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Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'cardullo' and Initial = 'n'   
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
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50140689
PNG
(CHEMBL3752809)
Show SMILES Oc1cc(\C=C\C(=O)OCCc2ccccc2)cc2[C@H]([C@@H](Oc12)c1ccc(O)c(O)c1)C(=O)OCCc1ccccc1 |r|
Show InChI InChI=1S/C34H30O8/c35-27-13-12-25(21-28(27)36)32-31(34(39)41-18-16-23-9-5-2-6-10-23)26-19-24(20-29(37)33(26)42-32)11-14-30(38)40-17-15-22-7-3-1-4-8-22/h1-14,19-21,31-32,35-37H,15-18H2/b14-11+/t31-,32+/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated...


Bioorg Med Chem 24: 820-6 (2016)


Article DOI: 10.1016/j.bmc.2016.01.002
BindingDB Entry DOI: 10.7270/Q2JH3P1M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated...


Bioorg Med Chem 24: 820-6 (2016)


Article DOI: 10.1016/j.bmc.2016.01.002
BindingDB Entry DOI: 10.7270/Q2JH3P1M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50140689
PNG
(CHEMBL3752809)
Show SMILES Oc1cc(\C=C\C(=O)OCCc2ccccc2)cc2[C@H]([C@@H](Oc12)c1ccc(O)c(O)c1)C(=O)OCCc1ccccc1 |r|
Show InChI InChI=1S/C34H30O8/c35-27-13-12-25(21-28(27)36)32-31(34(39)41-18-16-23-9-5-2-6-10-23)26-19-24(20-29(37)33(26)42-32)11-14-30(38)40-17-15-22-7-3-1-4-8-22/h1-14,19-21,31-32,35-37H,15-18H2/b14-11+/t31-,32+/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated...


Bioorg Med Chem 24: 820-6 (2016)


Article DOI: 10.1016/j.bmc.2016.01.002
BindingDB Entry DOI: 10.7270/Q2JH3P1M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50140688
PNG
(CHEMBL3754377)
Show SMILES CCCCOC(=O)\C=C\c1cc2[C@H]([C@@H](Oc2c(O)c1)c1ccc(O)c(O)c1)C(=O)OCCCC |r|
Show InChI InChI=1S/C26H30O8/c1-3-5-11-32-22(30)10-7-16-13-18-23(26(31)33-12-6-4-2)24(34-25(18)21(29)14-16)17-8-9-19(27)20(28)15-17/h7-10,13-15,23-24,27-29H,3-6,11-12H2,1-2H3/b10-7+/t23-,24+/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated...


Bioorg Med Chem 24: 820-6 (2016)


Article DOI: 10.1016/j.bmc.2016.01.002
BindingDB Entry DOI: 10.7270/Q2JH3P1M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50140690
PNG
(CHEMBL3752963)
Show SMILES Oc1cc(\C=C\C(=O)OCCc2ccccc2)cc2[C@@H]([C@H](Oc12)c1ccc(O)c(O)c1)C(=O)OCCc1ccccc1 |r|
Show InChI InChI=1S/C34H30O8/c35-27-13-12-25(21-28(27)36)32-31(34(39)41-18-16-23-9-5-2-6-10-23)26-19-24(20-29(37)33(26)42-32)11-14-30(38)40-17-15-22-7-3-1-4-8-22/h1-14,19-21,31-32,35-37H,15-18H2/b14-11+/t31-,32+/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated...


Bioorg Med Chem 24: 820-6 (2016)


Article DOI: 10.1016/j.bmc.2016.01.002
BindingDB Entry DOI: 10.7270/Q2JH3P1M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50140687
PNG
(CHEMBL3752388)
Show SMILES CCOC(=O)\C=C\c1cc2[C@H]([C@@H](Oc2c(O)c1)c1ccc(O)c(O)c1)C(=O)OCC |r|
Show InChI InChI=1S/C22H22O8/c1-3-28-18(26)8-5-12-9-14-19(22(27)29-4-2)20(30-21(14)17(25)10-12)13-6-7-15(23)16(24)11-13/h5-11,19-20,23-25H,3-4H2,1-2H3/b8-5+/t19-,20+/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated...


Bioorg Med Chem 24: 820-6 (2016)


Article DOI: 10.1016/j.bmc.2016.01.002
BindingDB Entry DOI: 10.7270/Q2JH3P1M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50140686
PNG
(CHEMBL538661)
Show SMILES COC(=O)\C=C\c1cc2[C@H]([C@@H](Oc2c(O)c1)c1ccc(O)c(O)c1)C(=O)OC |r|
Show InChI InChI=1S/C20H18O8/c1-26-16(24)6-3-10-7-12-17(20(25)27-2)18(28-19(12)15(23)8-10)11-4-5-13(21)14(22)9-11/h3-9,17-18,21-23H,1-2H3/b6-3+/t17-,18+/m1/s1
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n/an/a 8.50E+3n/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated...


