Compile Data Set for Download or QSAR

Found 12 hits with Last Name = 'vaccaro' and Initial = 'mc'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50539779 (CHEMBL4647475) Show SMILES OCc1cccc(c1)-c1ccc2nc(NC(=O)c3ccccc3Br)sc2c1 Show InChI InChI=1S/C21H15BrN2O2S/c22-17-7-2-1-6-16(17)20(26)24-21-23-18-9-8-15(11-19(18)27-21)14-5-3-4-13(10-14)12-25/h1-11,25H,12H2,(H,23,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
University of Salerno Curated by ChEMBL					Assay Description Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 release using PGH2 as substrate preincubated for 15 mins foll...				ACS Med Chem Lett 11: 783-789 (2020) Article DOI: 10.1021/acsmedchemlett.9b00618 BindingDB Entry DOI: 10.7270/Q2Z32361
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50539778 (CHEMBL4636106) Show SMILES OCc1cccc(c1)-c1ccc2nc(NC(=O)c3ccc(F)cc3Cl)sc2c1 Show InChI InChI=1S/C21H14ClFN2O2S/c22-17-10-15(23)5-6-16(17)20(27)25-21-24-18-7-4-14(9-19(18)28-21)13-3-1-2-12(8-13)11-26/h1-10,26H,11H2,(H,24,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Salerno Curated by ChEMBL					Assay Description Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 release using PGH2 as substrate preincubated for 15 mins foll...				ACS Med Chem Lett 11: 783-789 (2020) Article DOI: 10.1021/acsmedchemlett.9b00618 BindingDB Entry DOI: 10.7270/Q2Z32361
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50539781 (CHEMBL4647634) Show SMILES NC(=O)c1cccc(c1)-c1ccc2sc(NC(=O)c3ccc(F)cc3C(F)(F)F)nc2c1 Show InChI InChI=1S/C22H13F4N3O2S/c23-14-5-6-15(16(10-14)22(24,25)26)20(31)29-21-28-17-9-12(4-7-18(17)32-21)11-2-1-3-13(8-11)19(27)30/h1-10H,(H2,27,30)(H,28,29,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Salerno Curated by ChEMBL					Assay Description Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 release using PGH2 as substrate preincubated for 15 mins foll...				ACS Med Chem Lett 11: 783-789 (2020) Article DOI: 10.1021/acsmedchemlett.9b00618 BindingDB Entry DOI: 10.7270/Q2Z32361
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50539780 (CHEMBL4643829) Show SMILES Cc1cc(C)c(o1)C(=O)Nc1nc2ccc(cc2s1)-c1cccc(CO)c1 Show InChI InChI=1S/C21H18N2O3S/c1-12-8-13(2)26-19(12)20(25)23-21-22-17-7-6-16(10-18(17)27-21)15-5-3-4-14(9-15)11-24/h3-10,24H,11H2,1-2H3,(H,22,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Salerno Curated by ChEMBL					Assay Description Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 release using PGH2 as substrate preincubated for 15 mins foll...				ACS Med Chem Lett 11: 783-789 (2020) Article DOI: 10.1021/acsmedchemlett.9b00618 BindingDB Entry DOI: 10.7270/Q2Z32361
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50188594 (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	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50462626 (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 MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.25E+3	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	19	n/a	n/a	n/a	n/a	n/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 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	n/a	790	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1 (Homo sapiens (Human))	BDBM50462627 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	520	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	21	n/a	n/a	n/a	n/a	n/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 (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/a	n/a	n/a	5.26E+3	n/a	n/a	n/a	n/a	n/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))	BDBM50462628 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/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