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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Epidermal growth factor receptor [T790M,L858R]' and Ligand = 'BDBM318883'   
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
Epidermal growth factor receptor [T790M,L858R]


(Homo sapiens (Human))
BDBM318883
PNG
(N-(2-cyano-3-(2-((4-(4-methylpiperazin-1-yl)phenyl...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4C#N)c3n2)cc1
Show InChI InChI=1S/C29H27N7O/c1-3-27(37)33-26-9-5-7-23(25(26)18-30)24-8-4-6-20-19-31-29(34-28(20)24)32-21-10-12-22(13-11-21)36-16-14-35(2)15-17-36/h3-13,19H,1,14-17H2,2H3,(H,33,37)(H,31,32,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
The compound of Formula I binds to a kinase selected from the group consisting of EGFR, EGFR L858R, EGFR T790M, EGFR del E746-A750, or EGFR L858R/T79...


US Patent US10172868 (2019)


BindingDB Entry DOI: 10.7270/Q25141BX
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [T790M,L858R]


(Homo sapiens (Human))
BDBM318883
PNG
(N-(2-cyano-3-(2-((4-(4-methylpiperazin-1-yl)phenyl...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4C#N)c3n2)cc1
Show InChI InChI=1S/C29H27N7O/c1-3-27(37)33-26-9-5-7-23(25(26)18-30)24-8-4-6-20-19-31-29(34-28(20)24)32-21-10-12-22(13-11-21)36-16-14-35(2)15-17-36/h3-13,19H,1,14-17H2,2H3,(H,33,37)(H,31,32,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/an/an/a


TBA

Assay Description
EGFR (T790M)(L858R):The 2×EGFR (ErbB1) T790M L858R/Tyr 04 mixture is prepared in 50 mM HEPES pH 6.5, 0.01% BRIJ-35, 10 mM MgCl2, 1 mM EGTA, 0.02% NaN...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2571G7W
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [T790M,L858R]


(Homo sapiens (Human))
BDBM318883
PNG
(N-(2-cyano-3-(2-((4-(4-methylpiperazin-1-yl)phenyl...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4C#N)c3n2)cc1
Show InChI InChI=1S/C29H27N7O/c1-3-27(37)33-26-9-5-7-23(25(26)18-30)24-8-4-6-20-19-31-29(34-28(20)24)32-21-10-12-22(13-11-21)36-16-14-35(2)15-17-36/h3-13,19H,1,14-17H2,2H3,(H,33,37)(H,31,32,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
(i) Peptide/Kinase Mixtures for measurement of EGFR (ErbB1):The 2×EGFR (ErbB1)/Tyr 04 mixture is prepared in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM...


US Patent US10653701 (2020)


BindingDB Entry DOI: 10.7270/Q2TB19XQ
More data for this
Ligand-Target Pair