BDBM50322823 (S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide::AFATINIB::CHEMBL1173655::US10085983, Compound BIBW2992::US10196365, Afatinib::US10435400, Compound BIBW2992::US11896597, Compound Afatinib::US9388170, Afatinib::US9890168, Compound BIBW2992::WO2022090481, Example afatinib

SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1

InChI Key InChIKey=ULXXDDBFHOBEHA-CWDCEQMOSA-N

Data  139 IC50  444 Kd  5 EC50

PDB links: 1 PDB ID matches this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50322823   

TargetReceptor tyrosine-protein kinase erbB-2(Human)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50322823((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Affinity DataIC50:  17nMAssay Description:Inhibition of wild type HER2 (unknown origin) incubated for 5 mins by HTRF assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReceptor tyrosine-protein kinase erbB-2(Human)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50322823((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Affinity DataKd:  5nMAssay Description:Binding constant for ERBB2 kinase domainMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReceptor tyrosine-protein kinase erbB-2(Human)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50322823((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Affinity DataIC50:  14nMAssay Description:Inhibition of ErbB2More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReceptor tyrosine-protein kinase erbB-2(Human)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50322823((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Affinity DataIC50:  73.7nMAssay Description:The kinase analysis in vitro was performed using the HTRF kinEASE TK kit of Invitrogen Co., the procedure steps were carried out according to instruc...More data for this Ligand-Target Pair
In DepthDetails US Patent

TargetReceptor tyrosine-protein kinase erbB-2(Human)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50322823((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Affinity DataIC50:  14nMAssay Description:Inhibition of HER2 (unknown origin) using pEY as substrate incubated for 30 mins by ELISAMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReceptor tyrosine-protein kinase erbB-2(Human)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50322823((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Affinity DataIC50:  14nMAssay Description:Inhibition of human GST-fused HER2 kinase domain expressed in baculovirus expression system measured after 30 mins by ELISAMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReceptor tyrosine-protein kinase erbB-2(Human)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50322823((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Affinity DataIC50:  74nMAssay Description:Inhibition of recombinant human His-tagged HER2 catalytic domain (676 to 1255 residues) expressed in baculovirus expression system using TK-biotin pe...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReceptor tyrosine-protein kinase erbB-2(Human)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50322823((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Affinity DataIC50:  14nMAssay Description:Irreversible inhibition of HER2 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReceptor tyrosine-protein kinase erbB-2(Human)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50322823((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Affinity DataIC50:  37nMAssay Description:Inhibition of human C-terminal His6-tagged ERBB2 (676 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as subst...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReceptor tyrosine-protein kinase erbB-2(Human)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50322823((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Affinity DataIC50:  7.70nMAssay Description:Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated fo...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReceptor tyrosine-protein kinase erbB-2(Human)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50322823((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Affinity DataIC50:  14nMAssay Description:Inhibition of HER2 phosphorylation (unknown origin)More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReceptor tyrosine-protein kinase erbB-2(Human)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50322823((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Affinity DataEC50:  3nMAssay Description:Inhibition of wild-type HER2 phosphorylation in human BT-474 cellsMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReceptor tyrosine-protein kinase erbB-2(Human)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50322823((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Affinity DataIC50:  14nMAssay Description:Inhibition of HER2 (unknown origin) using pEY (4:1) as substrateMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReceptor tyrosine-protein kinase erbB-2(Human)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50322823((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Affinity DataIC50:  13nMAssay Description:Inhibition of HER2 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReceptor tyrosine-protein kinase erbB-2(Human)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50322823((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Affinity DataIC50:  2nMAssay Description:Inhibition of HER2 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails PubMed