Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 378.4 BDBM67807Purchase

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))	BDBM67807 (5-(4-methylbenzyl)-7-(trifluoromethyl)-3,3a-dihydr...) Show SMILES Cc1ccc(CN2C(=O)C3CSCN3c3ccc(cc23)C(F)(F)F)cc1 Show InChI InChI=1S/C19H17F3N2OS/c1-12-2-4-13(5-3-12)9-23-16-8-14(19(20,21)22)6-7-15(16)24-11-26-10-17(24)18(23)25/h2-8,17H,9-11H2,1H3	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	290	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)	BDBM67807 (5-(4-methylbenzyl)-7-(trifluoromethyl)-3,3a-dihydr...) Show SMILES Cc1ccc(CN2C(=O)C3CSCN3c3ccc(cc23)C(F)(F)F)cc1 Show InChI InChI=1S/C19H17F3N2OS/c1-12-2-4-13(5-3-12)9-23-16-8-14(19(20,21)22)6-7-15(16)24-11-26-10-17(24)18(23)25/h2-8,17H,9-11H2,1H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	4.94E+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)	BDBM67807 (5-(4-methylbenzyl)-7-(trifluoromethyl)-3,3a-dihydr...) Show SMILES Cc1ccc(CN2C(=O)C3CSCN3c3ccc(cc23)C(F)(F)F)cc1 Show InChI InChI=1S/C19H17F3N2OS/c1-12-2-4-13(5-3-12)9-23-16-8-14(19(20,21)22)6-7-15(16)24-11-26-10-17(24)18(23)25/h2-8,17H,9-11H2,1H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	4.94E+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