BindingDB logo
myBDB logout

BDBM50330577 4-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)-2-methylbenzoic acid::4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid::CHEMBL1230337

SMILES: COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)-c1ccc(C(O)=O)c(C)c1

InChI Key: InChIKey=AOAAZBKGFGSOFM-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 = 50330577   
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))
BDBM50330577
PNG
(4-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)-c1ccc(C(O)=O)c(C)c1
Show InChI InChI=1S/C21H21N3O5/c1-11-7-12(5-6-14(11)21(25)26)18-20(22)23-10-15(24-18)13-8-16(27-2)19(29-4)17(9-13)28-3/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 1.20E+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))
BDBM50330577
PNG
(4-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)-c1ccc(C(O)=O)c(C)c1
Show InChI InChI=1S/C21H21N3O5/c1-11-7-12(5-6-14(11)21(25)26)18-20(22)23-10-15(24-18)13-8-16(27-2)19(29-4)17(9-13)28-3/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 2.30E+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))
BDBM50330577
PNG
(4-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)-c1ccc(C(O)=O)c(C)c1
Show InChI InChI=1S/C21H21N3O5/c1-11-7-12(5-6-14(11)21(25)26)18-20(22)23-10-15(24-18)13-8-16(27-2)19(29-4)17(9-13)28-3/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 2.60E+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