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Compile Data Set for Download or QSAR

Found 28 hits with Last Name = 'ononye' and Initial = 's'   
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
Histone deacetylase 8


(Homo sapiens (Human))
BDBM347454
PNG
(MO-OH-TM | US9790158, 5)
Show SMILES COc1ccc(c(OC)c1OC)-c1ccccc(O)c1=O
PDB
MMDB

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US Patent
0.0400n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM347330
PNG
(MO-OH-PHE | US9790158, 1)
Show SMILES Oc1ccccc(-c2ccccc2)c1=O
PDB
MMDB

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0.0800n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM347452
PNG
(MO-OH-SM | US9790158, 3)
Show SMILES COc1ccc(cc1)-c1ccccc(O)c1=O
PDB
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0.140n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM347330
PNG
(MO-OH-PHE | US9790158, 1)
Show SMILES Oc1ccccc(-c2ccccc2)c1=O
PDB
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0.170n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM347453
PNG
(MO-OH-DM | US9790158, 4)
Show SMILES COc1ccc(OC)c(c1)-c1ccccc(O)c1=O
PDB
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0.440n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM347451
PNG
(MO-OH-NAP | US9790158, 2)
Show SMILES Oc1ccccc(-c2ccc3ccccc3c2)c1=O
PDB
MMDB

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0.540n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM347456
PNG
(US9790158, 7)
Show SMILES COc1cccc(c1)-c1cccc(O)c(=O)c1
PDB
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1.36n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM347457
PNG
(US9790158, 8)
Show SMILES COc1ccc(OC)c(c1)-c1cccc(O)c(=O)c1
PDB
MMDB

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1.42n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM347456
PNG
(US9790158, 7)
Show SMILES COc1cccc(c1)-c1cccc(O)c(=O)c1
PDB
MMDB

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1.70n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM348884
PNG
(US9790158, 10)
Show SMILES CC(C)(C)c1cccc(O)c(=O)c1
PDB
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2.69n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM347452
PNG
(MO-OH-SM | US9790158, 3)
Show SMILES COc1ccc(cc1)-c1ccccc(O)c1=O
PDB
MMDB

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2.74n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM79632
PNG
(2-hydroxy-6-isopropyl-cyclohepta-2,4,6-trien-1-one...)
Show SMILES CC(C)c1cccc(O)c(=O)c1
Show InChI InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
PDB
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3.32n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM347461
PNG
(US9790158, 12)
Show SMILES Oc1cccc(cc1=O)C1CCCC1
PDB
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6.64n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM347451
PNG
(MO-OH-NAP | US9790158, 2)
Show SMILES Oc1ccccc(-c2ccc3ccccc3c2)c1=O
PDB
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7.63n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM347460
PNG
(US9790158, 11)
Show SMILES CCC(C)c1cccc(O)c(=O)c1
PDB
MMDB

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10.1n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM348883
PNG
(US9790158, 6)
Show SMILES Oc1cc(cccc1=O)-c1ccccc1
PDB
MMDB

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19.4n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM347461
PNG
(US9790158, 12)
Show SMILES Oc1cccc(cc1=O)C1CCCC1
PDB
MMDB

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23.3n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM347454
PNG
(MO-OH-TM | US9790158, 5)
Show SMILES COc1ccc(c(OC)c1OC)-c1ccccc(O)c1=O
PDB
MMDB

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59n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM348883
PNG
(US9790158, 6)
Show SMILES Oc1cc(cccc1=O)-c1ccccc1
PDB
MMDB

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72.8n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM347460
PNG
(US9790158, 11)
Show SMILES CCC(C)c1cccc(O)c(=O)c1
PDB
MMDB

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94.5n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM79632
PNG
(2-hydroxy-6-isopropyl-cyclohepta-2,4,6-trien-1-one...)
Show SMILES CC(C)c1cccc(O)c(=O)c1
Show InChI InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
PDB
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105n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM347453
PNG
(MO-OH-DM | US9790158, 4)
Show SMILES COc1ccc(OC)c(c1)-c1ccccc(O)c1=O
PDB
MMDB

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184n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM348884
PNG
(US9790158, 10)
Show SMILES CC(C)(C)c1cccc(O)c(=O)c1
PDB
MMDB

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489n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM347457
PNG
(US9790158, 8)
Show SMILES COc1ccc(OC)c(c1)-c1cccc(O)c(=O)c1
PDB
MMDB

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541n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent




US Patent US9790158 (2017)

More data for this
Ligand-Target Pair
p110α/p85α


(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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n/an/a 11.9n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P110alpha/p85alpha using phosphatidyl inositol as substrate after 1 hr by ADP-Glo Kinase assay


Bioorg Med Chem Lett 22: 6919-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.015
BindingDB Entry DOI: 10.7270/Q2MK6F0Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
p110α/p85α


(Homo sapiens (Human))
BDBM50394409
PNG
(CHEMBL2158157)
Show SMILES C[C@]12CCC(=O)c3coc(c13)C(=O)C[C@@H]2O |r|
Show InChI InChI=1S/C12H12O4/c1-12-3-2-7(13)6-5-16-11(10(6)12)8(14)4-9(12)15/h5,9,15H,2-4H2,1H3/t9-,12+/m0/s1
PDB

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n/an/a 178n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P110alpha/p85alpha using phosphatidyl inositol as substrate after 1 hr by ADP-Glo Kinase assay


Bioorg Med Chem Lett 22: 6919-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.015
BindingDB Entry DOI: 10.7270/Q2MK6F0Q
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (Human))
BDBM50394408
PNG
(CHEMBL2158158)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C(=O)C1C(=CNCC=C)C(=O)CC[C@]31C |r,w:17.19|
Show InChI InChI=1S/C23H29NO4/c1-4-11-24-12-13-16(25)8-10-23(3)15-7-9-22(2)14(5-6-17(22)26)18(15)20(27)21(28)19(13)23/h4,12,14-15,18-19,24H,1,5-11H2,2-3H3/t14-,15-,18-,19?,22-,23+/m0/s1
PDB

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n/an/a 271n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P110alpha/p85alpha using phosphatidyl inositol as substrate after 1 hr by ADP-Glo Kinase assay


Bioorg Med Chem Lett 22: 6919-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.015
BindingDB Entry DOI: 10.7270/Q2MK6F0Q
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (Human))
BDBM50394410
PNG
(CHEMBL2158156)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)c1occ2c1[C@]3(C)CCC2=O |r|
Show InChI InChI=1S/C20H22O4/c1-19-7-5-12-15(11(19)3-4-14(19)22)17(23)18-16-10(9-24-18)13(21)6-8-20(12,16)2/h9,11-12,15H,3-8H2,1-2H3/t11-,12-,15-,19-,20+/m0/s1
PDB

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n/an/a 339n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P110alpha/p85alpha using phosphatidyl inositol as substrate after 1 hr by ADP-Glo Kinase assay


Bioorg Med Chem Lett 22: 6919-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.015
BindingDB Entry DOI: 10.7270/Q2MK6F0Q
More data for this
Ligand-Target Pair