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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with all data for entry = 50040353   
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 (LRRK2)


(Homo sapiens (Human))
BDBM50393038
PNG
(CHEMBL2152707)
Show SMILES Cn1cc(C=Cc2[nH]nc3ccnc(OC4CCCCC4)c23)cn1 |w:5.5|
Show InChI InChI=1S/C18H21N5O/c1-23-12-13(11-20-23)7-8-15-17-16(22-21-15)9-10-19-18(17)24-14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,21,22)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
Article
PubMed
0.300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to LRRK2


ACS Med Chem Lett 3: 701-702 (2012)


Article DOI: 10.1021/ml300200p
BindingDB Entry DOI: 10.7270/Q2514092
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM105075
PNG
(CHEMBL2152708 | US8569281, 59)
Show SMILES CC(C)Oc1nccc2[nH]nc(-c3cc(C(=O)NC4COC4)n(c3)C(C)C)c12
Show InChI InChI=1S/C20H25N5O3/c1-11(2)25-8-13(7-16(25)19(26)22-14-9-27-10-14)18-17-15(23-24-18)5-6-21-20(17)28-12(3)4/h5-8,11-12,14H,9-10H2,1-4H3,(H,22,26)(H,23,24)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to LRRK2


ACS Med Chem Lett 3: 701-702 (2012)


Article DOI: 10.1021/ml300200p
BindingDB Entry DOI: 10.7270/Q2514092
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM105159
PNG
(CHEMBL2152709 | US8569281, 196)
Show SMILES Cc1[nH]nc2ccnc(OC3CCCC3)c12
Show InChI InChI=1S/C12H15N3O/c1-8-11-10(15-14-8)6-7-13-12(11)16-9-4-2-3-5-9/h6-7,9H,2-5H2,1H3,(H,14,15)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
858n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to LRRK2


ACS Med Chem Lett 3: 701-702 (2012)


Article DOI: 10.1021/ml300200p
BindingDB Entry DOI: 10.7270/Q2514092
More data for this
Ligand-Target Pair