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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 444.4
BDBM255125

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))
BDBM255125
PNG
(US9475817, 84)
Show SMILES COc1ncc(cn1)C(=O)Nc1cn2nc(ccc2n1)-c1cn(C)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C22H17FN8O2/c1-30-11-16(20(29-30)13-3-5-15(23)6-4-13)17-7-8-19-26-18(12-31(19)28-17)27-21(32)14-9-24-22(33-2)25-10-14/h3-12H,1-2H3,(H,27,32)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 435n/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 ul prepared from 15 ul additions of enzyme, substrates (flu...


US Patent US9475817 (2016)


BindingDB Entry DOI: 10.7270/Q2JQ0ZXH
More data for this
Ligand-Target Pair
Casein kinase I isoform epsilon


(Homo sapiens (Human))
BDBM255125
PNG
(US9475817, 84)
Show SMILES COc1ncc(cn1)C(=O)Nc1cn2nc(ccc2n1)-c1cn(C)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C22H17FN8O2/c1-30-11-16(20(29-30)13-3-5-15(23)6-4-13)17-7-8-19-26-18(12-31(19)28-17)27-21(32)14-9-24-22(33-2)25-10-14/h3-12H,1-2H3,(H,27,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.02E+3n/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 ul prepared from 15 ul additions of enzyme, substrates (flu...


US Patent US9475817 (2016)


BindingDB Entry DOI: 10.7270/Q2JQ0ZXH
More data for this
Ligand-Target Pair