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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 526.6
BDBM245567

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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


(Homo sapiens (Human))
BDBM245567
PNG
(US9428508, 22)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2cccc3n(CCCN4CCOCC4)ccc23)nc2NCCc12
Show InChI InChI=1S/C29H34N8O2/c1-30-28(38)21-6-2-3-7-24(21)32-27-22-10-12-31-26(22)34-29(35-27)33-23-8-4-9-25-20(23)11-15-37(25)14-5-13-36-16-18-39-19-17-36/h2-4,6-9,11,15H,5,10,12-14,16-19H2,1H3,(H,30,38)(H3,31,32,33,34,35)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/an/an/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
To measure inhibitory activity of FAK/PYK2 inhibitors, compounds were first prepare as a 1 mM stock in 100% DMSO and 3-fold serial dilution was perfo...


US Patent US9428508 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R3S
More data for this
Ligand-Target Pair
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))
BDBM245567
PNG
(US9428508, 22)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2cccc3n(CCCN4CCOCC4)ccc23)nc2NCCc12
Show InChI InChI=1S/C29H34N8O2/c1-30-28(38)21-6-2-3-7-24(21)32-27-22-10-12-31-26(22)34-29(35-27)33-23-8-4-9-25-20(23)11-15-37(25)14-5-13-36-16-18-39-19-17-36/h2-4,6-9,11,15H,5,10,12-14,16-19H2,1H3,(H,30,38)(H3,31,32,33,34,35)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<200n/an/an/an/an/an/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
To measure inhibitory activity of FAK/PYK2 inhibitors, compounds were first prepare as a 1 mM stock in 100% DMSO and 3-fold serial dilution was perfo...


US Patent US9428508 (2016)


BindingDB Entry DOI: 10.7270/Q2BR8R3S
More data for this
Ligand-Target Pair