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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'MAP kinase-activated protein kinase 2' and Ligand = 'BDBM50395272'   
Target/Host
(Institution)
LigandTarget/Host
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
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50395272
PNG
(CHEMBL1231206)
Show SMILES C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)-c2ccc(C)nc2)C(=O)N1 |r|
Show InChI InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
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5n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of recombinant MK2 (45 to 400 residues) (unknown origin) using fluorescein isothiocyanate-KKKALSRQLSVAA as substrate


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50395272
PNG
(CHEMBL1231206)
Show SMILES C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)-c2ccc(C)nc2)C(=O)N1 |r|
Show InChI InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
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n/an/a 2n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01511
BindingDB Entry DOI: 10.7270/Q22Z19M2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50395272
PNG
(CHEMBL1231206)
Show SMILES C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)-c2ccc(C)nc2)C(=O)N1 |r|
Show InChI InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Teijin Pharma Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MAPKAP-K2 using KKKALSRQLSVAA as substrate after 4 mins by surface plasmon resonance spectroscopic analysis


J Med Chem 55: 6700-15 (2012)


Article DOI: 10.1021/jm300411k
BindingDB Entry DOI: 10.7270/Q20K29PX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50395272
PNG
(CHEMBL1231206)
Show SMILES C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)-c2ccc(C)nc2)C(=O)N1 |r|
Show InChI InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
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n/an/a 201n/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of MK2 in human U937 cells assessed as reduction in LPS-stimulated HSP27 phosphorylation at Ser82 preincubated for 1 hr followed by LPS ad...


J Med Chem 59: 3609-34 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01457
BindingDB Entry DOI: 10.7270/Q2D50PW0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)