BindingDB logo
myBDB logout

BDBM50505843 CHEMBL4449589

SMILES: CC(C)(O)Cn1c2ccccc2[nH]\c1=N/C(=O)c1ccnc(c1)-c1cccnc1

InChI Key: InChIKey=OGMCMDPGFSKWAJ-UHFFFAOYSA-N

Data: 3 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 8 hits for monomerid = 50505843   
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


(Homo sapiens (Human))
BDBM50505843
PNG
(CHEMBL4449589 | US11174245, # I-235)
Show SMILES CC(C)(O)Cn1c2ccccc2[nH]\c1=N/C(=O)c1ccnc(c1)-c1cccnc1
Show InChI InChI=1S/C22H21N5O2/c1-22(2,29)14-27-19-8-4-3-7-17(19)25-21(27)26-20(28)15-9-11-24-18(12-15)16-6-5-10-23-13-16/h3-13,29H,14H2,1-2H3,(H,25,26,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 353n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown origin) (696 to 1022 residues) expressed in insect cells assessed as de...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50505843
PNG
(CHEMBL4449589 | US11174245, # I-235)
Show SMILES CC(C)(O)Cn1c2ccccc2[nH]\c1=N/C(=O)c1ccnc(c1)-c1cccnc1
Show InChI InChI=1S/C22H21N5O2/c1-22(2,29)14-27-19-8-4-3-7-17(19)25-21(27)26-20(28)15-9-11-24-18(12-15)16-6-5-10-23-13-16/h3-13,29H,14H2,1-2H3,(H,25,26,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged wild type EGFR expressed in baculovirus expression system assessed as decrease in phosphorylation of ULigh...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
More data for this
Ligand-Target Pair
Epidermal growth factor receptor erbB1


(Mus musculus)
BDBM50505843
PNG
(CHEMBL4449589 | US11174245, # I-235)
Show SMILES CC(C)(O)Cn1c2ccccc2[nH]\c1=N/C(=O)c1ccnc(c1)-c1cccnc1
Show InChI InChI=1S/C22H21N5O2/c1-22(2,29)14-27-19-8-4-3-7-17(19)25-21(27)26-20(28)15-9-11-24-18(12-15)16-6-5-10-23-13-16/h3-13,29H,14H2,1-2H3,(H,25,26,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.60E+3n/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
EGFR (aa 695-1022)


(Homo sapiens (Human))
BDBM50505843
PNG
(CHEMBL4449589 | US11174245, # I-235)
Show SMILES CC(C)(O)Cn1c2ccccc2[nH]\c1=N/C(=O)c1ccnc(c1)-c1cccnc1
Show InChI InChI=1S/C22H21N5O2/c1-22(2,29)14-27-19-8-4-3-7-17(19)25-21(27)26-20(28)15-9-11-24-18(12-15)16-6-5-10-23-13-16/h3-13,29H,14H2,1-2H3,(H,25,26,28)
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a>1.00E+5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
EGFR (aa 695-1022, L858R, T790M, C797S)


(Homo sapiens (Human))
BDBM50505843
PNG
(CHEMBL4449589 | US11174245, # I-235)
Show SMILES CC(C)(O)Cn1c2ccccc2[nH]\c1=N/C(=O)c1ccnc(c1)-c1cccnc1
Show InChI InChI=1S/C22H21N5O2/c1-22(2,29)14-27-19-8-4-3-7-17(19)25-21(27)26-20(28)15-9-11-24-18(12-15)16-6-5-10-23-13-16/h3-13,29H,14H2,1-2H3,(H,25,26,28)
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 10.7n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
EGFR (aa 695-1022, L858R, T790M, C797S)


(Homo sapiens (Human))
BDBM50505843
PNG
(CHEMBL4449589 | US11174245, # I-235)
Show SMILES CC(C)(O)Cn1c2ccccc2[nH]\c1=N/C(=O)c1ccnc(c1)-c1cccnc1
Show InChI InChI=1S/C22H21N5O2/c1-22(2,29)14-27-19-8-4-3-7-17(19)25-21(27)26-20(28)15-9-11-24-18(12-15)16-6-5-10-23-13-16/h3-13,29H,14H2,1-2H3,(H,25,26,28)
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 440n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
EGFR (aa 695-1022)


(Homo sapiens (Human))
BDBM50505843
PNG
(CHEMBL4449589 | US11174245, # I-235)
Show SMILES CC(C)(O)Cn1c2ccccc2[nH]\c1=N/C(=O)c1ccnc(c1)-c1cccnc1
Show InChI InChI=1S/C22H21N5O2/c1-22(2,29)14-27-19-8-4-3-7-17(19)25-21(27)26-20(28)15-9-11-24-18(12-15)16-6-5-10-23-13-16/h3-13,29H,14H2,1-2H3,(H,25,26,28)
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 8.85E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
EGFR (aa 895-745, aa 751-1022, T790M, C797S)


(Homo sapiens (Human))
BDBM50505843
PNG
(CHEMBL4449589 | US11174245, # I-235)
Show SMILES CC(C)(O)Cn1c2ccccc2[nH]\c1=N/C(=O)c1ccnc(c1)-c1cccnc1
Show InChI InChI=1S/C22H21N5O2/c1-22(2,29)14-27-19-8-4-3-7-17(19)25-21(27)26-20(28)15-9-11-24-18(12-15)16-6-5-10-23-13-16/h3-13,29H,14H2,1-2H3,(H,25,26,28)
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 57.2n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair