new BindingDB logo
myBDB logout

BDBM50425789 CHEMBL2316585

SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccc(C4CC4)c(c3)C#Cc3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1

InChI Key: InChIKey=IVHGBCHHMXTINX-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 = 50425789   
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))
BDBM50425789
PNG
(CHEMBL2316585)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C4CC4)c(c3)C#Cc3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C31H29F3N6O/c1-39-10-12-40(13-11-39)19-24-6-8-26(16-28(24)31(32,33)34)37-30(41)23-7-9-27(21-4-5-21)22(15-23)3-2-20-14-25-18-36-38-29(25)35-17-20/h6-9,14-18,21H,4-5,10-13,19H2,1H3,(H,37,41)(H,35,36,38)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.10n/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