Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 468.6 BDBM54246Purchase

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

Found 7 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
Tumor necrosis factor (Homo sapiens (Human))	BDBM54246 (2,5-Bis-dimethylaminomethyl-1,6-bis-(4-ethoxy-phen...) Show SMILES CCOc1ccc(cc1)C(=O)C(CCC(CN(C)C)C(=O)c1ccc(OCC)cc1)CN(C)C Show InChI InChI=1S/C28H40N2O4/c1-7-33-25-15-11-21(12-16-25)27(31)23(19-29(3)4)9-10-24(20-30(5)6)28(32)22-13-17-26(18-14-22)34-8-2/h11-18,23-24H,7-10,19-20H2,1-6H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	1.53E+3	n/a	n/a	n/a	n/a	n/a	n/a
Burnham Center for Chemical Genomics Curated by PubChem BioAssay					Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...				PubChem Bioassay (2010) BindingDB Entry DOI: 10.7270/Q25M6443
					More data for this Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2 (Homo sapiens (Human))	BDBM54246 (2,5-Bis-dimethylaminomethyl-1,6-bis-(4-ethoxy-phen...) Show SMILES CCOc1ccc(cc1)C(=O)C(CCC(CN(C)C)C(=O)c1ccc(OCC)cc1)CN(C)C Show InChI InChI=1S/C28H40N2O4/c1-7-33-25-15-11-21(12-16-25)27(31)23(19-29(3)4)9-10-24(20-30(5)6)28(32)22-13-17-26(18-14-22)34-8-2/h11-18,23-24H,7-10,19-20H2,1-6H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	2.48E+3	n/a	n/a	n/a	n/a	n/a	n/a
Burnham Center for Chemical Genomics Curated by PubChem BioAssay					Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...				PubChem Bioassay (2010) BindingDB Entry DOI: 10.7270/Q23R0R8T
					More data for this Ligand-Target Pair
DNA damage-inducible transcript 3 protein (Mus musculus)	BDBM54246 (2,5-Bis-dimethylaminomethyl-1,6-bis-(4-ethoxy-phen...) Show SMILES CCOc1ccc(cc1)C(=O)C(CCC(CN(C)C)C(=O)c1ccc(OCC)cc1)CN(C)C Show InChI InChI=1S/C28H40N2O4/c1-7-33-25-15-11-21(12-16-25)27(31)23(19-29(3)4)9-10-24(20-30(5)6)28(32)22-13-17-26(18-14-22)34-8-2/h11-18,23-24H,7-10,19-20H2,1-6H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Molecular Libraries Screening Center Curated by PubChem BioAssay					Assay Description NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q28C9TQN
					More data for this Ligand-Target Pair
DNA damage-inducible transcript 3 protein (Mus musculus)	BDBM54246 (2,5-Bis-dimethylaminomethyl-1,6-bis-(4-ethoxy-phen...) Show SMILES CCOc1ccc(cc1)C(=O)C(CCC(CN(C)C)C(=O)c1ccc(OCC)cc1)CN(C)C Show InChI InChI=1S/C28H40N2O4/c1-7-33-25-15-11-21(12-16-25)27(31)23(19-29(3)4)9-10-24(20-30(5)6)28(32)22-13-17-26(18-14-22)34-8-2/h11-18,23-24H,7-10,19-20H2,1-6H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Molecular Libraries Screening Center Curated by PubChem BioAssay					Assay Description NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...				PubChem Bioassay (2010) BindingDB Entry DOI: 10.7270/Q2PC30VZ
					More data for this Ligand-Target Pair
X-box-binding protein 1 (Homo sapiens (Human))	BDBM54246 (2,5-Bis-dimethylaminomethyl-1,6-bis-(4-ethoxy-phen...) Show SMILES CCOc1ccc(cc1)C(=O)C(CCC(CN(C)C)C(=O)c1ccc(OCC)cc1)CN(C)C Show InChI InChI=1S/C28H40N2O4/c1-7-33-25-15-11-21(12-16-25)27(31)23(19-29(3)4)9-10-24(20-30(5)6)28(32)22-13-17-26(18-14-22)34-8-2/h11-18,23-24H,7-10,19-20H2,1-6H3	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Molecular Libraries Screening Center Curated by PubChem BioAssay					Assay Description NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2NK3CGB
					More data for this Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1 (Homo sapiens (Human))	BDBM54246 (2,5-Bis-dimethylaminomethyl-1,6-bis-(4-ethoxy-phen...) Show SMILES CCOc1ccc(cc1)C(=O)C(CCC(CN(C)C)C(=O)c1ccc(OCC)cc1)CN(C)C Show InChI InChI=1S/C28H40N2O4/c1-7-33-25-15-11-21(12-16-25)27(31)23(19-29(3)4)9-10-24(20-30(5)6)28(32)22-13-17-26(18-14-22)34-8-2/h11-18,23-24H,7-10,19-20H2,1-6H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	1.59E+4	n/a	n/a	n/a	n/a
Burnham Center for Chemical Genomics Curated by PubChem BioAssay					Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...				PubChem Bioassay (2010) BindingDB Entry DOI: 10.7270/Q2CN72C0
					More data for this Ligand-Target Pair
G-protein coupled receptor 55 (Homo sapiens (Human))	BDBM54246 (2,5-Bis-dimethylaminomethyl-1,6-bis-(4-ethoxy-phen...) Show SMILES CCOc1ccc(cc1)C(=O)C(CCC(CN(C)C)C(=O)c1ccc(OCC)cc1)CN(C)C Show InChI InChI=1S/C28H40N2O4/c1-7-33-25-15-11-21(12-16-25)27(31)23(19-29(3)4)9-10-24(20-30(5)6)28(32)22-13-17-26(18-14-22)34-8-2/h11-18,23-24H,7-10,19-20H2,1-6H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	3.20E+4	n/a	n/a	n/a	n/a
Burnham Center for Chemical Genomics Curated by PubChem BioAssay					Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...				PubChem Bioassay (2010) BindingDB Entry DOI: 10.7270/Q2GF0RZ3
					More data for this Ligand-Target Pair