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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Focal adhesion kinase 1 [410-689]' and Ligand = 'BDBM418851'   
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 [410-689]


(Homo sapiens (Human))
BDBM418851
PNG
(N-[3-({[2-({4-[(1R)-1- aminoethyl]phenyl}amino)-5-...)
Show SMILES C[C@H](N)c1ccc(Nc2ncc(c(NCc3nccnc3N(C)S(C)(=O)=O)n2)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H23F3N8O2S/c1-12(24)13-4-6-14(7-5-13)29-19-28-10-15(20(21,22)23)17(30-19)27-11-16-18(26-9-8-25-16)31(2)34(3,32)33/h4-10,12H,11,24H2,1-3H3,(H2,27,28,29,30)/t12-/m0/s1
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MMDB

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PC cid
PC sid
UniChem
US Patent
n/an/a<0.595n/an/an/an/an/an/a



Bayer HealthCare Pharmaceuticals Corporation



Assay Description
The in vitro activity of the compounds of the compounds of the invention may be determined by the following procedure. More particularly, the followi...


J Med Chem 50: 984-1000 (2007)


BindingDB Entry DOI: 10.7270/Q2T72KQP
More data for this
Ligand-Target Pair
Focal adhesion kinase 1 [410-689]


(Homo sapiens (Human))
BDBM418851
PNG
(N-[3-({[2-({4-[(1R)-1- aminoethyl]phenyl}amino)-5-...)
Show SMILES C[C@H](N)c1ccc(Nc2ncc(c(NCc3nccnc3N(C)S(C)(=O)=O)n2)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C20H23F3N8O2S/c1-12(24)13-4-6-14(7-5-13)29-19-28-10-15(20(21,22)23)17(30-19)27-11-16-18(26-9-8-25-16)31(2)34(3,32)33/h4-10,12H,11,24H2,1-3H3,(H2,27,28,29,30)/t12-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.616n/an/an/an/an/an/a



Bayer HealthCare Pharmaceuticals Corporation



Assay Description
The in vitro activity of the compounds of the compounds of the invention may be determined by the following procedure. More particularly, the followi...


J Med Chem 50: 984-1000 (2007)


BindingDB Entry DOI: 10.7270/Q2T72KQP
More data for this
Ligand-Target Pair