | US9675594, 23)
Show SMILES Cc1cn(C)nc1Nc1cc(-c2ccnc(C)c2)c2c(c[nH]c2n1)C#N
Show InChI InChI=1S/C19H17N7/c1-11-10-26(3)25-18(11)23-16-7-15(13-4-5-21-12(2)6-13)17-14(8-20)9-22-19(17)24-16/h4-7,9-10H,1-3H3,(H2,22,23,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 215n/an/an/an/a8.530



H. Lundbeck A/S; Vernalis (R&D) Ltd.

US Patent


Assay Description
LRRK2 kinase activity is measured using a LanthaScreen kinase activity assay available from Invitrogen (Life Technologies Corporation). The assay is ...


US Patent US9499542 (2016)


BindingDB Entry DOI: 10.7270/Q22N516S
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM254940
PNG
(US9499542, 23 | US9675594, 23)
Show SMILES Cc1cn(C)nc1Nc1cc(-c2ccnc(C)c2)c2c(c[nH]c2n1)C#N
Show InChI InChI=1S/C19H17N7/c1-11-10-26(3)25-18(11)23-16-7-15(13-4-5-21-12(2)6-13)17-14(8-20)9-22-19(17)24-16/h4-7,9-10H,1-3H3,(H2,22,23,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 215n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM254940
PNG
(US9499542, 23 | US9675594, 23)
Show SMILES Cc1cn(C)nc1Nc1cc(-c2ccnc(C)c2)c2c(c[nH]c2n1)C#N
Show InChI InChI=1S/C19H17N7/c1-11-10-26(3)25-18(11)23-16-7-15(13-4-5-21-12(2)6-13)17-14(8-20)9-22-19(17)24-16/h4-7,9-10H,1-3H3,(H2,22,23,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 580n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human wild type LRRK2 phosphorylation at ser935 expressed in BacMam transduced HEK293 cells after 48 hrs by in-cell Western assay


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair