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PDB code 4KAO

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

  (279/279 = 100%)
(Homo sapiens (human))
BDBM50440358
PNG
(CHEMBL2425156)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(cc1)-c1cccnc1)C(C)(C)C
Show InChI InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)
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PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) using biotinylated-His-TEVhsFAK(31-686)(K454R) as substrate after 2 hrs by scintillation counting analysis


Bioorg Med Chem Lett 23: 5401-9 (2013)

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

  (279/279 = 100%)
(Homo sapiens (human))
BDBM50440358
PNG
(CHEMBL2425156)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(cc1)-c1cccnc1)C(C)(C)C
Show InChI InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of FAK in human HT-29 cells assessed as Tyr397 phosphorylation after 45 mins


Bioorg Med Chem Lett 23: 5401-9 (2013)

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

  (279/279 = 100%)
(Homo sapiens (human))
BDBM50440358
PNG
(CHEMBL2425156)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(cc1)-c1cccnc1)C(C)(C)C
Show InChI InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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PC cid
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PDB
Article
PubMed
n/an/an/a 770n/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem Lett 23: 5401-9 (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