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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 579.0
BDBM50182907

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM50182907
PNG
(CHEMBL381080 | N-(3-(2-(4-(4-(3-fluorobenzyloxy)-3...)
Show SMILES CS(=O)(=O)CCC(=O)Nc1cccc(c1)C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
Show InChI InChI=1S/C29H24ClFN4O4S/c1-40(37,38)13-12-28(36)34-24-7-3-4-20(15-24)8-9-22-17-32-19-33-29(22)35-25-10-11-27(26(30)16-25)39-18-21-5-2-6-23(31)14-21/h2-7,10-11,14-17,19H,12-13,18H2,1H3,(H,34,36)(H,32,33,35)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ErbB2


Bioorg Med Chem Lett 16: 2419-22 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.111
BindingDB Entry DOI: 10.7270/Q2JW8DH8
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50182907
PNG
(CHEMBL381080 | N-(3-(2-(4-(4-(3-fluorobenzyloxy)-3...)
Show SMILES CS(=O)(=O)CCC(=O)Nc1cccc(c1)C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
Show InChI InChI=1S/C29H24ClFN4O4S/c1-40(37,38)13-12-28(36)34-24-7-3-4-20(15-24)8-9-22-17-32-19-33-29(22)35-25-10-11-27(26(30)16-25)39-18-21-5-2-6-23(31)14-21/h2-7,10-11,14-17,19H,12-13,18H2,1H3,(H,34,36)(H,32,33,35)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 16: 2419-22 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.111
BindingDB Entry DOI: 10.7270/Q2JW8DH8
More data for this
Ligand-Target Pair