new BindingDB logo
myBDB logout

BDBM50425784 CHEMBL2316872

SMILES: COc1n[nH]c2ncc(cc12)C#Cc1cc(ccc1C)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F

InChI Key: InChIKey=PJUBIESWUWVCHJ-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 = 50425784   
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))
BDBM50425784
PNG
(CHEMBL2316872)
Show SMILES COc1n[nH]c2ncc(cc12)C#Cc1cc(ccc1C)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H29F3N6O2/c1-19-4-6-22(15-21(19)7-5-20-14-25-27(34-17-20)36-37-29(25)41-3)28(40)35-24-9-8-23(26(16-24)30(31,32)33)18-39-12-10-38(2)11-13-39/h4,6,8-9,14-17H,10-13,18H2,1-3H3,(H,35,40)(H,34,36,37)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.90n/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