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BDBM482160 BDBM50396041::HG-10-102-01

SMILES: CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1Cl

InChI Key: InChIKey=YEVOZZZLKJKCCD-UHFFFAOYSA-N

Data: 3 KI  9 IC50

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 482160   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM482160
PNG
(BDBM50396041 | HG-10-102-01)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
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3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2


J Med Chem 55: 5536-45 (2012)


Article DOI: 10.1021/jm300452p
BindingDB Entry DOI: 10.7270/Q2RR20CQ
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM482160
PNG
(BDBM50396041 | HG-10-102-01)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
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3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)


Article DOI: 10.1021/jm301020q
BindingDB Entry DOI: 10.7270/Q2P55PN7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM482160
PNG
(BDBM50396041 | HG-10-102-01)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
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>3.20E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2


J Med Chem 55: 5536-45 (2012)


Article DOI: 10.1021/jm300452p
BindingDB Entry DOI: 10.7270/Q2RR20CQ
More data for this
Ligand-Target Pair
GST-LRRK2 (aa 1326-2527,A2016T,G2019S)


(Homo sapiens (Human))
BDBM482160
PNG
(BDBM50396041 | HG-10-102-01)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
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US Patent
n/an/a 95.9n/an/an/an/an/an/a



DANA-FARBER CANCER INSTITUTE, INC.

US Patent


Assay Description
Active GST-LRRK2 (1326-2527), GST-LRRK2[G2019S] (1326-2527), GST-LRRK2[A2016T] (1326-2527) and GST-LRRK2[A2016T+G2019S] (1326-2527) enzyme was purifi...


US Patent US10913744 (2021)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM482160
PNG
(BDBM50396041 | HG-10-102-01)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
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n/an/a 20n/an/an/an/an/an/a



CHARLES RIVER DISCOVERY RESEARCH SERVICES UK LIMITED

Curated by ChEMBL


Assay Description
Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr


Bioorg Med Chem Lett 27: 2520-2527 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.098
BindingDB Entry DOI: 10.7270/Q2474D0R
More data for this
Ligand-Target Pair
GST-LRRK2 (aa 1326-2527)


(Homo sapiens (Human))
BDBM482160
PNG
(BDBM50396041 | HG-10-102-01)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
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MCE
PC cid
PC sid
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US Patent
n/an/a 20.3n/an/an/an/an/an/a



DANA-FARBER CANCER INSTITUTE, INC.

US Patent


Assay Description
Active GST-LRRK2 (1326-2527), GST-LRRK2[G2019S] (1326-2527), GST-LRRK2[A2016T] (1326-2527) and GST-LRRK2[A2016T+G2019S] (1326-2527) enzyme was purifi...


US Patent US10913744 (2021)

More data for this
Ligand-Target Pair
GST-LRRK2 (aa 1326-2527,G2019S)


(Homo sapiens (Human))
BDBM482160
PNG
(BDBM50396041 | HG-10-102-01)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
PDB

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MCE
PC cid
PC sid
UniChem
US Patent
n/an/a 3.20n/an/an/an/an/an/a



DANA-FARBER CANCER INSTITUTE, INC.

US Patent


Assay Description
Active GST-LRRK2 (1326-2527), GST-LRRK2[G2019S] (1326-2527), GST-LRRK2[A2016T] (1326-2527) and GST-LRRK2[A2016T+G2019S] (1326-2527) enzyme was purifi...


US Patent US10913744 (2021)

More data for this
Ligand-Target Pair
GST-LRRK2 (aa 1326-2527,A2016T)


(Homo sapiens (Human))
BDBM482160
PNG
(BDBM50396041 | HG-10-102-01)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
PDB
MMDB

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MCE
PC cid
PC sid
UniChem
US Patent
n/an/a 154n/an/an/an/an/an/a



DANA-FARBER CANCER INSTITUTE, INC.

US Patent


Assay Description
Active GST-LRRK2 (1326-2527), GST-LRRK2[G2019S] (1326-2527), GST-LRRK2[A2016T] (1326-2527) and GST-LRRK2[A2016T+G2019S] (1326-2527) enzyme was purifi...


US Patent US10913744 (2021)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM482160
PNG
(BDBM50396041 | HG-10-102-01)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
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n/an/a 20.3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 expressed in HEK293 cells using nictide as substrate and [gamma32P]ATP after 15 mins by Cerenkov counting method


ACS Med Chem Lett 3: 658-662 (2012)


Article DOI: 10.1021/ml300123a
BindingDB Entry DOI: 10.7270/Q2FF3TF1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 9 (MLK1)


(Homo sapiens (Human))
BDBM482160
PNG
(BDBM50396041 | HG-10-102-01)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
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n/an/a 2.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MLK1 by radiometric assay


ACS Med Chem Lett 3: 658-662 (2012)


Article DOI: 10.1021/ml300123a
BindingDB Entry DOI: 10.7270/Q2FF3TF1
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM482160
PNG
(BDBM50396041 | HG-10-102-01)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MNK2 by radiometric assay


ACS Med Chem Lett 3: 658-662 (2012)


Article DOI: 10.1021/ml300123a
BindingDB Entry DOI: 10.7270/Q2FF3TF1
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM482160
PNG
(BDBM50396041 | HG-10-102-01)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
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n/an/a 29n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of autophosphorylation of LRRK2 in human HEK293 cells


J Med Chem 55: 9416-33 (2012)


Article DOI: 10.1021/jm301020q
BindingDB Entry DOI: 10.7270/Q2P55PN7
More data for this
Ligand-Target Pair