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PubMed code 28245354

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
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))
BDBM50236734
PNG
(CHEMBL4071886)
Show SMILES CN(c1cccc(c1)S(C)(=O)=O)c1ccc2[nH]nc(-c3ccncc3)c2c1
Show InChI InChI=1S/C20H18N4O2S/c1-24(15-4-3-5-17(12-15)27(2,25)26)16-6-7-19-18(13-16)20(23-22-19)14-8-10-21-11-9-14/h3-13H,1-2H3,(H,22,23)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 44n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant LRRK2 expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by subs...


J Med Chem 60: 2983-2992 (2017)

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


(Homo sapiens (Human))
BDBM50236735
PNG
(CHEMBL4060479)
Show SMILES Nc1cc(ccn1)-c1n[nH]c2ccc(Nc3ccccc3)cc12
Show InChI InChI=1S/C18H15N5/c19-17-10-12(8-9-20-17)18-15-11-14(6-7-16(15)22-23-18)21-13-4-2-1-3-5-13/h1-11,21H,(H2,19,20)(H,22,23)
PDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 728n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant LRRK2 expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by subs...


J Med Chem 60: 2983-2992 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(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
Show InChI InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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)

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
Show InChI InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
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)

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
Show InChI InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%