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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 395.4
BDBM286291

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 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
Calmodulin-domain protein kinase 1


(Toxoplasma gondii)
BDBM286291
PNG
(5-amino-1-(tert-butyl)-3-(7- (neopentyloxy)quinoli...)
Show SMILES CC(C)(C)COc1ccc2cc(cnc2c1)-c1nn(c(N)c1C(N)=O)C(C)(C)C
Show InChI InChI=1S/C22H29N5O2/c1-21(2,3)12-29-15-8-7-13-9-14(11-25-16(13)10-15)18-17(20(24)28)19(23)27(26-18)22(4,5)6/h7-11H,12,23H2,1-6H3,(H2,24,28)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 175n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 pepti...


Bioorg Med Chem Lett 19: 1199-205 (2009)


BindingDB Entry DOI: 10.7270/Q23J3G91
More data for this
Ligand-Target Pair
Uncharacterized protein


(Cryptosporidium parvum)
BDBM286291
PNG
(5-amino-1-(tert-butyl)-3-(7- (neopentyloxy)quinoli...)
Show SMILES CC(C)(C)COc1ccc2cc(cnc2c1)-c1nn(c(N)c1C(N)=O)C(C)(C)C
Show InChI InChI=1S/C22H29N5O2/c1-21(2,3)12-29-15-8-7-13-9-14(11-25-16(13)10-15)18-17(20(24)28)19(23)27(26-18)22(4,5)6/h7-11H,12,23H2,1-6H3,(H2,24,28)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 255n/an/an/an/an/an/a



University of Washington Through its Center For Commercialization

US Patent


Assay Description
Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 pepti...


US Patent US9518026 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7JN4
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1


(Toxoplasma gondii)
BDBM286291
PNG
(5-amino-1-(tert-butyl)-3-(7- (neopentyloxy)quinoli...)
Show SMILES CC(C)(C)COc1ccc2cc(cnc2c1)-c1nn(c(N)c1C(N)=O)C(C)(C)C
Show InChI InChI=1S/C22H29N5O2/c1-21(2,3)12-29-15-8-7-13-9-14(11-25-16(13)10-15)18-17(20(24)28)19(23)27(26-18)22(4,5)6/h7-11H,12,23H2,1-6H3,(H2,24,28)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 258n/an/an/an/an/an/a



University of Washington Through its Center For Commercialization

US Patent


Assay Description
Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 pepti...


US Patent US9518026 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7JN4
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Cryptosporidium parvum)
BDBM286291
PNG
(5-amino-1-(tert-butyl)-3-(7- (neopentyloxy)quinoli...)
Show SMILES CC(C)(C)COc1ccc2cc(cnc2c1)-c1nn(c(N)c1C(N)=O)C(C)(C)C
Show InChI InChI=1S/C22H29N5O2/c1-21(2,3)12-29-15-8-7-13-9-14(11-25-16(13)10-15)18-17(20(24)28)19(23)27(26-18)22(4,5)6/h7-11H,12,23H2,1-6H3,(H2,24,28)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 490n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 pepti...


Bioorg Med Chem Lett 19: 1199-205 (2009)


BindingDB Entry DOI: 10.7270/Q23J3G91
More data for this
Ligand-Target Pair