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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 322.3
BDBM315509

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

Found 10 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)
BDBM315509
PNG
(US10172858, Table 2.5 | US10544104, Compound 27 | ...)
Show SMILES COc1ccc2[nH]c(cc2c1)-c1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H18N6O/c1-9(2)23-17-14(16(18)19-8-20-17)15(22-23)13-7-10-6-11(24-3)4-5-12(10)21-13/h4-9,21H,1-3H3,(H2,18,19,20)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 56.9n/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
Calmodulin-domain protein kinase 1


(Toxoplasma gondii)
BDBM315509
PNG
(US10172858, Table 2.5 | US10544104, Compound 27 | ...)
Show SMILES COc1ccc2[nH]c(cc2c1)-c1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H18N6O/c1-9(2)23-17-14(16(18)19-8-20-17)15(22-23)13-7-10-6-11(24-3)4-5-12(10)21-13/h4-9,21H,1-3H3,(H2,18,19,20)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 56.9n/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
cGMP-dependent protein kinase


()
BDBM315509
PNG
(US10172858, Table 2.5 | US10544104, Compound 27 | ...)
Show SMILES COc1ccc2[nH]c(cc2c1)-c1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H18N6O/c1-9(2)23-17-14(16(18)19-8-20-17)15(22-23)13-7-10-6-11(24-3)4-5-12(10)21-13/h4-9,21H,1-3H3,(H2,18,19,20)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 56.9n/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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM315509
PNG
(US10172858, Table 2.5 | US10544104, Compound 27 | ...)
Show SMILES COc1ccc2[nH]c(cc2c1)-c1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H18N6O/c1-9(2)23-17-14(16(18)19-8-20-17)15(22-23)13-7-10-6-11(24-3)4-5-12(10)21-13/h4-9,21H,1-3H3,(H2,18,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>500n/an/an/an/an/an/a



Intellikine LLC

US Patent


Assay Description
Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α, p110δ/p85α from Upstate, and p110γ from Sigma) or...


US Patent US9828378 (2017)


BindingDB Entry DOI: 10.7270/Q2542QWN
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM315509
PNG
(US10172858, Table 2.5 | US10544104, Compound 27 | ...)
Show SMILES COc1ccc2[nH]c(cc2c1)-c1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H18N6O/c1-9(2)23-17-14(16(18)19-8-20-17)15(22-23)13-7-10-6-11(24-3)4-5-12(10)21-13/h4-9,21H,1-3H3,(H2,18,19,20)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>500n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent


Assay Description
This assay is relatively simple, reasonably sensitive, and the peptide substrate can be adjusted both in terms of sequence and concentration to meet ...


US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315509
PNG
(US10172858, Table 2.5 | US10544104, Compound 27 | ...)
Show SMILES COc1ccc2[nH]c(cc2c1)-c1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H18N6O/c1-9(2)23-17-14(16(18)19-8-20-17)15(22-23)13-7-10-6-11(24-3)4-5-12(10)21-13/h4-9,21H,1-3H3,(H2,18,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>500n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent


Assay Description
This assay is relatively simple, reasonably sensitive, and the peptide substrate can be adjusted both in terms of sequence and concentration to meet ...


US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Cytosolic arginine sensor for mTORC1 subunit 1


(Homo sapiens (Human))
BDBM315509
PNG
(US10172858, Table 2.5 | US10544104, Compound 27 | ...)
Show SMILES COc1ccc2[nH]c(cc2c1)-c1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H18N6O/c1-9(2)23-17-14(16(18)19-8-20-17)15(22-23)13-7-10-6-11(24-3)4-5-12(10)21-13/h4-9,21H,1-3H3,(H2,18,19,20)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>500n/an/an/an/an/an/a



Intellikine LLC

US Patent


Assay Description
Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α, p110δ/p85α from Upstate, and p110γ from Sigma) or...


US Patent US9828378 (2017)


BindingDB Entry DOI: 10.7270/Q2542QWN
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1, putative


(Cryptosporidium parvum (strain Iowa II))
BDBM315509
PNG
(US10172858, Table 2.5 | US10544104, Compound 27 | ...)
Show SMILES COc1ccc2[nH]c(cc2c1)-c1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H18N6O/c1-9(2)23-17-14(16(18)19-8-20-17)15(22-23)13-7-10-6-11(24-3)4-5-12(10)21-13/h4-9,21H,1-3H3,(H2,18,19,20)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 623n/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-dependent protein kinase 1


(Cryptosporidium parvum)
BDBM315509
PNG
(US10172858, Table 2.5 | US10544104, Compound 27 | ...)
Show SMILES COc1ccc2[nH]c(cc2c1)-c1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H18N6O/c1-9(2)23-17-14(16(18)19-8-20-17)15(22-23)13-7-10-6-11(24-3)4-5-12(10)21-13/h4-9,21H,1-3H3,(H2,18,19,20)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 623n/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
Calcium/calmodulin dependent protein kinase with a kinas domain and 4 calmodulin-like EF hands


(Cryptosporidium parvum (strain Iowa II))
BDBM315509
PNG
(US10172858, Table 2.5 | US10544104, Compound 27 | ...)
Show SMILES COc1ccc2[nH]c(cc2c1)-c1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H18N6O/c1-9(2)23-17-14(16(18)19-8-20-17)15(22-23)13-7-10-6-11(24-3)4-5-12(10)21-13/h4-9,21H,1-3H3,(H2,18,19,20)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 623n/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