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PubMed code 17379147

Compile data set for download or QSAR
Found 5 hits of 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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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PDB
Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Massachusetts General Hospital



Assay Description
Inhibition of PI3 kinase by WmC20 derivatives causing a formation of covalent bond between WmC20 derivatives and the target protein.


Chem Biol 14: 321-8 (2007)


Article DOI: 10.1016/j.chembiol.2007.02.007
BindingDB Entry DOI: 10.7270/Q21J986V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50262097
PNG
(1-((5-acetoxy-11-hydroxy-4-(methoxymethyl)-4a,6a-d...)
Show SMILES COC[C@H]1OC(=O)C(=CN2CCCC2C(O)=O)C2C(=O)C(=O)C3=C([C@@H](C[C@@]4(C)[C@H]3CCC4=O)OC(C)=O)[C@@]12C |r,w:8.8,t:23|
Show InChI InChI=1S/C28H33NO10/c1-13(30)38-17-10-27(2)15(7-8-18(27)31)20-22(17)28(3)19(12-37-4)39-26(36)14(21(28)24(33)23(20)32)11-29-9-5-6-16(29)25(34)35/h11,15-17,19,21H,5-10,12H2,1-4H3,(H,34,35)/t15-,16?,17+,19+,21?,27-,28-/m0/s1
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PubMed
n/an/a 68n/an/an/an/an/an/a



Massachusetts General Hospital



Assay Description
Inhibition of PI3 kinase by WmC20 derivatives causing a formation of covalent bond between WmC20 derivatives and the target protein.


Chem Biol 14: 321-8 (2007)


Article DOI: 10.1016/j.chembiol.2007.02.007
BindingDB Entry DOI: 10.7270/Q21J986V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50262095
PNG
((Z)-6-(((5-acetoxy-11-hydroxy-4-(methoxymethyl)-4a...)
Show SMILES COC[C@H]1OC(=O)C(=CN(C)CCCCCC(O)=O)C2C(=O)C(=O)C3=C([C@@H](C[C@@]4(C)[C@H]3CCC4=O)OC(C)=O)[C@@]12C |r,w:8.8,t:24|
Show InChI InChI=1S/C30H39NO10/c1-16(32)40-19-13-29(2)18(10-11-20(29)33)23-25(19)30(3)21(15-39-5)41-28(38)17(24(30)27(37)26(23)36)14-31(4)12-8-6-7-9-22(34)35/h14,18-19,21,24H,6-13,15H2,1-5H3,(H,34,35)/t18-,19+,21+,24?,29-,30-/m0/s1
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n/an/a 108n/an/an/an/an/an/a



Massachusetts General Hospital



Assay Description
Inhibition of PI3 kinase by WmC20 derivatives causing a formation of covalent bond between WmC20 derivatives and the target protein.


Chem Biol 14: 321-8 (2007)


Article DOI: 10.1016/j.chembiol.2007.02.007
BindingDB Entry DOI: 10.7270/Q21J986V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50262139
PNG
(2-acetamido-6-((5-acetoxy-11-hydroxy-4-(methoxymet...)
Show SMILES COC[C@H]1OC(=O)C(=CNCCCCC(NC(C)=O)C(O)=O)C2C(=O)C(=O)C3=C([C@@H](C[C@@]4(C)[C@H]3CCC4=O)OC(C)=O)[C@@]12C |r,w:8.8,t:27|
Show InChI InChI=1S/C31H40N2O11/c1-15(34)33-19(28(39)40)8-6-7-11-32-13-17-24-27(38)26(37)23-18-9-10-21(36)30(18,3)12-20(43-16(2)35)25(23)31(24,4)22(14-42-5)44-29(17)41/h13,18-20,22,24,32H,6-12,14H2,1-5H3,(H,33,34)(H,39,40)/t18-,19?,20+,22+,24?,30-,31-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Massachusetts General Hospital



Assay Description
Inhibition of PI3 kinase by WmC20 derivatives causing a formation of covalent bond between WmC20 derivatives and the target protein.


Chem Biol 14: 321-8 (2007)


Article DOI: 10.1016/j.chembiol.2007.02.007
BindingDB Entry DOI: 10.7270/Q21J986V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM68273
PNG
(WmC20-cys, 3)
Show SMILES COC[C@H]1OC(=O)C(CSCC(NC(C)=O)C(O)=O)=C2C(=O)C(=O)C3=C([C@@H](C[C@@]4(C)C3CCC4=O)OC(C)=O)[C@@]12C |r,t:18,24|
Show InChI InChI=1S/C28H33NO11S/c1-12(30)29-16(25(35)36)11-41-10-14-21-24(34)23(33)20-15-6-7-18(32)27(15,3)8-17(39-13(2)31)22(20)28(21,4)19(9-38-5)40-26(14)37/h15-17,19H,6-11H2,1-5H3,(H,29,30)(H,35,36)/t15?,16?,17-,19-,27+,28+/m1/s1
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Article
PubMed
n/an/a 1.14E+3n/an/an/an/an/an/a



Massachusetts General Hospital



Assay Description
Inhibition of PI3 kinase by WmC20 derivatives causing a formation of covalent bond between WmC20 derivatives and the target protein.


Chem Biol 14: 321-8 (2007)


Article DOI: 10.1016/j.chembiol.2007.02.007
BindingDB Entry DOI: 10.7270/Q21J986V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%