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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 678.6
BDBM255176

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))
BDBM255176
PNG
(US9475817, 135)
Show SMILES Cn1nc(c(c1N1CCN(CCC(F)(F)F)CC1)-c1ccc2nc(NC(=O)c3ccnc(c3)N3CCOCC3)cn2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C33H34F4N10O2/c1-43-32(46-14-12-44(13-15-46)11-9-33(35,36)37)29(30(42-43)22-2-4-24(34)5-3-22)25-6-7-27-39-26(21-47(27)41-25)40-31(48)23-8-10-38-28(20-23)45-16-18-49-19-17-45/h2-8,10,20-21H,9,11-19H2,1H3,(H,40,48)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.60n/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))
BDBM255176
PNG
(US9475817, 135)
Show SMILES Cn1nc(c(c1N1CCN(CCC(F)(F)F)CC1)-c1ccc2nc(NC(=O)c3ccnc(c3)N3CCOCC3)cn2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C33H34F4N10O2/c1-43-32(46-14-12-44(13-15-46)11-9-33(35,36)37)29(30(42-43)22-2-4-24(34)5-3-22)25-6-7-27-39-26(21-47(27)41-25)40-31(48)23-8-10-38-28(20-23)45-16-18-49-19-17-45/h2-8,10,20-21H,9,11-19H2,1H3,(H,40,48)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 35n/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