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BDBM50330578 1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)piperidine-4-carboxylic acid::1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid::CHEMBL1231522

SMILES: COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O

InChI Key: InChIKey=FFHSQDAETWTILU-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50330578   
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))
BDBM50330578
PNG
(1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 940n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 assessed as inhibition of substrate phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM50330578
PNG
(1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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 NEK1 after 1 hr at room temperature by caliper method


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


(Homo sapiens (Human))
BDBM50330578
PNG
(1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 410n/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


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50330578
PNG
(1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1


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


(Homo sapiens (Human))
BDBM50330578
PNG
(1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 870n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 by microfluidic assay


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (human))
BDBM50330578
PNG
(1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.26E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PLK1 after 75 mins at room temperature by caliper method


Citation and Details
More data for this
Ligand-Target Pair