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PDB code 4I4F

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3

  (276/276 = 100%)
(Homo sapiens (human))
BDBM50430287
PNG
(CHEMBL2333444)
Show SMILES CN1c2ccc(NCc3ccc(cc3)C(C)(C)C)cc2-c2c(cnn2C)S1(=O)=O
Show InChI InChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3
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PubMed
n/an/a 640n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Allosteric inhibition of FAK (unknown origin) using poly-(GT)-biotin and 0.5 uM of ATP preincubated for 60 mins measured after 1 hr by HTRF assay


Bioorg Med Chem Lett 23: 1779-85 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3

  (276/276 = 100%)
(Homo sapiens (human))
BDBM50430287
PNG
(CHEMBL2333444)
Show SMILES CN1c2ccc(NCc3ccc(cc3)C(C)(C)C)cc2-c2c(cnn2C)S1(=O)=O
Show InChI InChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3
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n/an/a 2.20E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Allosteric inhibition of FAK (unknown origin) using poly-(GT)-biotin and 0.5 uM of ATP preincubated for 5 mins measured after 1 hr by HTRF assay


Bioorg Med Chem Lett 23: 1779-85 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3

  (276/276 = 100%)
(Homo sapiens (human))
BDBM50430287
PNG
(CHEMBL2333444)
Show SMILES CN1c2ccc(NCc3ccc(cc3)C(C)(C)C)cc2-c2c(cnn2C)S1(=O)=O
Show InChI InChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3
PDB
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NCI pathway
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KEGG

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Article
PubMed
n/an/a 7.10E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of intracellular FAK autophosphorylation in human PC3 M-luc cells after 2 hrs


Bioorg Med Chem Lett 23: 1779-85 (2013)

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