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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 421.4
BDBM302446

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))
BDBM302446
PNG
(N5-(4,4- Difluorocyclohexyl)-2- (3-fluorophenyl)-6...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)NC1CCC(F)(F)CC1
Show InChI InChI=1S/C20H22F3N5O2/c21-13-3-1-2-12(10-13)17-16(18(24)29)15-11-27(8-9-28(15)26-17)19(30)25-14-4-6-20(22,23)7-5-14/h1-3,10,14H,4-9,11H2,(H2,24,29)(H,25,30)
PDB

UniProtKB/SwissProt

B.MOAD
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
Casein kinase I isoform epsilon


(Homo sapiens (Human))
BDBM302446
PNG
(N5-(4,4- Difluorocyclohexyl)-2- (3-fluorophenyl)-6...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)NC1CCC(F)(F)CC1
Show InChI InChI=1S/C20H22F3N5O2/c21-13-3-1-2-12(10-13)17-16(18(24)29)15-11-27(8-9-28(15)26-17)19(30)25-14-4-6-20(22,23)7-5-14/h1-3,10,14H,4-9,11H2,(H2,24,29)(H,25,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.25E+3n/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