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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 474.9
BDBM302744

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))
BDBM302744
PNG
(2-(7-Chloro-1H- indazol-5- yl)-N5-(4-cyano-3- meth...)
Show SMILES Cc1cc(NC(=O)N2CCn3nc(c(C(N)=O)c3C2)-c2cc(Cl)c3[nH]ncc3c2)ccc1[N+]#[C-] |$;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
Show InChI InChI=1S/C23H19ClN8O2/c1-12-7-15(3-4-17(12)26-2)28-23(34)31-5-6-32-18(11-31)19(22(25)33)21(30-32)13-8-14-10-27-29-20(14)16(24)9-13/h3-4,7-10H,5-6,11H2,1H3,(H2,25,33)(H,27,29)(H,28,34)
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))
BDBM302744
PNG
(2-(7-Chloro-1H- indazol-5- yl)-N5-(4-cyano-3- meth...)
Show SMILES Cc1cc(NC(=O)N2CCn3nc(c(C(N)=O)c3C2)-c2cc(Cl)c3[nH]ncc3c2)ccc1[N+]#[C-] |$;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
Show InChI InChI=1S/C23H19ClN8O2/c1-12-7-15(3-4-17(12)26-2)28-23(34)31-5-6-32-18(11-31)19(22(25)33)21(30-32)13-8-14-10-27-29-20(14)16(24)9-13/h3-4,7-10H,5-6,11H2,1H3,(H2,25,33)(H,27,29)(H,28,34)
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