Bioorg Med Chem 24: 820-6 (2016)


Article DOI: 10.1016/j.bmc.2016.01.002
BindingDB Entry DOI: 10.7270/Q2JH3P1M
More data for this
Ligand-Target Pair
Beta-galactosidase


(Aspergillus oryzae)
BDBM50499768
PNG
(CHEMBL3740658)
Show SMILES COc1cc(OC)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(\C=C\c2ccc(OC)c(OC)c2)c1 |r|
Show InChI InChI=1S/C24H30O10/c1-29-15-10-14(7-5-13-6-8-16(30-2)17(9-13)31-3)23(18(11-15)32-4)34-24-22(28)21(27)20(26)19(12-25)33-24/h5-11,19-22,24-28H,12H2,1-4H3/b7-5+/t19-,20-,21+,22-,24-/m1/s1
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n/an/a 2.58E+5n/an/an/an/an/an/a



Universit£ degli Studi di Catania

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus oryzae beta-galactosidase using oNP-beta-Gal as substrate assessed as release of o-nitrophenol incubated for 30 mins by spe...


J Nat Prod 78: 2675-83 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00619
BindingDB Entry DOI: 10.7270/Q2NZ8BNV
More data for this
Ligand-Target Pair
Beta-galactosidase


(Aspergillus oryzae)
BDBM50499767
PNG
(CHEMBL3741440)
Show SMILES COc1cc(OC)cc(\C=C\c2cc(OC)cc(OC)c2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1 |r|
Show InChI InChI=1S/C24H30O10/c1-29-15-7-13(8-16(10-15)30-2)5-6-14-9-17(31-3)11-18(32-4)23(14)34-24-22(28)21(27)20(26)19(12-25)33-24/h5-11,19-22,24-28H,12H2,1-4H3/b6-5+/t19-,20+,21+,22-,24-/m1/s1
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n/an/a 2.96E+5n/an/an/an/an/an/a



Universit£ degli Studi di Catania

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus oryzae beta-galactosidase using oNP-beta-Gal as substrate assessed as release of o-nitrophenol incubated for 30 mins by spe...


J Nat Prod 78: 2675-83 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00619
BindingDB Entry DOI: 10.7270/Q2NZ8BNV
More data for this
Ligand-Target Pair
Beta-galactosidase


(Aspergillus oryzae)
BDBM50499771
PNG
(CHEMBL3740283)
Show SMILES COc1cc(OC)cc(\C=C\c2cc(OC)cc(OC)c2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 |r|
Show InChI InChI=1S/C24H30O10/c1-29-15-7-13(8-16(10-15)30-2)5-6-14-9-17(31-3)11-18(32-4)23(14)34-24-22(28)21(27)20(26)19(12-25)33-24/h5-11,19-22,24-28H,12H2,1-4H3/b6-5+/t19-,20-,21+,22-,24-/m1/s1
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n/an/a 2.97E+5n/an/an/an/an/an/a



Universit£ degli Studi di Catania

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus oryzae beta-galactosidase using oNP-beta-Gal as substrate assessed as release of o-nitrophenol incubated for 30 mins by spe...


J Nat Prod 78: 2675-83 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00619
BindingDB Entry DOI: 10.7270/Q2NZ8BNV
More data for this
Ligand-Target Pair
Beta-galactosidase


(Aspergillus oryzae)
BDBM50499769
PNG
(CHEMBL3739825)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C23H28O9/c1-28-15-8-5-13(6-9-15)4-7-14-10-16(29-2)11-17(30-3)22(14)32-23-21(27)20(26)19(25)18(12-24)31-23/h4-11,18-21,23-27H,12H2,1-3H3/b7-4+/t18-,19+,20+,21-,23-/m1/s1
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n/an/a 2.98E+5n/an/an/an/an/an/a



Universit£ degli Studi di Catania

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus oryzae beta-galactosidase using oNP-beta-Gal as substrate assessed as release of o-nitrophenol incubated for 30 mins by spe...


J Nat Prod 78: 2675-83 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00619
BindingDB Entry DOI: 10.7270/Q2NZ8BNV
More data for this
Ligand-Target Pair
Beta-galactosidase


(Aspergillus oryzae)
BDBM50499770
PNG
(CHEMBL3742045)
Show SMILES COc1cc(OC)c(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(\C=C\c2ccc(OC)c(OC)c2)c1 |r|
Show InChI InChI=1S/C24H30O10/c1-29-15-10-14(7-5-13-6-8-16(30-2)17(9-13)31-3)23(18(11-15)32-4)34-24-22(28)21(27)20(26)19(12-25)33-24/h5-11,19-22,24-28H,12H2,1-4H3/b7-5+/t19-,20+,21+,22-,24-/m1/s1
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n/an/a 2.99E+5n/an/an/an/an/an/a



Universit£ degli Studi di Catania

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus oryzae beta-galactosidase using oNP-beta-Gal as substrate assessed as release of o-nitrophenol incubated for 30 mins by spe...


