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BDBM234863 US9353116, Fig. 16, Compound 2

SMILES: COc1cc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)c2cc1OC

InChI Key: InChIKey=VOQXQKBOJZIREZ-UHFFFAOYSA-N

Data: 5 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 234863   
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))
BDBM234863
PNG
(US9353116, Fig. 16, Compound 2)
Show SMILES COc1cc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)c2cc1OC
Show InChI InChI=1S/C17H18N4O4S/c1-24-15-8-13-14(9-16(15)25-2)18-10-19-17(13)20-11-5-4-6-12(7-11)21-26(3,22)23/h4-10,21H,1-3H3,(H,18,19,20)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 353n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
In vitro kinase assays using LRRK WT and LRRK G2019S.


US Patent US9353116 (2016)


BindingDB Entry DOI: 10.7270/Q2V123N7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 G2019S


(Homo sapiens (Human))
BDBM234863
PNG
(US9353116, Fig. 16, Compound 2)
Show SMILES COc1cc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)c2cc1OC
Show InChI InChI=1S/C17H18N4O4S/c1-24-15-8-13-14(9-16(15)25-2)18-10-19-17(13)20-11-5-4-6-12(7-11)21-26(3,22)23/h4-10,21H,1-3H3,(H,18,19,20)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 100n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
In vitro kinase assays using LRRK WT and LRRK G2019S.


US Patent US9353116 (2016)


BindingDB Entry DOI: 10.7270/Q2V123N7
More data for this
Ligand-Target Pair
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET


(Homo sapiens (Human))
BDBM234863
PNG
(US9353116, Fig. 16, Compound 2)
Show SMILES COc1cc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)c2cc1OC
Show InChI InChI=1S/C17H18N4O4S/c1-24-15-8-13-14(9-16(15)25-2)18-10-19-17(13)20-11-5-4-6-12(7-11)21-26(3,22)23/h4-10,21H,1-3H3,(H,18,19,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by Ce...


Bioorg Med Chem Lett 26: 2724-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.100
BindingDB Entry DOI: 10.7270/Q2WM1G93
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM234863
PNG
(US9353116, Fig. 16, Compound 2)
Show SMILES COc1cc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)c2cc1OC
Show InChI InChI=1S/C17H18N4O4S/c1-24-15-8-13-14(9-16(15)25-2)18-10-19-17(13)20-11-5-4-6-12(7-11)21-26(3,22)23/h4-10,21H,1-3H3,(H,18,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTite...


Bioorg Med Chem Lett 26: 2724-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.100
BindingDB Entry DOI: 10.7270/Q2WM1G93
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM234863
PNG
(US9353116, Fig. 16, Compound 2)
Show SMILES COc1cc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)c2cc1OC
Show InChI InChI=1S/C17H18N4O4S/c1-24-15-8-13-14(9-16(15)25-2)18-10-19-17(13)20-11-5-4-6-12(7-11)21-26(3,22)23/h4-10,21H,1-3H3,(H,18,19,20)
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.70E+3n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST fused human RET (658 to 1114 amino acid residue) using CSKtide as substrate expressed in baculovirus preincubated for 15...


Bioorg Med Chem Lett 26: 2724-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.100
BindingDB Entry DOI: 10.7270/Q2WM1G93
More data for this
Ligand-Target Pair