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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 454.4
BDBM274584

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

Found 2 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
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM274584
PNG
(N-(6-(1-(azetidin-3-yl)-4-(4-fluorophenyl)-1H-imid...)
Show SMILES Fc1ccc(cc1)-c1ncn(C2CNC2)c1-c1ccc2nc(NC(=O)c3ccncc3)cn2n1
Show InChI InChI=1S/C24H19FN8O/c25-17-3-1-15(2-4-17)22-23(32(14-28-22)18-11-27-12-18)19-5-6-21-29-20(13-33(21)31-19)30-24(34)16-7-9-26-10-8-16/h1-10,13-14,18,27H,11-12H2,(H,30,34)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.587n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9556179 (2017)


BindingDB Entry DOI: 10.7270/Q2G73GR5
More data for this
Ligand-Target Pair
Casein kinase I isoform epsilon


(Homo sapiens (Human))
BDBM274584
PNG
(N-(6-(1-(azetidin-3-yl)-4-(4-fluorophenyl)-1H-imid...)
Show SMILES Fc1ccc(cc1)-c1ncn(C2CNC2)c1-c1ccc2nc(NC(=O)c3ccncc3)cn2n1
Show InChI InChI=1S/C24H19FN8O/c25-17-3-1-15(2-4-17)22-23(32(14-28-22)18-11-27-12-18)19-5-6-21-29-20(13-33(21)31-19)30-24(34)16-7-9-26-10-8-16/h1-10,13-14,18,27H,11-12H2,(H,30,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 9.93n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9556179 (2017)


BindingDB Entry DOI: 10.7270/Q2G73GR5
More data for this
Ligand-Target Pair