new BindingDB logo
myBDB logout

BDBM50425781 CHEMBL2316581

SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4ncnn4c3)cc2C(F)(F)F)CC1

InChI Key: InChIKey=VVUAISPVTHIENZ-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 50425781   
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 ABL1


(Homo sapiens (Human))
BDBM50425781
PNG
(CHEMBL2316581)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4ncnn4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H26F3N7O/c1-19-3-5-22(13-21(19)6-4-20-15-32-27-33-18-34-38(27)16-20)26(39)35-24-8-7-23(25(14-24)28(29,30)31)17-37-11-9-36(2)10-12-37/h3,5,7-8,13-16,18H,9-12,17H2,1-2H3,(H,35,39)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair