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PDB code 5IH9

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Maternal embryonic leucine zipper kinase

  (328/329 > 99%)
(Homo sapiens (Human))
BDBM50185433
PNG
(CHEMBL3824068)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OCC1CCNCC1
Show InChI InChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to MELK (unknown origin) expressed in Escherichia coli by SPR analysis


J Med Chem 59: 4711-23 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00052
BindingDB Entry DOI: 10.7270/Q2MK6FTG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Maternal embryonic leucine zipper kinase

  (328/329 > 99%)
(Homo sapiens (Human))
BDBM50185433
PNG
(CHEMBL3824068)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OCC1CCNCC1
Show InChI InChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...


J Med Chem 59: 4711-23 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00052
BindingDB Entry DOI: 10.7270/Q2MK6FTG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Maternal embryonic leucine zipper kinase

  (328/329 > 99%)
(Homo sapiens (Human))
BDBM50185433
PNG
(CHEMBL3824068)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OCC1CCNCC1
Show InChI InChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of full-length MELK (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 2...


J Med Chem 59: 4711-23 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00052
BindingDB Entry DOI: 10.7270/Q2MK6FTG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Maternal embryonic leucine zipper kinase

  (328/329 > 99%)
(Homo sapiens (Human))
BDBM50185433
PNG
(CHEMBL3824068)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OCC1CCNCC1
Show InChI InChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3
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n/an/a 140n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...


J Med Chem 59: 4711-23 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00052
BindingDB Entry DOI: 10.7270/Q2MK6FTG
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