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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 522.0
BDBM176948
Wt: 522.0
BDBM176817

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
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
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM176817
PNG
(US9120749, 185(a) | US9120749, 185(b))
Show SMILES CCN(CC)C1CCC(CC1)Nc1c(cnc2ccc(cc12)-c1cc(Cl)c(O)c(OC)c1)C(=O)C1CC1 |(-2.66,5.78,;-1.57,4.69,;-1.97,3.2,;-3.45,2.8,;-4.54,3.89,;-.88,2.11,;-1.28,.62,;-.19,-.47,;1.3,-.07,;1.7,1.42,;.61,2.51,;2.39,-1.16,;2.39,-2.7,;3.72,-3.47,;3.72,-5.01,;2.39,-5.78,;1.06,-5.01,;-.28,-5.78,;-1.61,-5.01,;-1.61,-3.47,;-.28,-2.7,;1.06,-3.47,;-2.95,-2.7,;-2.95,-1.16,;-4.28,-.39,;-4.28,1.15,;-5.61,-1.16,;-6.95,-.39,;-5.61,-2.7,;-6.95,-3.47,;-8.28,-2.7,;-4.28,-3.47,;5.06,-2.7,;5.06,-1.16,;6.39,-3.47,;7.16,-4.8,;7.93,-3.47,)|
Show InChI InChI=1S/C30H36ClN3O3/c1-4-34(5-2)22-11-9-21(10-12-22)33-28-23-14-19(20-15-25(31)30(36)27(16-20)37-3)8-13-26(23)32-17-24(28)29(35)18-6-7-18/h8,13-18,21-22,36H,4-7,9-12H2,1-3H3,(H,32,33)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 2.60n/an/an/an/a7.425



ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM176817
PNG
(US9120749, 185(a) | US9120749, 185(b))
Show SMILES CCN(CC)C1CCC(CC1)Nc1c(cnc2ccc(cc12)-c1cc(Cl)c(O)c(OC)c1)C(=O)C1CC1 |(-2.66,5.78,;-1.57,4.69,;-1.97,3.2,;-3.45,2.8,;-4.54,3.89,;-.88,2.11,;-1.28,.62,;-.19,-.47,;1.3,-.07,;1.7,1.42,;.61,2.51,;2.39,-1.16,;2.39,-2.7,;3.72,-3.47,;3.72,-5.01,;2.39,-5.78,;1.06,-5.01,;-.28,-5.78,;-1.61,-5.01,;-1.61,-3.47,;-.28,-2.7,;1.06,-3.47,;-2.95,-2.7,;-2.95,-1.16,;-4.28,-.39,;-4.28,1.15,;-5.61,-1.16,;-6.95,-.39,;-5.61,-2.7,;-6.95,-3.47,;-8.28,-2.7,;-4.28,-3.47,;5.06,-2.7,;5.06,-1.16,;6.39,-3.47,;7.16,-4.8,;7.93,-3.47,)|
Show InChI InChI=1S/C30H36ClN3O3/c1-4-34(5-2)22-11-9-21(10-12-22)33-28-23-14-19(20-15-25(31)30(36)27(16-20)37-3)8-13-26(23)32-17-24(28)29(35)18-6-7-18/h8,13-18,21-22,36H,4-7,9-12H2,1-3H3,(H,32,33)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 2.60n/an/an/an/a7.425



ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM176948
PNG
(US9120749, 314)
Show SMILES CCN(CC)[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(cc12)-c1cc(Cl)c(O)c(OC)c1)C(=O)C1CC1 |r,wU:8.11,wD:5.4,(-4.37,3.89,;-3.28,2.8,;-1.79,3.2,;-1.39,4.69,;-2.48,5.78,;-.7,2.11,;-1.1,.62,;-.01,-.47,;1.48,-.07,;1.87,1.42,;.78,2.51,;2.56,-1.16,;2.56,-2.7,;3.9,-3.47,;3.9,-5.01,;2.56,-5.78,;1.23,-5.01,;-.1,-5.78,;-1.44,-5.01,;-1.44,-3.47,;-.1,-2.7,;1.23,-3.47,;-2.77,-2.7,;-2.77,-1.16,;-4.1,-.39,;-4.1,1.15,;-5.44,-1.16,;-6.77,-.39,;-5.44,-2.7,;-6.77,-3.47,;-8.11,-2.7,;-4.1,-3.47,;5.23,-2.7,;5.23,-1.16,;6.57,-3.47,;7.34,-4.8,;8.11,-3.47,)|
Show InChI InChI=1S/C30H36ClN3O3/c1-4-34(5-2)22-11-9-21(10-12-22)33-28-23-14-19(20-15-25(31)30(36)27(16-20)37-3)8-13-26(23)32-17-24(28)29(35)18-6-7-18/h8,13-18,21-22,36H,4-7,9-12H2,1-3H3,(H,32,33)/t21-,22-
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 3.10n/an/an/an/a7.425



ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair