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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 512.5
BDBM317472

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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM317472
PNG
(N,3-dimethyl-4-(5-(2- methylbenzo[d]oxazol-6-yl)-4...)
Show SMILES CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(c[nH]c3n2)-c2ccc3nc(C)oc3c2)c(C)c1
Show InChI InChI=1S/C28H28N6O4/c1-15-12-18(26(35)29-3)5-6-21(15)32-28-33-25-24(27(34-28)38-19-8-10-36-11-9-19)20(14-30-25)17-4-7-22-23(13-17)37-16(2)31-22/h4-7,12-14,19H,8-11H2,1-3H3,(H,29,35)(H2,30,32,33,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.45n/an/an/an/an/an/a



Signal Pharmaceuticals, LLC

US Patent


Assay Description
The kinase activity is measured using a radioactivity based kinase assay, which measures the incorporation of a radioactively labeled phosphate moiet...


US Patent US9623028 (2017)


BindingDB Entry DOI: 10.7270/Q2VQ34R8
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK2


(Homo sapiens (Human))
BDBM317472
PNG
(N,3-dimethyl-4-(5-(2- methylbenzo[d]oxazol-6-yl)-4...)
Show SMILES CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(c[nH]c3n2)-c2ccc3nc(C)oc3c2)c(C)c1
Show InChI InChI=1S/C28H28N6O4/c1-15-12-18(26(35)29-3)5-6-21(15)32-28-33-25-24(27(34-28)38-19-8-10-36-11-9-19)20(14-30-25)17-4-7-22-23(13-17)37-16(2)31-22/h4-7,12-14,19H,8-11H2,1-3H3,(H,29,35)(H2,30,32,33,34)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 40.1n/an/an/an/an/an/a



Signal Pharmaceuticals, LLC

US Patent


Assay Description
The kinase activity is measured using a radioactivity based kinase assay, which measures the incorporation of a radioactively labeled phosphate moiet...


US Patent US9623028 (2017)


BindingDB Entry DOI: 10.7270/Q2VQ34R8
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1


(Homo sapiens (Human))
BDBM317472
PNG
(N,3-dimethyl-4-(5-(2- methylbenzo[d]oxazol-6-yl)-4...)
Show SMILES CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(c[nH]c3n2)-c2ccc3nc(C)oc3c2)c(C)c1
Show InChI InChI=1S/C28H28N6O4/c1-15-12-18(26(35)29-3)5-6-21(15)32-28-33-25-24(27(34-28)38-19-8-10-36-11-9-19)20(14-30-25)17-4-7-22-23(13-17)37-16(2)31-22/h4-7,12-14,19H,8-11H2,1-3H3,(H,29,35)(H2,30,32,33,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 220n/an/an/an/an/an/a



Signal Pharmaceuticals, LLC

US Patent


Assay Description
The kinase activity is measured using a radioactivity based kinase assay, which measures the incorporation of a radioactively labeled phosphate moiet...


US Patent US9623028 (2017)


BindingDB Entry DOI: 10.7270/Q2VQ34R8
More data for this
Ligand-Target Pair