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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 519.4
BDBM274856

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))
BDBM274856
PNG
(2,6-Difluoro-N-(6-(4- (4-fluorophenyl)-1- (tetrahy...)
Show SMILES Fc1ccc(cc1)-c1ncn(C2CCOCC2)c1-c1ccc2nc(NC(=O)c3cc(F)nc(F)c3)cn2n1
Show InChI InChI=1S/C26H20F3N7O2/c27-17-3-1-15(2-4-17)24-25(35(14-30-24)18-7-9-38-10-8-18)19-5-6-23-32-22(13-36(23)34-19)33-26(37)16-11-20(28)31-21(29)12-16/h1-6,11-14,18H,7-10H2,(H,33,37)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.200n/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))
BDBM274856
PNG
(2,6-Difluoro-N-(6-(4- (4-fluorophenyl)-1- (tetrahy...)
Show SMILES Fc1ccc(cc1)-c1ncn(C2CCOCC2)c1-c1ccc2nc(NC(=O)c3cc(F)nc(F)c3)cn2n1
Show InChI InChI=1S/C26H20F3N7O2/c27-17-3-1-15(2-4-17)24-25(35(14-30-24)18-7-9-38-10-8-18)19-5-6-23-32-22(13-36(23)34-19)33-26(37)16-11-20(28)31-21(29)12-16/h1-6,11-14,18H,7-10H2,(H,33,37)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.20n/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