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PDB code 3BWJ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
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
cAMP-dependent protein kinase catalytic subunit alpha

  (342/350 = 98%)
(Mus musculus (mouse))
BDBM27222
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(-[#7])ncnc12)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C28H47N15O7/c29-21-17-23(39-12-38-21)43(13-40-17)26-19(46)18(45)20(50-26)25(49)35-9-3-1-2-8-16(44)41-15(7-5-11-37-28(33)34)24(48)42-14(22(30)47)6-4-10-36-27(31)32/h12-15,18-20,26,45-46H,1-11H2,(H2,30,47)(H,35,49)(H,41,44)(H,42,48)(H2,29,38,39)(H4,31,32,36)(H4,33,34,37)/t14-,15-,18+,19-,20+,26-/m1/s1
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Article
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n/an/a 2.60E+3n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha

  (342/350 = 98%)
(Mus musculus (mouse))
BDBM27222
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(-[#7])ncnc12)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C28H47N15O7/c29-21-17-23(39-12-38-21)43(13-40-17)26-19(46)18(45)20(50-26)25(49)35-9-3-1-2-8-16(44)41-15(7-5-11-37-28(33)34)24(48)42-14(22(30)47)6-4-10-36-27(31)32/h12-15,18-20,26,45-46H,1-11H2,(H2,30,47)(H,35,49)(H,41,44)(H,42,48)(H2,29,38,39)(H4,31,32,36)(H4,33,34,37)/t14-,15-,18+,19-,20+,26-/m1/s1
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Reactome pathway
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UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/an/a 319n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output