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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 530.5
BDBM317477

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))
BDBM317477
PNG
(4-(4-(cyclopentyloxy)-5-(2- methylbenzo[d]oxazol-6...)
Show SMILES CNC(=O)c1cc(OC)c(Nc2nc(OC3CCCC3)c3c(c[nH]c3n2)-c2ccc3nc(C)oc3c2)cc1F
Show InChI InChI=1S/C28H27FN6O4/c1-14-32-20-9-8-15(10-23(20)38-14)18-13-31-25-24(18)27(39-16-6-4-5-7-16)35-28(34-25)33-21-12-19(29)17(26(36)30-2)11-22(21)37-3/h8-13,16H,4-7H2,1-3H3,(H,30,36)(H2,31,33,34,35)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 8.06n/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))
BDBM317477
PNG
(4-(4-(cyclopentyloxy)-5-(2- methylbenzo[d]oxazol-6...)
Show SMILES CNC(=O)c1cc(OC)c(Nc2nc(OC3CCCC3)c3c(c[nH]c3n2)-c2ccc3nc(C)oc3c2)cc1F
Show InChI InChI=1S/C28H27FN6O4/c1-14-32-20-9-8-15(10-23(20)38-14)18-13-31-25-24(18)27(39-16-6-4-5-7-16)35-28(34-25)33-21-12-19(29)17(26(36)30-2)11-22(21)37-3/h8-13,16H,4-7H2,1-3H3,(H,30,36)(H2,31,33,34,35)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 10.4n/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))
BDBM317477
PNG
(4-(4-(cyclopentyloxy)-5-(2- methylbenzo[d]oxazol-6...)
Show SMILES CNC(=O)c1cc(OC)c(Nc2nc(OC3CCCC3)c3c(c[nH]c3n2)-c2ccc3nc(C)oc3c2)cc1F
Show InChI InChI=1S/C28H27FN6O4/c1-14-32-20-9-8-15(10-23(20)38-14)18-13-31-25-24(18)27(39-16-6-4-5-7-16)35-28(34-25)33-21-12-19(29)17(26(36)30-2)11-22(21)37-3/h8-13,16H,4-7H2,1-3H3,(H,30,36)(H2,31,33,34,35)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 237n/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