new BindingDB logo
myBDB logout

BDBM50381097 CHEMBL2017557

SMILES: CCC(O)(CC)c1ccc2cc([nH]c2c1)-c1n[nH]c2cc(sc12)-c1ccccc1

InChI Key: InChIKey=YBKODNZGBUDZRA-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 = 50381097   
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50381097
PNG
(CHEMBL2017557)
Show SMILES CCC(O)(CC)c1ccc2cc([nH]c2c1)-c1n[nH]c2cc(sc12)-c1ccccc1
Show InChI InChI=1S/C24H23N3OS/c1-3-24(28,4-2)17-11-10-16-12-19(25-18(16)13-17)22-23-20(26-27-22)14-21(29-23)15-8-6-5-7-9-15/h5-14,25,28H,3-4H2,1-2H3,(H,26,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.60n/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...


Bioorg Med Chem Lett 22: 3296-300 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.016
BindingDB Entry DOI: 10.7270/Q2BG2Q00
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK


(Homo sapiens (Human))
BDBM50381097
PNG
(CHEMBL2017557)
Show SMILES CCC(O)(CC)c1ccc2cc([nH]c2c1)-c1n[nH]c2cc(sc12)-c1ccccc1
Show InChI InChI=1S/C24H23N3OS/c1-3-24(28,4-2)17-11-10-16-12-19(25-18(16)13-17)22-23-20(26-27-22)14-21(29-23)15-8-6-5-7-9-15/h5-14,25,28H,3-4H2,1-2H3,(H,26,27)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 441n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 3296-300 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.016
BindingDB Entry DOI: 10.7270/Q2BG2Q00
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50381097
PNG
(CHEMBL2017557)
Show SMILES CCC(O)(CC)c1ccc2cc([nH]c2c1)-c1n[nH]c2cc(sc12)-c1ccccc1
Show InChI InChI=1S/C24H23N3OS/c1-3-24(28,4-2)17-11-10-16-12-19(25-18(16)13-17)22-23-20(26-27-22)14-21(29-23)15-8-6-5-7-9-15/h5-14,25,28H,3-4H2,1-2H3,(H,26,27)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 203n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 3296-300 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.016
BindingDB Entry DOI: 10.7270/Q2BG2Q00
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50381097
PNG
(CHEMBL2017557)
Show SMILES CCC(O)(CC)c1ccc2cc([nH]c2c1)-c1n[nH]c2cc(sc12)-c1ccccc1
Show InChI InChI=1S/C24H23N3OS/c1-3-24(28,4-2)17-11-10-16-12-19(25-18(16)13-17)22-23-20(26-27-22)14-21(29-23)15-8-6-5-7-9-15/h5-14,25,28H,3-4H2,1-2H3,(H,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.47E+3n/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...


Bioorg Med Chem Lett 22: 3296-300 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.016
BindingDB Entry DOI: 10.7270/Q2BG2Q00
More data for this
Ligand-Target Pair