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BDBM50402825 CHEMBL2204098

SMILES: COC(=O)c1c(CN2CC[C@H](C2)S(C)(=O)=O)c(=O)c2ccc(F)cc2n1-c1ccccc1

InChI Key: InChIKey=QRCYLXLFEDYBSA-QGZVFWFLSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50402825   
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
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50402825
PNG
(CHEMBL2204098)
Show SMILES COC(=O)c1c(CN2CC[C@H](C2)S(C)(=O)=O)c(=O)c2ccc(F)cc2n1-c1ccccc1 |r|
Show InChI InChI=1S/C23H23FN2O5S/c1-31-23(28)21-19(14-25-11-10-17(13-25)32(2,29)30)22(27)18-9-8-15(24)12-20(18)26(21)16-6-4-3-5-7-16/h3-9,12,17H,10-11,13-14H2,1-2H3/t17-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.31E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 22: 7381-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.066
BindingDB Entry DOI: 10.7270/Q27S7PZ6
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50402825
PNG
(CHEMBL2204098)
Show SMILES COC(=O)c1c(CN2CC[C@H](C2)S(C)(=O)=O)c(=O)c2ccc(F)cc2n1-c1ccccc1 |r|
Show InChI InChI=1S/C23H23FN2O5S/c1-31-23(28)21-19(14-25-11-10-17(13-25)32(2,29)30)22(27)18-9-8-15(24)12-20(18)26(21)16-6-4-3-5-7-16/h3-9,12,17H,10-11,13-14H2,1-2H3/t17-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 22: 7381-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.066
BindingDB Entry DOI: 10.7270/Q27S7PZ6
More data for this
Ligand-Target Pair