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BDBM50345705 1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine::1-isopropyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine::CHEMBL1231370::CHEMBL2069954::US9765037, Compound 3

SMILES: CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12

InChI Key: InChIKey=QFGDRGRJMYSRIW-UHFFFAOYSA-N

Data: 7 IC50

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50345705   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345705
PNG
(1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyr...)
Show SMILES CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
PDB

UniProtKB/TrEMBL

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MMDB
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



University of Washington.

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90...


ACS Med Chem Lett 1: 331-335 (2011)


Article DOI: 10.1021/ml100096t
BindingDB Entry DOI: 10.7270/Q2JW8FV5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50345705
PNG
(1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyr...)
Show SMILES CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
PDB
MMDB

KEGG

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PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a 8.80E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphorimaging method


J Med Chem 55: 2416-26 (2012)


Article DOI: 10.1021/jm201713h
BindingDB Entry DOI: 10.7270/Q2P2706V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50345705
PNG
(1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyr...)
Show SMILES CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
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KEGG

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US Patent
n/an/a 8.80E+3n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)


BindingDB Entry DOI: 10.7270/Q2B56MVC
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1 (CDPK1)


(Cryptosporidium parvum)
BDBM50345705
PNG
(1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyr...)
Show SMILES CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


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US Patent
n/an/a 147n/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
Tyrosine-protein kinase HCK


(Homo sapiens (Human))
BDBM50345705
PNG
(1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyr...)
Show SMILES CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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GoogleScholar
CHEMBL
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PC cid
PC sid
PDB
UniChem

Patents


Similars

US Patent
n/an/a 1.38E+3n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)


BindingDB Entry DOI: 10.7270/Q2B56MVC
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345705
PNG
(1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyr...)
Show SMILES CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
PDB

UniProtKB/TrEMBL

GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
US Patent
n/an/a 128n/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
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345705
PNG
(1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyr...)
Show SMILES CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
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PC cid
PC sid
PDB
UniChem

Patents


Similars

US Patent
n/an/a 7.90E+3n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)


BindingDB Entry DOI: 10.7270/Q2B56MVC
More data for this
Ligand-Target Pair