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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 506.8
BDBM302637

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))
BDBM302637
PNG
(2-(3-Chloro-4- fluorophenyl)-N5-(4- cyano-3-(trifl...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc([N+]#[C-])c(c1)C(F)(F)F |$;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;$|
Show InChI InChI=1S/C22H15ClF4N6O2/c1-29-16-5-3-12(9-13(16)22(25,26)27)30-21(35)32-6-7-33-17(10-32)18(20(28)34)19(31-33)11-2-4-15(24)14(23)8-11/h2-5,8-9H,6-7,10H2,(H2,28,34)(H,30,35)
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))
BDBM302637
PNG
(2-(3-Chloro-4- fluorophenyl)-N5-(4- cyano-3-(trifl...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc([N+]#[C-])c(c1)C(F)(F)F |$;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;$|
Show InChI InChI=1S/C22H15ClF4N6O2/c1-29-16-5-3-12(9-13(16)22(25,26)27)30-21(35)32-6-7-33-17(10-32)18(20(28)34)19(31-33)11-2-4-15(24)14(23)8-11/h2-5,8-9H,6-7,10H2,(H2,28,34)(H,30,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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