Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 482.6 BDBM111813

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 hits in this display   

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
Phospholipase A2 (Homo sapiens (Human))	BDBM111813 ((1E,4E)-1,5-Bis[2-methyl-4(N-ethyl-Nethylacetonitr...) Show SMILES CCN(CC)C(C#N)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2C)C(C#N)N(CC)CC)c(C)c1 Show InChI InChI=1S/C31H38N4O/c1-7-34(8-2)30(21-32)27-13-11-25(23(5)19-27)15-17-29(36)18-16-26-12-14-28(20-24(26)6)31(22-33)35(9-3)10-4/h11-20,30-31H,7-10H2,1-6H3/b17-15+,18-16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.98E+3	n/a	n/a	n/a	n/a	8.0	25
Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia					Assay Description Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...				Chem Biol Drug Des 83: 670-81 (2014) Article DOI: 10.1111/cbdd.12280 BindingDB Entry DOI: 10.7270/Q26H4G2V
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM111813 ((1E,4E)-1,5-Bis[2-methyl-4(N-ethyl-Nethylacetonitr...) Show SMILES CCN(CC)C(C#N)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2C)C(C#N)N(CC)CC)c(C)c1 Show InChI InChI=1S/C31H38N4O/c1-7-34(8-2)30(21-32)27-13-11-25(23(5)19-27)15-17-29(36)18-16-26-12-14-28(20-24(26)6)31(22-33)35(9-3)10-4/h11-20,30-31H,7-10H2,1-6H3/b17-15+,18-16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.89E+3	n/a	n/a	n/a	n/a	7.0	20
Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia					Assay Description The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...				Chem Biol Drug Des 83: 670-81 (2014) Article DOI: 10.1111/cbdd.12280 BindingDB Entry DOI: 10.7270/Q26H4G2V
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM111813 ((1E,4E)-1,5-Bis[2-methyl-4(N-ethyl-Nethylacetonitr...) Show SMILES CCN(CC)C(C#N)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2C)C(C#N)N(CC)CC)c(C)c1 Show InChI InChI=1S/C31H38N4O/c1-7-34(8-2)30(21-32)27-13-11-25(23(5)19-27)15-17-29(36)18-16-26-12-14-28(20-24(26)6)31(22-33)35(9-3)10-4/h11-20,30-31H,7-10H2,1-6H3/b17-15+,18-16+	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.74E+4	n/a	n/a	n/a	n/a	8.0	37
Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia					Assay Description Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...				Chem Biol Drug Des 83: 670-81 (2014) Article DOI: 10.1111/cbdd.12280 BindingDB Entry DOI: 10.7270/Q26H4G2V
					More data for this Ligand-Target Pair
Lipoxygenase (Glycine max (Soybean))	BDBM111813 ((1E,4E)-1,5-Bis[2-methyl-4(N-ethyl-Nethylacetonitr...) Show SMILES CCN(CC)C(C#N)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2C)C(C#N)N(CC)CC)c(C)c1 Show InChI InChI=1S/C31H38N4O/c1-7-34(8-2)30(21-32)27-13-11-25(23(5)19-27)15-17-29(36)18-16-26-12-14-28(20-24(26)6)31(22-33)35(9-3)10-4/h11-20,30-31H,7-10H2,1-6H3/b17-15+,18-16+	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.11E+4	n/a	n/a	n/a	n/a	7.0	25
Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia					Assay Description The assay was progressed in 96-well microliter plates containing substrate, soybean LOX enzyme, and respective test substance at room temperature in ...				Chem Biol Drug Des 83: 670-81 (2014) Article DOI: 10.1111/cbdd.12280 BindingDB Entry DOI: 10.7270/Q26H4G2V
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM111813 ((1E,4E)-1,5-Bis[2-methyl-4(N-ethyl-Nethylacetonitr...) Show SMILES CCN(CC)C(C#N)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2C)C(C#N)N(CC)CC)c(C)c1 Show InChI InChI=1S/C31H38N4O/c1-7-34(8-2)30(21-32)27-13-11-25(23(5)19-27)15-17-29(36)18-16-26-12-14-28(20-24(26)6)31(22-33)35(9-3)10-4/h11-20,30-31H,7-10H2,1-6H3/b17-15+,18-16+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.61E+4	n/a	n/a	n/a	n/a	8.0	37
Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia					Assay Description Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...				Chem Biol Drug Des 83: 670-81 (2014) Article DOI: 10.1111/cbdd.12280 BindingDB Entry DOI: 10.7270/Q26H4G2V
					More data for this Ligand-Target Pair