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BDBM50330576 4-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)-2-methoxybenzoic acid::4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid::CHEMBL1230435

SMILES: COc1cc(ccc1C(O)=O)-c1nc(cnc1N)-c1cc(OC)c(OC)c(OC)c1

InChI Key: InChIKey=QYMUPWSODGEMOO-UHFFFAOYSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer.

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 3 hits for monomerid = 50330576   
Target
(Institution)
LigandTarget
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
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330576
PNG
(4-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(ccc1C(O)=O)-c1nc(cnc1N)-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C21H21N3O6/c1-27-15-7-11(5-6-13(15)21(25)26)18-20(22)23-10-14(24-18)12-8-16(28-2)19(30-4)17(9-12)29-3/h5-10H,1-4H3,(H2,22,23)(H,25,26)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 assessed as inhibition of substrate phosphorylation


J Med Chem 53: 7682-98 (2010)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330576
PNG
(4-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(ccc1C(O)=O)-c1nc(cnc1N)-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C21H21N3O6/c1-27-15-7-11(5-6-13(15)21(25)26)18-20(22)23-10-14(24-18)12-8-16(28-2)19(30-4)17(9-12)29-3/h5-10H,1-4H3,(H2,22,23)(H,25,26)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 by microfluidic assay


J Med Chem 53: 7682-98 (2010)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330576
PNG
(4-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(ccc1C(O)=O)-c1nc(cnc1N)-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C21H21N3O6/c1-27-15-7-11(5-6-13(15)21(25)26)18-20(22)23-10-14(24-18)12-8-16(28-2)19(30-4)17(9-12)29-3/h5-10H,1-4H3,(H2,22,23)(H,25,26)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 autophosphorylation after 2 hrs by DELFIA assay


J Med Chem 53: 7682-98 (2010)

More data for this
Ligand-Target Pair