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PDB code 2XNM

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM28216
PNG
(5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-1,3-benzodia...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)/t16-/s2
UniProtKB/SwissProt

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n/an/a 25n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


J Med Chem 54: 1626-39 (2011)

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


(Homo sapiens (Human))
BDBM28216
PNG
(5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-1,3-benzodia...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)/t16-/s2
UniProtKB/SwissProt

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n/an/a 50n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 autophosphorylation preincubated with compound by DELFIA assay


J Med Chem 54: 1626-39 (2011)

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


(Homo sapiens (Human))
BDBM28216
PNG
(5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-1,3-benzodia...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)/t16-/s2
UniProtKB/SwissProt

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Article
PubMed
n/an/a 160n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


J Med Chem 54: 1626-39 (2011)

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


(Homo sapiens (Human))
BDBM28216
PNG
(5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-1,3-benzodia...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)/t16-/s2
UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem

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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 preincubated for 5 mins before addition of substrate by DELFIA assay


J Med Chem 54: 1626-39 (2011)

More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output