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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 539.6
BDBM245576

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))
BDBM245576
PNG
(US9428508, 31)
Show SMILES COc1cc(ccc1Nc1nc2NCC(C)c2c(Nc2ccccc2N(C)S(C)(=O)=O)n1)N1CCOCC1
Show InChI InChI=1S/C26H33N7O4S/c1-17-16-27-24-23(17)25(28-19-7-5-6-8-21(19)32(2)38(4,34)35)31-26(30-24)29-20-10-9-18(15-22(20)36-3)33-11-13-37-14-12-33/h5-10,15,17H,11-14,16H2,1-4H3,(H3,27,28,29,30,31)
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))
BDBM245576
PNG
(US9428508, 31)
Show SMILES COc1cc(ccc1Nc1nc2NCC(C)c2c(Nc2ccccc2N(C)S(C)(=O)=O)n1)N1CCOCC1
Show InChI InChI=1S/C26H33N7O4S/c1-17-16-27-24-23(17)25(28-19-7-5-6-8-21(19)32(2)38(4,34)35)31-26(30-24)29-20-10-9-18(15-22(20)36-3)33-11-13-37-14-12-33/h5-10,15,17H,11-14,16H2,1-4H3,(H3,27,28,29,30,31)
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<30n/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