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BDBM50450867 CHEMBL4206501

SMILES: COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ccnc(n1)-c1cn(C)c2ccccc12

InChI Key: InChIKey=BVNDWJSTWPXVCD-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50450867   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50450867
PNG
(CHEMBL4206501)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ccnc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)31-21-16-22(25(37-6)17-24(21)34(4)15-14-33(2)3)30-26-12-13-29-28(32-26)20-18-35(5)23-11-9-8-10-19(20)23/h7-13,16-18H,1,14-15H2,2-6H3,(H,31,36)(H,29,30,32)
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MMDB

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n/an/a 152n/an/an/an/an/an/a



Wuxi AppTec

Curated by ChEMBL


Assay Description
Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by san...


J Med Chem 60: 3002-3019 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01894
BindingDB Entry DOI: 10.7270/Q25X2CJZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50450867
PNG
(CHEMBL4206501)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ccnc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)31-21-16-22(25(37-6)17-24(21)34(4)15-14-33(2)3)30-26-12-13-29-28(32-26)20-18-35(5)23-11-9-8-10-19(20)23/h7-13,16-18H,1,14-15H2,2-6H3,(H,31,36)(H,29,30,32)
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n/an/a 15n/an/an/an/an/an/a



Wuxi AppTec

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by s...


J Med Chem 60: 3002-3019 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01894
BindingDB Entry DOI: 10.7270/Q25X2CJZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50450867
PNG
(CHEMBL4206501)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ccnc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)31-21-16-22(25(37-6)17-24(21)34(4)15-14-33(2)3)30-26-12-13-29-28(32-26)20-18-35(5)23-11-9-8-10-19(20)23/h7-13,16-18H,1,14-15H2,2-6H3,(H,31,36)(H,29,30,32)
PDB
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KEGG

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antibodypedia
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PC cid
PC sid
UniChem
Article
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n/an/a 36n/an/an/an/an/an/a



Wuxi AppTec

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA


J Med Chem 60: 3002-3019 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01894
BindingDB Entry DOI: 10.7270/Q25X2CJZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50450867
PNG
(CHEMBL4206501)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ccnc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)31-21-16-22(25(37-6)17-24(21)34(4)15-14-33(2)3)30-26-12-13-29-28(32-26)20-18-35(5)23-11-9-8-10-19(20)23/h7-13,16-18H,1,14-15H2,2-6H3,(H,31,36)(H,29,30,32)
PDB
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n/an/a 56n/an/an/an/an/an/a



Wuxi AppTec

Curated by ChEMBL


Assay Description
Inhibition of EGFR exon 19 deletion mutant phosphorylation in human PC9 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandw...


J Med Chem 60: 3002-3019 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01894
BindingDB Entry DOI: 10.7270/Q25X2CJZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50450867
PNG
(CHEMBL4206501)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ccnc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)31-21-16-22(25(37-6)17-24(21)34(4)15-14-33(2)3)30-26-12-13-29-28(32-26)20-18-35(5)23-11-9-8-10-19(20)23/h7-13,16-18H,1,14-15H2,2-6H3,(H,31,36)(H,29,30,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Wuxi AppTec

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/exon 19 deletion mutant phosphorylation in human PC9-DRH cells preincubated for 2 hrs followed by EGF stimulation for 10 min...


J Med Chem 60: 3002-3019 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01894
BindingDB Entry DOI: 10.7270/Q25X2CJZ
More data for this
Ligand-Target Pair