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PDB code 4ERK

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
MAP kinase ERK2

  (355/357 > 99%)
(Homo sapiens (human))
BDBM5718
PNG
(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)
Show SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase 1 (MAPK-ERK2)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 3

  (304/346 = 88%)
(Homo sapiens (Human))
BDBM5718
PNG
(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)
Show SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Institute of Molecular Physiology

Curated by ChEMBL


Assay Description
Inhibition of ERK1/MAPK


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ERK-2

  (358/358 = 100%)
(Rattus norvegicus (rat))
BDBM5718
PNG
(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)
Show SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
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n/an/a 2.70E+4n/an/an/an/a7.537



University of Texas Southwestern Medical Center at Dallas



Assay Description
Kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 0.17 mM ATP/[gamma-32P] ATP. 32P incorp...


Structure 6: 1117-28 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 3

  (304/346 = 88%)
(Homo sapiens (Human))
BDBM5718
PNG
(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)
Show SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase 3 (MAPK-ERK1)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

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