J Nat Prod 78: 2675-83 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00619
BindingDB Entry DOI: 10.7270/Q2NZ8BNV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50462628
PNG
(CHEMBL4239155)
Show SMILES COc1cc(CCCOC(C)=O)cc(c1O)-c1cc(CCCOC(C)=O)cc(OC)c1O
Show InChI InChI=1S/C24H30O8/c1-15(25)31-9-5-7-17-11-19(23(27)21(13-17)29-3)20-12-18(8-6-10-32-16(2)26)14-22(30-4)24(20)28/h11-14,27-28H,5-10H2,1-4H3
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n/an/an/a 6.5n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal His-tagged TNKS2 (Ser959 to Gly1166 residues) expressed in Escherichia coli by surface plasmon reson...


Bioorg Med Chem 26: 3953-3957 (2018)


Article DOI: 10.1016/j.bmc.2018.06.019
BindingDB Entry DOI: 10.7270/Q2KH0R05
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50462626
PNG
(CHEMBL4127893)
Show SMILES Oc1cc(CC=C)cc(c1O)-c1cc(CC=C)ccc1O
Show InChI InChI=1S/C18H18O3/c1-3-5-12-7-8-16(19)14(9-12)15-10-13(6-4-2)11-17(20)18(15)21/h3-4,7-11,19-21H,1-2,5-6H2
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n/an/an/a 1.25E+3n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human PARP1 expressed in baculovirus infected Sf9 cells by surface plasmon resonance analysis


Bioorg Med Chem 26: 3953-3957 (2018)


Article DOI: 10.1016/j.bmc.2018.06.019
BindingDB Entry DOI: 10.7270/Q2KH0R05
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50462629
PNG
(CHEMBL3594248)
Show SMILES COc1cc(CCCO)cc(c1O)-c1cc(CCCO)cc(OC)c1O
Show InChI InChI=1S/C20H26O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h9-12,21-24H,3-8H2,1-2H3
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n/an/an/a 19n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal His-tagged TNKS2 (Ser959 to Gly1166 residues) expressed in Escherichia coli by surface plasmon reson...


Bioorg Med Chem 26: 3953-3957 (2018)


Article DOI: 10.1016/j.bmc.2018.06.019
BindingDB Entry DOI: 10.7270/Q2KH0R05
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM11323
PNG
(4,5,6,7-tetrabromo-1H-1,2,3-benzotriazole | 4,5,6,...)
Show SMILES Brc1c(Br)c(Br)c2[nH]nnc2c1Br
Show InChI InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
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n/an/an/a 790n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CK2alpha/beta expressed in Escherichia coli by surface plasmon resonance analysis


Bioorg Med Chem 26: 3953-3957 (2018)


Article DOI: 10.1016/j.bmc.2018.06.019
BindingDB Entry DOI: 10.7270/Q2KH0R05
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50462627
PNG
(CHEMBL1958308)
Show SMILES COc1cc(CC=C)cc(c1O)-c1cc(CC=C)cc(O)c1O
Show InChI InChI=1S/C19H20O4/c1-4-6-12-8-14(18(21)16(20)10-12)15-9-13(7-5-2)11-17(23-3)19(15)22/h4-5,8-11,20-22H,1-2,6-7H2,3H3
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n/an/an/a 520n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal GSt-tagged TNKS1 (1000 to 1328 residues) expressed in baculovirus infected Sf9 cells by surface plas...


Bioorg Med Chem 26: 3953-3957 (2018)


Article DOI: 10.1016/j.bmc.2018.06.019
BindingDB Entry DOI: 10.7270/Q2KH0R05
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50462627
PNG
(CHEMBL1958308)
Show SMILES COc1cc(CC=C)cc(c1O)-c1cc(CC=C)cc(O)c1O
Show InChI InChI=1S/C19H20O4/c1-4-6-12-8-14(18(21)16(20)10-12)15-9-13(7-5-2)11-17(23-3)19(15)22/h4-5,8-11,20-22H,1-2,6-7H2,3H3
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n/an/an/a 21n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal His-tagged TNKS2 (Ser959 to Gly1166 residues) expressed in Escherichia coli by surface plasmon reson...


Bioorg Med Chem 26: 3953-3957 (2018)


Article DOI: 10.1016/j.bmc.2018.06.019
BindingDB Entry DOI: 10.7270/Q2KH0R05
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50462626
PNG
(CHEMBL4127893)
Show SMILES Oc1cc(CC=C)cc(c1O)-c1cc(CC=C)ccc1O
Show InChI InChI=1S/C18H18O3/c1-3-5-12-7-8-16(19)14(9-12)15-10-13(6-4-2)11-17(20)18(15)21/h3-4,7-11,19-21H,1-2,5-6H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 5.26E+3n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal GSt-tagged TNKS1 (1000 to 1328 residues) expressed in baculovirus infected Sf9 cells by surface plas...


Bioorg Med Chem 26: 3953-3957 (2018)


Article DOI: 10.1016/j.bmc.2018.06.019
BindingDB Entry DOI: 10.7270/Q2KH0R05
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50188594
PNG
(CHEBI:62878 | CHEMBL1086580)
Show SMILES Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 4.20n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal His-tagged TNKS2 (Ser959 to Gly1166 residues) expressed in Escherichia coli by surface plasmon reson...


Bioorg Med Chem 26: 3953-3957 (2018)


Article DOI: 10.1016/j.bmc.2018.06.019
BindingDB Entry DOI: 10.7270/Q2KH0R05
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)