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PDB code 4D58

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 hits 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Focal adhesion kinase 1

  (271/276 = 98%)
(Homo sapiens (Human))
BDBM50334594
PNG
(2-(5-chloro-2-(2-methoxy-4-morpholinophenylamino)p...)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
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n/an/a 5.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAK (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-013-0768-0
BindingDB Entry DOI: 10.7270/Q2XW4M8H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Focal adhesion kinase 1

  (271/276 = 98%)
(Homo sapiens (Human))
BDBM50334594
PNG
(2-(5-chloro-2-(2-methoxy-4-morpholinophenylamino)p...)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
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n/an/a 7n/an/an/an/an/an/a



University of Paris

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay


J Med Chem 58: 237-51 (2015)


Article DOI: 10.1021/jm500784e
BindingDB Entry DOI: 10.7270/Q2B27WZC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Focal adhesion kinase 1

  (271/276 = 98%)
(Homo sapiens (Human))
BDBM50334594
PNG
(2-(5-chloro-2-(2-methoxy-4-morpholinophenylamino)p...)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
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n/an/a 6.80n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged FAK cytoplasmic domain (393 to 698 residues) expressed in baculovirus infected sf9 cells assess...


Bioorg Med Chem 25: 6313-6321 (2017)


Article DOI: 10.1016/j.bmc.2017.09.041
BindingDB Entry DOI: 10.7270/Q2F19298
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Focal adhesion kinase 1

  (271/276 = 98%)
(Homo sapiens (Human))
BDBM50334594
PNG
(2-(5-chloro-2-(2-methoxy-4-morpholinophenylamino)p...)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
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n/an/a 7n/an/an/an/an/an/a



University of Paris

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) using Ulight-poly(Glu:Tyr)(4:1) as substrate after 1.6 hrs by TR-FRET assay


Bioorg Med Chem Lett 27: 1727-1730 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.072
BindingDB Entry DOI: 10.7270/Q2ZC855F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Focal adhesion kinase 1

  (271/276 = 98%)
(Homo sapiens (Human))
BDBM50334594
PNG
(2-(5-chloro-2-(2-methoxy-4-morpholinophenylamino)p...)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
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n/an/a 6.80n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Gl...


Bioorg Med Chem 25: 3989-3996 (2017)


Article DOI: 10.1016/j.bmc.2017.05.044
BindingDB Entry DOI: 10.7270/Q2PN984W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Focal adhesion kinase 1

  (271/276 = 98%)
(Homo sapiens (Human))
BDBM50334594
PNG
(2-(5-chloro-2-(2-methoxy-4-morpholinophenylamino)p...)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
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n/an/a 7n/an/an/an/an/an/a



University of Paris

Curated by ChEMBL


Assay Description
Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET ass...


Bioorg Med Chem Lett 23: 4552-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.038
BindingDB Entry DOI: 10.7270/Q2GM88RC
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