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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 475.5
BDBM245560

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))
BDBM245560
PNG
(US9428508, 14)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2CO)N2CCOCC2)nc2NCCc12
Show InChI InChI=1S/C25H29N7O3/c1-26-24(34)18-4-2-3-5-21(18)28-23-19-8-9-27-22(19)30-25(31-23)29-20-7-6-17(14-16(20)15-33)32-10-12-35-13-11-32/h2-7,14,33H,8-13,15H2,1H3,(H,26,34)(H3,27,28,29,30,31)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+3n/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))
BDBM245560
PNG
(US9428508, 14)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2CO)N2CCOCC2)nc2NCCc12
Show InChI InChI=1S/C25H29N7O3/c1-26-24(34)18-4-2-3-5-21(18)28-23-19-8-9-27-22(19)30-25(31-23)29-20-7-6-17(14-16(20)15-33)32-10-12-35-13-11-32/h2-7,14,33H,8-13,15H2,1H3,(H,26,34)(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>1.00E+3n/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