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BDBM50209349 CHEMBL396287::N-[3-(4-{4-[1-(3-Chloro-benzoyl)-piperidin-4-yloxy]-3-methyl-phenylamino}-quinazolin-6-yl)-prop-2-ynyl]-2-methoxy-acetamide

SMILES: COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(CC4)C(=O)c4cccc(Cl)c4)c(C)c3)c2c1

InChI Key: InChIKey=UBLCGEZIPYNWGJ-UHFFFAOYSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50209349   
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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50209349
PNG
(CHEMBL396287 | N-[3-(4-{4-[1-(3-Chloro-benzoyl)-pi...)
Show SMILES COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(CC4)C(=O)c4cccc(Cl)c4)c(C)c3)c2c1
Show InChI InChI=1S/C33H32ClN5O4/c1-22-17-26(9-11-30(22)43-27-12-15-39(16-13-27)33(41)24-6-3-7-25(34)19-24)38-32-28-18-23(8-10-29(28)36-21-37-32)5-4-14-35-31(40)20-42-2/h3,6-11,17-19,21,27H,12-16,20H2,1-2H3,(H,35,40)(H,36,37,38)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 75n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of erbB2 in NH3T3 cells


Bioorg Med Chem Lett 17: 3081-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.046
BindingDB Entry DOI: 10.7270/Q2K073ZB
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50209349
PNG
(CHEMBL396287 | N-[3-(4-{4-[1-(3-Chloro-benzoyl)-pi...)
Show SMILES COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(CC4)C(=O)c4cccc(Cl)c4)c(C)c3)c2c1
Show InChI InChI=1S/C33H32ClN5O4/c1-22-17-26(9-11-30(22)43-27-12-15-39(16-13-27)33(41)24-6-3-7-25(34)19-24)38-32-28-18-23(8-10-29(28)36-21-37-32)5-4-14-35-31(40)20-42-2/h3,6-11,17-19,21,27H,12-16,20H2,1-2H3,(H,35,40)(H,36,37,38)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 210n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of erbB2 expressed in Sf9 cells


Bioorg Med Chem Lett 17: 3081-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.046
BindingDB Entry DOI: 10.7270/Q2K073ZB
More data for this
Ligand-Target Pair