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BDBM50381093 CHEMBL2017554

SMILES: CCC(O)(CC)c1cc(OCCN2CCOCC2)c2cc([nH]c2c1)-c1n[nH]c2ccsc12

InChI Key: InChIKey=PVCKRSKEOOWVMP-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50381093   
Target
(Institution)
LigandTarget
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50381093
PNG
(CHEMBL2017554)
Show SMILES CCC(O)(CC)c1cc(OCCN2CCOCC2)c2cc([nH]c2c1)-c1n[nH]c2ccsc12
Show InChI InChI=1S/C24H30N4O3S/c1-3-24(29,4-2)16-13-19-17(21(14-16)31-11-8-28-6-9-30-10-7-28)15-20(25-19)22-23-18(26-27-22)5-12-32-23/h5,12-15,25,29H,3-4,6-11H2,1-2H3,(H,26,27)
PDB
MMDB

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UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a 10.9n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminus His6 tagged Itk (357-620) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation coun...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK (TXK)


(Homo sapiens (Human))
BDBM50381093
PNG
(CHEMBL2017554)
Show SMILES CCC(O)(CC)c1cc(OCCN2CCOCC2)c2cc([nH]c2c1)-c1n[nH]c2ccsc12
Show InChI InChI=1S/C24H30N4O3S/c1-3-24(29,4-2)16-13-19-17(21(14-16)31-11-8-28-6-9-30-10-7-28)15-20(25-19)22-23-18(26-27-22)5-12-32-23/h5,12-15,25,29H,3-4,6-11H2,1-2H3,(H,26,27)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a 55.7n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of Txk autophosphorylation using [33P]ATP by scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM50381093
PNG
(CHEMBL2017554)
Show SMILES CCC(O)(CC)c1cc(OCCN2CCOCC2)c2cc([nH]c2c1)-c1n[nH]c2ccsc12
Show InChI InChI=1S/C24H30N4O3S/c1-3-24(29,4-2)16-13-19-17(21(14-16)31-11-8-28-6-9-30-10-7-28)15-20(25-19)22-23-18(26-27-22)5-12-32-23/h5,12-15,25,29H,3-4,6-11H2,1-2H3,(H,26,27)
PDB
MMDB

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antibodypedia
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CHEMBL
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PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a 162n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of Lck autophosphorylation using [33P]ATP by scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (human))
BDBM50381093
PNG
(CHEMBL2017554)
Show SMILES CCC(O)(CC)c1cc(OCCN2CCOCC2)c2cc([nH]c2c1)-c1n[nH]c2ccsc12
Show InChI InChI=1S/C24H30N4O3S/c1-3-24(29,4-2)16-13-19-17(21(14-16)31-11-8-28-6-9-30-10-7-28)15-20(25-19)22-23-18(26-27-22)5-12-32-23/h5,12-15,25,29H,3-4,6-11H2,1-2H3,(H,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a 287n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminus His6 tagged Syk (343 to 635) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation c...


Citation and Details
More data for this
Ligand-Target Pair