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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
BDBM274822

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))
BDBM274822
PNG
(2-fluoro-N-(6-(4-(4-fluoro- phenyl)-1,2-dimethyl-1...)
Show SMILES Cc1nc(c(-c2ccc3nc(NC(=O)c4ccccc4F)cn3n2)n1C)-c1ccc(F)cc1
Show InChI InChI=1S/C24H18F2N6O/c1-14-27-22(15-7-9-16(25)10-8-15)23(31(14)2)19-11-12-21-28-20(13-32(21)30-19)29-24(33)17-5-3-4-6-18(17)26/h3-13H,1-2H3,(H,29,33)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.13n/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))
BDBM274822
PNG
(2-fluoro-N-(6-(4-(4-fluoro- phenyl)-1,2-dimethyl-1...)
Show SMILES Cc1nc(c(-c2ccc3nc(NC(=O)c4ccccc4F)cn3n2)n1C)-c1ccc(F)cc1
Show InChI InChI=1S/C24H18F2N6O/c1-14-27-22(15-7-9-16(25)10-8-15)23(31(14)2)19-11-12-21-28-20(13-32(21)30-19)29-24(33)17-5-3-4-6-18(17)26/h3-13H,1-2H3,(H,29,33)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 5.29n/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