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Compile Data Set for Download or QSAR

Found 8 hits from Acelot, Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50094871
PNG
(CHEMBL3590142)
Show SMILES [O-][N+](=O)c1cc(ccc1Nc1ccc2[nH]c(=O)[nH]c2c1)C#N
Show InChI InChI=1S/C14H9N5O3/c15-7-8-1-3-11(13(5-8)19(21)22)16-9-2-4-10-12(6-9)18-14(20)17-10/h1-6,16H,(H2,17,18,20)
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n/an/a 450n/an/an/an/an/an/a



Acelot, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 G2019S mutant (unknown origin)


Bioorg Med Chem Lett 25: 2713-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.027
BindingDB Entry DOI: 10.7270/Q2JW8GNW
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50094873
PNG
(CHEMBL3588873)
Show SMILES CC(N1CCOCC1)c1ccc(NC(=O)c2cc([nH]n2)C2CC2)cc1
Show InChI InChI=1S/C19H24N4O2/c1-13(23-8-10-25-11-9-23)14-4-6-16(7-5-14)20-19(24)18-12-17(21-22-18)15-2-3-15/h4-7,12-13,15H,2-3,8-11H2,1H3,(H,20,24)(H,21,22)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Acelot, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 G2019S mutant (unknown origin)


Bioorg Med Chem Lett 25: 2713-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.027
BindingDB Entry DOI: 10.7270/Q2JW8GNW
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50094872
PNG
(CHEMBL3590143)
Show SMILES OCCNC(=O)c1ccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1
Show InChI InChI=1S/C23H19ClN4O2/c24-17-8-11-20-19(14-17)21(15-4-2-1-3-5-15)28-23(27-20)26-18-9-6-16(7-10-18)22(30)25-12-13-29/h1-11,14,29H,12-13H2,(H,25,30)(H,26,27,28)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Acelot, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 G2019S mutant (unknown origin)


Bioorg Med Chem Lett 25: 2713-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.027
BindingDB Entry DOI: 10.7270/Q2JW8GNW
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50094872
PNG
(CHEMBL3590143)
Show SMILES OCCNC(=O)c1ccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1
Show InChI InChI=1S/C23H19ClN4O2/c24-17-8-11-20-19(14-17)21(15-4-2-1-3-5-15)28-23(27-20)26-18-9-6-16(7-10-18)22(30)25-12-13-29/h1-11,14,29H,12-13H2,(H,25,30)(H,26,27,28)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Acelot, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type LRRK2 (unknown origin) assessed as inhibition of LRRKtide phosphorylation after 120 mins by radiometric assay in presence of ...


Bioorg Med Chem Lett 25: 2713-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.027
BindingDB Entry DOI: 10.7270/Q2JW8GNW
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50434582
PNG
(CHEMBL2386594)
Show SMILES Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)
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n/an/a 3.30E+3n/an/an/an/an/an/a



Acelot, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 G2019S mutant (unknown origin)


Bioorg Med Chem Lett 25: 2713-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.027
BindingDB Entry DOI: 10.7270/Q2JW8GNW
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50434582
PNG
(CHEMBL2386594)
Show SMILES Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)
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n/an/a 4.60E+3n/an/an/an/an/an/a



Acelot, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type LRRK2 (unknown origin) assessed as inhibition of LRRKtide phosphorylation after 120 mins by radiometric assay in presence of ...


Bioorg Med Chem Lett 25: 2713-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.027
BindingDB Entry DOI: 10.7270/Q2JW8GNW
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50094873
PNG
(CHEMBL3588873)
Show SMILES CC(N1CCOCC1)c1ccc(NC(=O)c2cc([nH]n2)C2CC2)cc1
Show InChI InChI=1S/C19H24N4O2/c1-13(23-8-10-25-11-9-23)14-4-6-16(7-5-14)20-19(24)18-12-17(21-22-18)15-2-3-15/h4-7,12-13,15H,2-3,8-11H2,1H3,(H,20,24)(H,21,22)
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n/an/a 4.80E+3n/an/an/an/an/an/a



Acelot, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type LRRK2 (unknown origin) assessed as inhibition of LRRKtide phosphorylation after 120 mins by radiometric assay in presence of ...


Bioorg Med Chem Lett 25: 2713-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.027
BindingDB Entry DOI: 10.7270/Q2JW8GNW
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50094871
PNG
(CHEMBL3590142)
Show SMILES [O-][N+](=O)c1cc(ccc1Nc1ccc2[nH]c(=O)[nH]c2c1)C#N
Show InChI InChI=1S/C14H9N5O3/c15-7-8-1-3-11(13(5-8)19(21)22)16-9-2-4-10-12(6-9)18-14(20)17-10/h1-6,16H,(H2,17,18,20)
PDB

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n/an/a 1.11E+4n/an/an/an/an/an/a



Acelot, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type LRRK2 (unknown origin) assessed as inhibition of LRRKtide phosphorylation after 120 mins by radiometric assay in presence of ...


Bioorg Med Chem Lett 25: 2713-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.027
BindingDB Entry DOI: 10.7270/Q2JW8GNW
More data for this
Ligand-Target Pair