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BDBM50330575 (-)-(2R,3R,4R)-1-(3-Amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)-2,3-dimethylpiperidine-4-carboxylic Acid::CHEMBL1276848

SMILES: COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CC[C@H]([C@@H](C)[C@H]1C)C(O)=O

InChI Key: InChIKey=YPKLAWUGDWZBMV-OUCADQQQSA-N

Data: 6 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 6 hits for monomerid = 50330575   
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
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50330575
PNG
((-)-(2R,3R,4R)-1-(3-Amino-6-(3,4,5-trimethoxypheny...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CC[C@H]([C@@H](C)[C@H]1C)C(O)=O
Show InChI InChI=1S/C21H28N4O5/c1-11-12(2)25(7-6-14(11)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-3)18(30-5)17(9-13)29-4/h8-12,14H,6-7H2,1-5H3,(H2,22,23)(H,26,27)/t11-,12+,14+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1


J Med Chem 53: 7682-98 (2010)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330575
PNG
((-)-(2R,3R,4R)-1-(3-Amino-6-(3,4,5-trimethoxypheny...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CC[C@H]([C@@H](C)[C@H]1C)C(O)=O
Show InChI InChI=1S/C21H28N4O5/c1-11-12(2)25(7-6-14(11)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-3)18(30-5)17(9-13)29-4/h8-12,14H,6-7H2,1-5H3,(H2,22,23)(H,26,27)/t11-,12+,14+/m0/s1
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PubMed
n/an/a 230n/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)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (human))
BDBM50330575
PNG
((-)-(2R,3R,4R)-1-(3-Amino-6-(3,4,5-trimethoxypheny...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CC[C@H]([C@@H](C)[C@H]1C)C(O)=O
Show InChI InChI=1S/C21H28N4O5/c1-11-12(2)25(7-6-14(11)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-3)18(30-5)17(9-13)29-4/h8-12,14H,6-7H2,1-5H3,(H2,22,23)(H,26,27)/t11-,12+,14+/m0/s1
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n/an/a 1.94E+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


J Med Chem 53: 7682-98 (2010)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330575
PNG
((-)-(2R,3R,4R)-1-(3-Amino-6-(3,4,5-trimethoxypheny...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CC[C@H]([C@@H](C)[C@H]1C)C(O)=O
Show InChI InChI=1S/C21H28N4O5/c1-11-12(2)25(7-6-14(11)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-3)18(30-5)17(9-13)29-4/h8-12,14H,6-7H2,1-5H3,(H2,22,23)(H,26,27)/t11-,12+,14+/m0/s1
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PubMed
n/an/a 300n/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)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM50330575
PNG
((-)-(2R,3R,4R)-1-(3-Amino-6-(3,4,5-trimethoxypheny...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CC[C@H]([C@@H](C)[C@H]1C)C(O)=O
Show InChI InChI=1S/C21H28N4O5/c1-11-12(2)25(7-6-14(11)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-3)18(30-5)17(9-13)29-4/h8-12,14H,6-7H2,1-5H3,(H2,22,23)(H,26,27)/t11-,12+,14+/m0/s1
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PC sid
UniChem

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Article
PubMed
n/an/a 170n/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


J Med Chem 53: 7682-98 (2010)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330575
PNG
((-)-(2R,3R,4R)-1-(3-Amino-6-(3,4,5-trimethoxypheny...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CC[C@H]([C@@H](C)[C@H]1C)C(O)=O
Show InChI InChI=1S/C21H28N4O5/c1-11-12(2)25(7-6-14(11)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-3)18(30-5)17(9-13)29-4/h8-12,14H,6-7H2,1-5H3,(H2,22,23)(H,26,27)/t11-,12+,14+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 200n/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)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair