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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 429.4
BDBM302486

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))
BDBM302486
PNG
(2-(3-Fluorophenyl)-N5- (naphthalen-1-yl)-6,7- dihy...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C24H20FN5O2/c25-17-8-3-7-16(13-17)22-21(23(26)31)20-14-29(11-12-30(20)28-22)24(32)27-19-10-4-6-15-5-1-2-9-18(15)19/h1-10,13H,11-12,14H2,(H2,26,31)(H,27,32)
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))
BDBM302486
PNG
(2-(3-Fluorophenyl)-N5- (naphthalen-1-yl)-6,7- dihy...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C24H20FN5O2/c25-17-8-3-7-16(13-17)22-21(23(26)31)20-14-29(11-12-30(20)28-22)24(32)27-19-10-4-6-15-5-1-2-9-18(15)19/h1-10,13H,11-12,14H2,(H2,26,31)(H,27,32)
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