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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 494.9
BDBM302851

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))
BDBM302851
PNG
(7-(tert-Butyl)-2-(3-chloro-4-fluorophenyl)-N-(4-cy...)
Show SMILES CC(C)(C)[C@@H]1CN(Cc2c(C(N)=O)c(nn12)-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H24ClFN6O2/c1-25(2,3)20-13-32(24(35)30-16-7-4-14(11-28)5-8-16)12-19-21(23(29)34)22(31-33(19)20)15-6-9-18(27)17(26)10-15/h4-10,20H,12-13H2,1-3H3,(H2,29,34)(H,30,35)/t20-/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<10n/an/an/an/an/an/a



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 US9598423 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2JT9
More data for this
Ligand-Target Pair
Casein kinase I isoform epsilon


(Homo sapiens (Human))
BDBM302851
PNG
(7-(tert-Butyl)-2-(3-chloro-4-fluorophenyl)-N-(4-cy...)
Show SMILES CC(C)(C)[C@@H]1CN(Cc2c(C(N)=O)c(nn12)-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H24ClFN6O2/c1-25(2,3)20-13-32(24(35)30-16-7-4-14(11-28)5-8-16)12-19-21(23(29)34)22(31-33(19)20)15-6-9-18(27)17(26)10-15/h4-10,20H,12-13H2,1-3H3,(H2,29,34)(H,30,35)/t20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 55n/an/an/an/an/an/a



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 US9598423 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2JT9
More data for this
Ligand-Target Pair