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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 553.6
BDBM245571

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
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))
BDBM245571
PNG
(US9428508, 26)
Show SMILES CCCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC)N2CCOCC2)nc2NCC(C)c12
Show InChI InChI=1S/C27H35N7O4S/c1-4-11-29-39(35,36)23-8-6-5-7-21(23)30-26-24-18(2)17-28-25(24)32-27(33-26)31-20-10-9-19(16-22(20)37-3)34-12-14-38-15-13-34/h5-10,16,18,29H,4,11-15,17H2,1-3H3,(H3,28,30,31,32,33)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<20n/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
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM245571
PNG
(US9428508, 26)
Show SMILES CCCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC)N2CCOCC2)nc2NCC(C)c12
Show InChI InChI=1S/C27H35N7O4S/c1-4-11-29-39(35,36)23-8-6-5-7-21(23)30-26-24-18(2)17-28-25(24)32-27(33-26)31-20-10-9-19(16-22(20)37-3)34-12-14-38-15-13-34/h5-10,16,18,29H,4,11-15,17H2,1-3H3,(H3,28,30,31,32,33)
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<20n/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