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BDBM50191664 CHEMBL3958006

SMILES: Fc1ccc(Nc2ncnc3cnc(NC(=O)\C=C\CN4CCOCC4)cc23)cc1Cl

InChI Key: InChIKey=JFBQFAKGLQJGIL-OWOJBTEDSA-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 = 50191664   
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
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50191664
PNG
(CHEMBL3958006)
Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)\C=C\CN4CCOCC4)cc23)cc1Cl
Show InChI InChI=1S/C21H20ClFN6O2/c22-16-10-14(3-4-17(16)23)27-21-15-11-19(24-12-18(15)25-13-26-21)28-20(30)2-1-5-29-6-8-31-9-7-29/h1-4,10-13H,5-9H2,(H,24,28,30)(H,25,26,27)/b2-1+
PDB

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n/an/a 1.71E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Irreversible inhibition of human recombinant GST-tagged JAK3 expressed in baculovirus infected Sf9 insect cells assessed as reduction in polyglutamic...


J Med Chem 59: 8103-24 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3VB3
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50191664
PNG
(CHEMBL3958006)
Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)\C=C\CN4CCOCC4)cc23)cc1Cl
Show InChI InChI=1S/C21H20ClFN6O2/c22-16-10-14(3-4-17(16)23)27-21-15-11-19(24-12-18(15)25-13-26-21)28-20(30)2-1-5-29-6-8-31-9-7-29/h1-4,10-13H,5-9H2,(H,24,28,30)(H,25,26,27)/b2-1+
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PC cid
PC sid
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n/an/a 2n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Irreversible inhibition of full length human ERBB1 autophosphorylation transfected in EGF-stimulated mouse NIH/3T3 cells incubated for 2 hrs followed...


J Med Chem 59: 8103-24 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3VB3
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM50191664
PNG
(CHEMBL3958006)
Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)\C=C\CN4CCOCC4)cc23)cc1Cl
Show InChI InChI=1S/C21H20ClFN6O2/c22-16-10-14(3-4-17(16)23)27-21-15-11-19(24-12-18(15)25-13-26-21)28-20(30)2-1-5-29-6-8-31-9-7-29/h1-4,10-13H,5-9H2,(H,24,28,30)(H,25,26,27)/b2-1+
PDB
MMDB

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PC cid
PC sid
UniChem
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n/an/a 43n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Irreversible inhibition of GST-tagged ERBB4 (unknown origin) (Gly-259 to Gly-690 residues) expressed in baculovirus infected Sf9 insect cells assesse...


J Med Chem 59: 8103-24 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3VB3
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50191664
PNG
(CHEMBL3958006)
Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)\C=C\CN4CCOCC4)cc23)cc1Cl
Show InChI InChI=1S/C21H20ClFN6O2/c22-16-10-14(3-4-17(16)23)27-21-15-11-19(24-12-18(15)25-13-26-21)28-20(30)2-1-5-29-6-8-31-9-7-29/h1-4,10-13H,5-9H2,(H,24,28,30)(H,25,26,27)/b2-1+
PDB
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UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
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n/an/a 35n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Irreversible inhibition of GST-tagged ERBB2 (unknown origin) (Ile-675 to Val-1256 residues) expressed in baculovirus infected Sf9 insect cells assess...


J Med Chem 59: 8103-24 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3VB3
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50191664
PNG
(CHEMBL3958006)
Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)\C=C\CN4CCOCC4)cc23)cc1Cl
Show InChI InChI=1S/C21H20ClFN6O2/c22-16-10-14(3-4-17(16)23)27-21-15-11-19(24-12-18(15)25-13-26-21)28-20(30)2-1-5-29-6-8-31-9-7-29/h1-4,10-13H,5-9H2,(H,24,28,30)(H,25,26,27)/b2-1+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 12n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Irreversible inhibition of GST-tagged ERBB1 (unknown origin) (Met-668 to Ala-1211 residues) expressed in baculovirus infected Sf9 insect cells assess...


J Med Chem 59: 8103-24 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3VB3
More data for this
Ligand-Target Pair