Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 502.5 BDBM68050

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

Found 3 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
X-box-binding protein 1 (Homo sapiens (Human))	BDBM68050 (2-[4-ethyl-4-(4-fluorophenyl)-2,5-bis(oxidanyliden...) Show SMILES CCC1(NC(=O)N(CC(=O)Nc2ccc(cc2)-c2nc3ccc(C)cc3s2)C1=O)c1ccc(F)cc1 Show InChI InChI=1S/C27H23FN4O3S/c1-3-27(18-7-9-19(28)10-8-18)25(34)32(26(35)31-27)15-23(33)29-20-11-5-17(6-12-20)24-30-21-13-4-16(2)14-22(21)36-24/h4-14H,3,15H2,1-2H3,(H,29,33)(H,31,35)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	640	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
DNA damage-inducible transcript 3 protein (Mus musculus)	BDBM68050 (2-[4-ethyl-4-(4-fluorophenyl)-2,5-bis(oxidanyliden...) Show SMILES CCC1(NC(=O)N(CC(=O)Nc2ccc(cc2)-c2nc3ccc(C)cc3s2)C1=O)c1ccc(F)cc1 Show InChI InChI=1S/C27H23FN4O3S/c1-3-27(18-7-9-19(28)10-8-18)25(34)32(26(35)31-27)15-23(33)29-20-11-5-17(6-12-20)24-30-21-13-4-16(2)14-22(21)36-24/h4-14H,3,15H2,1-2H3,(H,29,33)(H,31,35)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	1.33E+3	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)	BDBM68050 (2-[4-ethyl-4-(4-fluorophenyl)-2,5-bis(oxidanyliden...) Show SMILES CCC1(NC(=O)N(CC(=O)Nc2ccc(cc2)-c2nc3ccc(C)cc3s2)C1=O)c1ccc(F)cc1 Show InChI InChI=1S/C27H23FN4O3S/c1-3-27(18-7-9-19(28)10-8-18)25(34)32(26(35)31-27)15-23(33)29-20-11-5-17(6-12-20)24-30-21-13-4-16(2)14-22(21)36-24/h4-14H,3,15H2,1-2H3,(H,29,33)(H,31,35)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	1.33E+3	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