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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 481.5
BDBM245619

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))
BDBM245619
PNG
(US9428508, 74)
Show SMILES CNC(=O)c1cccc(Nc2nc3NCCc3c(Nc3ccccc3S(=O)(=O)NC(C)C)n2)c1
Show InChI InChI=1S/C23H27N7O3S/c1-14(2)30-34(32,33)19-10-5-4-9-18(19)27-21-17-11-12-25-20(17)28-23(29-21)26-16-8-6-7-15(13-16)22(31)24-3/h4-10,13-14,30H,11-12H2,1-3H3,(H,24,31)(H3,25,26,27,28,29)
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
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))
BDBM245619
PNG
(US9428508, 74)
Show SMILES CNC(=O)c1cccc(Nc2nc3NCCc3c(Nc3ccccc3S(=O)(=O)NC(C)C)n2)c1
Show InChI InChI=1S/C23H27N7O3S/c1-14(2)30-34(32,33)19-10-5-4-9-18(19)27-21-17-11-12-25-20(17)28-23(29-21)26-16-8-6-7-15(13-16)22(31)24-3/h4-10,13-14,30H,11-12H2,1-3H3,(H,24,31)(H3,25,26,27,28,29)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<50n/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