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BDBM50505838 CHEMBL4537790

SMILES: C[C@@H]1CCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)\N=C2/Nc3ccc(CN4CCN(C)CC4)cc3N2C1

InChI Key: InChIKey=AIQBYZOTCIQTGW-HXUWFJFHSA-N

Data: 1 IC50

PDB links: 2 PDB IDs match this monomer.

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 = 50505838   
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
Epidermal growth factor receptor erbB1


(Mus musculus)
BDBM50505838
PNG
(CHEMBL4537790)
Show SMILES C[C@@H]1CCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)\N=C2/Nc3ccc(CN4CCN(C)CC4)cc3N2C1 |r,c:23|
Show InChI InChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1
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MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 190n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell proliferation incubated for 72 hrs by Celltiter-Glo luminescent cell v...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)