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PDB code 2JIU

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 8 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
MER intracellular domain/EGFR extracellular domain chimera

  (327/328 > 99%)
(Homo sapiens (human))
BDBM26105
PNG
(6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R...)
Show SMILES CCN1CCN(Cc2ccc(cc2)-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)CC1 |r|
Show InChI InChI=1/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/s2
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n/an/a 2n/an/an/an/an/an/a



Norwegian University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of EGFR by Z-LYTE assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MER intracellular domain/EGFR extracellular domain chimera

  (327/328 > 99%)
(Homo sapiens (human))
BDBM26105
PNG
(6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R...)
Show SMILES CCN1CCN(Cc2ccc(cc2)-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)CC1 |r|
Show InChI InChI=1/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/s2
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n/an/an/a 10.9n/an/an/a7.422



Harvard Medical School



Assay Description
The fluorescence buffer was degassed and aerated with pure nitrogen gas to remove dissolved oxygen. The assay was carried out on a FluoroMax-2 fluoro...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EGF-R Tyrosine Kinase Mutant (G719S)

  (325/327 > 99%)
(Homo sapiens (human))
BDBM26105
PNG
(6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R...)
Show SMILES CCN1CCN(Cc2ccc(cc2)-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)CC1 |r|
Show InChI InChI=1/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/s2
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n/an/an/a 11.3n/an/an/a7.422



Harvard Medical School



Assay Description
The fluorescence buffer was degassed and aerated with pure nitrogen gas to remove dissolved oxygen. The assay was carried out on a FluoroMax-2 fluoro...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MER intracellular domain/EGFR extracellular domain chimera

  (327/328 > 99%)
(Homo sapiens (human))
BDBM26105
PNG
(6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R...)
Show SMILES CCN1CCN(Cc2ccc(cc2)-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)CC1 |r|
Show InChI InChI=1/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/s2
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PubMed
n/an/an/a 5.30n/an/an/a7.422



Harvard Medical School



Assay Description
The fluorescence buffer was degassed and aerated with pure nitrogen gas to remove dissolved oxygen. The assay was carried out on a FluoroMax-2 fluoro...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EGF-R Tyrosine Kinase Mutant (T790M)

  (327/327 = 100%)
(Homo sapiens (human))
BDBM26105
PNG
(6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R...)
Show SMILES CCN1CCN(Cc2ccc(cc2)-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)CC1 |r|
Show InChI InChI=1/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/s2
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n/an/an/a 27.6n/an/an/a7.422



Harvard Medical School



Assay Description
The fluorescence buffer was degassed and aerated with pure nitrogen gas to remove dissolved oxygen. The assay was carried out on a FluoroMax-2 fluoro...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EGF-R Tyrosine Kinase Mutant (L858R)

  (325/327 > 99%)
(Homo sapiens (human))
BDBM26105
PNG
(6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R...)
Show SMILES CCN1CCN(Cc2ccc(cc2)-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)CC1 |r|
Show InChI InChI=1/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/s2
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PubMed
n/an/an/a 1.10n/an/an/a7.422



Harvard Medical School



Assay Description
The fluorescence buffer was degassed and aerated with pure nitrogen gas to remove dissolved oxygen. The assay was carried out on a FluoroMax-2 fluoro...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EGF-R Tyrosine Kinase Mutant (L858R/T790M)

  (326/327 > 99%)
(Homo sapiens (human))
BDBM26105
PNG
(6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R...)
Show SMILES CCN1CCN(Cc2ccc(cc2)-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)CC1 |r|
Show InChI InChI=1/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/s2
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n/an/an/a 18.6n/an/an/a7.422



Harvard Medical School



Assay Description
The fluorescence buffer was degassed and aerated with pure nitrogen gas to remove dissolved oxygen. The assay was carried out on a FluoroMax-2 fluoro...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EGF-R Tyrosine Kinase Mutant (L858R)

  (325/327 > 99%)
(Homo sapiens (human))
BDBM26105
PNG
(6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R...)
Show SMILES CCN1CCN(Cc2ccc(cc2)-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)CC1 |r|
Show InChI InChI=1/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/s2
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PubMed
n/an/an/a 1.70n/an/an/a7.422



Harvard Medical School



Assay Description
The fluorescence buffer was degassed and aerated with pure nitrogen gas to remove dissolved oxygen. The assay was carried out on a FluoroMax-2 fluoro...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output