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Patent code US9388170

Compile Data Set for Download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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(L858R, T790M)


(Homo sapiens)
BDBM235633
PNG
(US9388170, 20)
Show SMILES CCN(CC)C\C=C\C(=O)Nc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1O[C@H]1CCOC1
Show InChI InChI=1S/C28H31N5O3/c1-4-20-9-7-10-21(15-20)31-28-23-16-25(32-27(34)11-8-13-33(5-2)6-3)26(17-24(23)29-19-30-28)36-22-12-14-35-18-22/h1,7-11,15-17,19,22H,5-6,12-14,18H2,2-3H3,(H,32,34)(H,29,30,31)/b11-8+/t22-/m0/s1
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PC sid
UniChem
US Patent
n/an/a 6.80n/an/an/an/an/an/a



TBA

US Patent


Assay Description
BT474 Cell Line: 1. 5103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 10...


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens)
BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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Similars

PDB
US Patent
n/an/a 47n/an/an/an/an/an/a



TBA

US Patent


Assay Description
BT474 Cell Line: 1. 5103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 10...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens)
BDBM50123190
PNG
(CHEMBL3622645 | US9388170, 13)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1O[C@H]1CCOC1
Show InChI InChI=1S/C26H27N5O3/c1-4-18-7-5-8-19(13-18)29-26-21-14-23(30-25(32)9-6-11-31(2)3)24(15-22(21)27-17-28-26)34-20-10-12-33-16-20/h1,5-9,13-15,17,20H,10-12,16H2,2-3H3,(H,30,32)(H,27,28,29)/b9-6+/t20-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 57n/an/an/an/an/an/a



TBA

US Patent


Assay Description
BT474 Cell Line: 1. 5103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 10...


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM235633
PNG
(US9388170, 20)
Show SMILES CCN(CC)C\C=C\C(=O)Nc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1O[C@H]1CCOC1
Show InChI InChI=1S/C28H31N5O3/c1-4-20-9-7-10-21(15-20)31-28-23-16-25(32-27(34)11-8-13-33(5-2)6-3)26(17-24(23)29-19-30-28)36-22-12-14-35-18-22/h1,7-11,15-17,19,22H,5-6,12-14,18H2,2-3H3,(H,32,34)(H,29,30,31)/b11-8+/t22-/m0/s1
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B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/an/an/a



TBA

US Patent


Assay Description
BT474 Cell Line: 1. 5103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 10...


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor (T790M)


(Homo sapiens (Human))
BDBM50123190
PNG
(CHEMBL3622645 | US9388170, 13)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1O[C@H]1CCOC1
Show InChI InChI=1S/C26H27N5O3/c1-4-18-7-5-8-19(13-18)29-26-21-14-23(30-25(32)9-6-11-31(2)3)24(15-22(21)27-17-28-26)34-20-10-12-33-16-20/h1,5-9,13-15,17,20H,10-12,16H2,2-3H3,(H,30,32)(H,27,28,29)/b9-6+/t20-/m0/s1
PDB
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B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/an/an/a



TBA

US Patent


Assay Description
BT474 Cell Line: 1. 5103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 10...


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens)
BDBM235633
PNG
(US9388170, 20)
Show SMILES CCN(CC)C\C=C\C(=O)Nc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1O[C@H]1CCOC1
Show InChI InChI=1S/C28H31N5O3/c1-4-20-9-7-10-21(15-20)31-28-23-16-25(32-27(34)11-8-13-33(5-2)6-3)26(17-24(23)29-19-30-28)36-22-12-14-35-18-22/h1,7-11,15-17,19,22H,5-6,12-14,18H2,2-3H3,(H,32,34)(H,29,30,31)/b11-8+/t22-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.79E+3n/an/an/an/an/an/a



TBA

US Patent


Assay Description
A431 Cell Line: 1. 5103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 100...


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens)
BDBM50123190
PNG
(CHEMBL3622645 | US9388170, 13)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1O[C@H]1CCOC1
Show InChI InChI=1S/C26H27N5O3/c1-4-18-7-5-8-19(13-18)29-26-21-14-23(30-25(32)9-6-11-31(2)3)24(15-22(21)27-17-28-26)34-20-10-12-33-16-20/h1,5-9,13-15,17,20H,10-12,16H2,2-3H3,(H,30,32)(H,27,28,29)/b9-6+/t20-/m0/s1
PDB
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PC cid
PC sid
UniChem
US Patent
n/an/a 3.10E+3n/an/an/an/an/an/a



TBA

US Patent


Assay Description
A431 Cell Line: 1. 5103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 100...


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%