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BDBM50389698 CHEMBL2070065::US9765037, Compound 37

SMILES: Nc1ncnc2n(CC3CCNCC3)nc(-c3ccc4cc(OCc5ccccc5Cl)ccc4c3)c12

InChI Key: InChIKey=ALIRNZFSPVRFPC-UHFFFAOYSA-N

Data: 5 IC50

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 5 hits for monomerid = 50389698   
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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50389698
PNG
(CHEMBL2070065 | US9765037, Compound 37)
Show SMILES Nc1ncnc2n(CC3CCNCC3)nc(-c3ccc4cc(OCc5ccccc5Cl)ccc4c3)c12
Show InChI InChI=1S/C28H27ClN6O/c29-24-4-2-1-3-22(24)16-36-23-8-7-19-13-21(6-5-20(19)14-23)26-25-27(30)32-17-33-28(25)35(34-26)15-18-9-11-31-12-10-18/h1-8,13-14,17-18,31H,9-12,15-16H2,(H2,30,32,33)
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UniProtKB/SwissProt

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Article
PubMed
n/an/a 1.80E+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
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50389698
PNG
(CHEMBL2070065 | US9765037, Compound 37)
Show SMILES Nc1ncnc2n(CC3CCNCC3)nc(-c3ccc4cc(OCc5ccccc5Cl)ccc4c3)c12
Show InChI InChI=1S/C28H27ClN6O/c29-24-4-2-1-3-22(24)16-36-23-8-7-19-13-21(6-5-20(19)14-23)26-25-27(30)32-17-33-28(25)35(34-26)15-18-9-11-31-12-10-18/h1-8,13-14,17-18,31H,9-12,15-16H2,(H2,30,32,33)
PDB

GoogleScholar
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PC sid
UniChem

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US Patent
n/an/a 1.30n/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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50389698
PNG
(CHEMBL2070065 | US9765037, Compound 37)
Show SMILES Nc1ncnc2n(CC3CCNCC3)nc(-c3ccc4cc(OCc5ccccc5Cl)ccc4c3)c12
Show InChI InChI=1S/C28H27ClN6O/c29-24-4-2-1-3-22(24)16-36-23-8-7-19-13-21(6-5-20(19)14-23)26-25-27(30)32-17-33-28(25)35(34-26)15-18-9-11-31-12-10-18/h1-8,13-14,17-18,31H,9-12,15-16H2,(H2,30,32,33)
PDB
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Reactome pathway
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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US Patent
n/an/a>1.00E+4n/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)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50389698
PNG
(CHEMBL2070065 | US9765037, Compound 37)
Show SMILES Nc1ncnc2n(CC3CCNCC3)nc(-c3ccc4cc(OCc5ccccc5Cl)ccc4c3)c12
Show InChI InChI=1S/C28H27ClN6O/c29-24-4-2-1-3-22(24)16-36-23-8-7-19-13-21(6-5-20(19)14-23)26-25-27(30)32-17-33-28(25)35(34-26)15-18-9-11-31-12-10-18/h1-8,13-14,17-18,31H,9-12,15-16H2,(H2,30,32,33)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 1.76E+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)

More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1 (CDPK1)


(Cryptosporidium parvum)
BDBM50389698
PNG
(CHEMBL2070065 | US9765037, Compound 37)
Show SMILES Nc1ncnc2n(CC3CCNCC3)nc(-c3ccc4cc(OCc5ccccc5Cl)ccc4c3)c12
Show InChI InChI=1S/C28H27ClN6O/c29-24-4-2-1-3-22(24)16-36-23-8-7-19-13-21(6-5-20(19)14-23)26-25-27(30)32-17-33-28(25)35(34-26)15-18-9-11-31-12-10-18/h1-8,13-14,17-18,31H,9-12,15-16H2,(H2,30,32,33)
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 0.800n/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)

More data for this
Ligand-Target Pair