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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 548.6
BDBM245635

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))
BDBM245635
PNG
(US9428508, 90)
Show SMILES COc1cc(ccc1Nc1nc2NCCc2c(Nc2ccccc2S(=O)(=O)NC(C)C)n1)-n1cc(C)nc1C
Show InChI InChI=1S/C27H32N8O3S/c1-16(2)34-39(36,37)24-9-7-6-8-22(24)30-26-20-12-13-28-25(20)32-27(33-26)31-21-11-10-19(14-23(21)38-5)35-15-17(3)29-18(35)4/h6-11,14-16,34H,12-13H2,1-5H3,(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))
BDBM245635
PNG
(US9428508, 90)
Show SMILES COc1cc(ccc1Nc1nc2NCCc2c(Nc2ccccc2S(=O)(=O)NC(C)C)n1)-n1cc(C)nc1C
Show InChI InChI=1S/C27H32N8O3S/c1-16(2)34-39(36,37)24-9-7-6-8-22(24)30-26-20-12-13-28-25(20)32-27(33-26)31-21-11-10-19(14-23(21)38-5)35-15-17(3)29-18(35)4/h6-11,14-16,34H,12-13H2,1-5H3,(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