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BDBM257207 US9493440, 51

SMILES: C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(OC3(C)CC3)cc12

InChI Key:

Data: 6 IC50

PDB links: 1 PDB ID matches this monomer.

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 6 hits for monomerid = 257207   
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)(G2019S)


(Homo sapiens (Human))
BDBM257207
PNG
(US9493440, 51)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(OC3(C)CC3)cc12
PDB

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PC cid
PC sid
PDB
UniChem
US Patent
n/an/a 1n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound (98 uM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well bla...


US Patent US9493440 (2016)


BindingDB Entry DOI: 10.7270/Q2668C4X
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)(G2019S)


(Homo sapiens (Human))
BDBM257207
PNG
(US9493440, 51)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(OC3(C)CC3)cc12
PDB

GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem
US Patent
n/an/a 6.40n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound (98 uM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well bla...


US Patent US9493440 (2016)


BindingDB Entry DOI: 10.7270/Q2668C4X
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM257207
PNG
(US9493440, 51)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(OC3(C)CC3)cc12
PDB

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KEGG

UniProtKB/SwissProt

antibodypedia
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PC sid
PDB
UniChem
PubMed
n/an/a 0.800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system usi...


J Med Chem 63: 11330-11361 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM257207
PNG
(US9493440, 51)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(OC3(C)CC3)cc12
PDB
MMDB

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KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
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PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 60: 2983-2992 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00045
BindingDB Entry DOI: 10.7270/Q2H997GZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM257207
PNG
(US9493440, 51)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(OC3(C)CC3)cc12
PDB

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UniProtKB/SwissProt
UniProtKB/TrEMBL

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PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 60: 2983-2992 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00045
BindingDB Entry DOI: 10.7270/Q2H997GZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM257207
PNG
(US9493440, 51)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(OC3(C)CC3)cc12
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


J Med Chem 60: 2983-2992 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00045
BindingDB Entry DOI: 10.7270/Q2H997GZ
More data for this
Ligand-Target Pair