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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Calcium-dependent protein kinase 1' and Ligand = 'BDBM36347'   
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
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36347
PNG
(CID24762177 | {4-[9-(3-Fluoro-phenyl)-2-trans-(4-h...)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3cccc(F)c3)c2n1 |r,wU:4.7,wD:1.0,(-8.67,.31,;-7.34,-.46,;-7.34,-2,;-6,-2.77,;-4.67,-2,;-4.67,-.46,;-6,.31,;-3.33,-2.77,;-2,-2,;-2,-.46,;-.67,.31,;-.67,1.85,;.67,2.62,;2,1.85,;3.33,2.62,;3.33,4.16,;2,4.93,;.67,4.16,;4.67,4.93,;4.67,6.47,;6,4.16,;6,2.62,;7.34,1.85,;8.67,2.62,;8.67,4.16,;7.34,4.93,;.67,-.46,;2.13,.02,;3.04,-1.23,;2.13,-2.47,;2.9,-3.81,;2.13,-5.14,;2.9,-6.47,;4.44,-6.47,;5.21,-5.14,;6.75,-5.14,;4.44,-3.81,;.67,-2,;-.67,-2.77,)|
Show InChI InChI=1S/C29H32FN7O2/c30-20-5-4-6-23(17-20)37-18-31-25-26(34-29(35-27(25)37)33-22-11-13-24(38)14-12-22)32-21-9-7-19(8-10-21)28(39)36-15-2-1-3-16-36/h4-10,17-18,22,24,38H,1-3,11-16H2,(H2,32,33,34,35)/t22-,24-
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 150n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)
BDBM36347
PNG
(CID24762177 | {4-[9-(3-Fluoro-phenyl)-2-trans-(4-h...)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3cccc(F)c3)c2n1 |r,wU:4.7,wD:1.0,(-8.67,.31,;-7.34,-.46,;-7.34,-2,;-6,-2.77,;-4.67,-2,;-4.67,-.46,;-6,.31,;-3.33,-2.77,;-2,-2,;-2,-.46,;-.67,.31,;-.67,1.85,;.67,2.62,;2,1.85,;3.33,2.62,;3.33,4.16,;2,4.93,;.67,4.16,;4.67,4.93,;4.67,6.47,;6,4.16,;6,2.62,;7.34,1.85,;8.67,2.62,;8.67,4.16,;7.34,4.93,;.67,-.46,;2.13,.02,;3.04,-1.23,;2.13,-2.47,;2.9,-3.81,;2.13,-5.14,;2.9,-6.47,;4.44,-6.47,;5.21,-5.14,;6.75,-5.14,;4.44,-3.81,;.67,-2,;-.67,-2.77,)|
Show InChI InChI=1S/C29H32FN7O2/c30-20-5-4-6-23(17-20)37-18-31-25-26(34-29(35-27(25)37)33-22-11-13-24(38)14-12-22)32-21-9-7-19(8-10-21)28(39)36-15-2-1-3-16-36/h4-10,17-18,22,24,38H,1-3,11-16H2,(H2,32,33,34,35)/t22-,24-
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>1.00E+4n/an/a7.524



The Scripps Research Institute





Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
More data for this
Ligand-Target Pair