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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 423.5
BDBM340923

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

Found 8 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
cGMP-dependent protein kinase


()
BDBM340923
PNG
(1-isopropyl-3-(6-(2-methylbenzyloxy)naphthalen- 2-...)
Show SMILES CC(C)n1nc(-c2ccc3cc(OCc4ccccc4C)ccc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C26H25N5O/c1-16(2)31-26-23(25(27)28-15-29-26)24(30-31)20-9-8-19-13-22(11-10-18(19)12-20)32-14-21-7-5-4-6-17(21)3/h4-13,15-16H,14H2,1-3H3,(H2,27,28,29)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 18.6n/an/an/an/an/an/a


TBA

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...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K077GQ
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1


(Toxoplasma gondii)
BDBM340923
PNG
(1-isopropyl-3-(6-(2-methylbenzyloxy)naphthalen- 2-...)
Show SMILES CC(C)n1nc(-c2ccc3cc(OCc4ccccc4C)ccc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C26H25N5O/c1-16(2)31-26-23(25(27)28-15-29-26)24(30-31)20-9-8-19-13-22(11-10-18(19)12-20)32-14-21-7-5-4-6-17(21)3/h4-13,15-16H,14H2,1-3H3,(H2,27,28,29)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 18.6n/an/an/an/an/an/a



UNIVERSITY OF WASHINGTON THROUGH ITS CENTER FOR CO

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 US10544104 (2020)


BindingDB Entry DOI: 10.7270/Q2D79DSF
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1


(Toxoplasma gondii)
BDBM340923
PNG
(1-isopropyl-3-(6-(2-methylbenzyloxy)naphthalen- 2-...)
Show SMILES CC(C)n1nc(-c2ccc3cc(OCc4ccccc4C)ccc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C26H25N5O/c1-16(2)31-26-23(25(27)28-15-29-26)24(30-31)20-9-8-19-13-22(11-10-18(19)12-20)32-14-21-7-5-4-6-17(21)3/h4-13,15-16H,14H2,1-3H3,(H2,27,28,29)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 18.6n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts a...


US Patent US9765037 (2017)


BindingDB Entry DOI: 10.7270/Q2B56MVC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM340923
PNG
(1-isopropyl-3-(6-(2-methylbenzyloxy)naphthalen- 2-...)
Show SMILES CC(C)n1nc(-c2ccc3cc(OCc4ccccc4C)ccc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C26H25N5O/c1-16(2)31-26-23(25(27)28-15-29-26)24(30-31)20-9-8-19-13-22(11-10-18(19)12-20)32-14-21-7-5-4-6-17(21)3/h4-13,15-16H,14H2,1-3H3,(H2,27,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 33.3n/an/an/an/an/an/a



UNIVERSITY OF WASHINGTON THROUGH ITS CENTER FOR CO

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 US10544104 (2020)


BindingDB Entry DOI: 10.7270/Q2D79DSF
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM340923
PNG
(1-isopropyl-3-(6-(2-methylbenzyloxy)naphthalen- 2-...)
Show SMILES CC(C)n1nc(-c2ccc3cc(OCc4ccccc4C)ccc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C26H25N5O/c1-16(2)31-26-23(25(27)28-15-29-26)24(30-31)20-9-8-19-13-22(11-10-18(19)12-20)32-14-21-7-5-4-6-17(21)3/h4-13,15-16H,14H2,1-3H3,(H2,27,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 112n/an/an/an/an/an/a



UNIVERSITY OF WASHINGTON THROUGH ITS CENTER FOR CO

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 US10544104 (2020)


BindingDB Entry DOI: 10.7270/Q2D79DSF
More data for this
Ligand-Target Pair
Calcium/calmodulin dependent protein kinase with a kinas domain and 4 calmodulin-like EF hands


(Cryptosporidium parvum (strain Iowa II))
BDBM340923
PNG
(1-isopropyl-3-(6-(2-methylbenzyloxy)naphthalen- 2-...)
Show SMILES CC(C)n1nc(-c2ccc3cc(OCc4ccccc4C)ccc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C26H25N5O/c1-16(2)31-26-23(25(27)28-15-29-26)24(30-31)20-9-8-19-13-22(11-10-18(19)12-20)32-14-21-7-5-4-6-17(21)3/h4-13,15-16H,14H2,1-3H3,(H2,27,28,29)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 210n/an/an/an/an/an/a


TBA

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...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2K077GQ
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Cryptosporidium parvum)
BDBM340923
PNG
(1-isopropyl-3-(6-(2-methylbenzyloxy)naphthalen- 2-...)
Show SMILES CC(C)n1nc(-c2ccc3cc(OCc4ccccc4C)ccc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C26H25N5O/c1-16(2)31-26-23(25(27)28-15-29-26)24(30-31)20-9-8-19-13-22(11-10-18(19)12-20)32-14-21-7-5-4-6-17(21)3/h4-13,15-16H,14H2,1-3H3,(H2,27,28,29)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 210n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Two types of enzyme assays were developed to follow TgCDPK1 activity, a radiometric scintillation proximity assay measured the labeled γ-phospha...


US Patent US9765037 (2017)


BindingDB Entry DOI: 10.7270/Q2B56MVC
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1, putative


(Cryptosporidium parvum (strain Iowa II))
BDBM340923
PNG
(1-isopropyl-3-(6-(2-methylbenzyloxy)naphthalen- 2-...)
Show SMILES CC(C)n1nc(-c2ccc3cc(OCc4ccccc4C)ccc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C26H25N5O/c1-16(2)31-26-23(25(27)28-15-29-26)24(30-31)20-9-8-19-13-22(11-10-18(19)12-20)32-14-21-7-5-4-6-17(21)3/h4-13,15-16H,14H2,1-3H3,(H2,27,28,29)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 210n/an/an/an/an/an/a



UNIVERSITY OF WASHINGTON THROUGH ITS CENTER FOR CO

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 US10544104 (2020)


BindingDB Entry DOI: 10.7270/Q2D79DSF
More data for this
Ligand-Target Pair