Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 421.4 BDBM68085

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))	BDBM68085 ((7-Methyl-4-oxo-5,6,7,8-tetrahydro-4H-benzo[4,5]th...) Show SMILES CC1CCc2c(C1)sc1ncn(CC(=O)NNC3=c4ccccc4=NC3=O)c(=O)c21 |c:18,25| Show InChI InChI=1S/C21H19N5O3S/c1-11-6-7-13-15(8-11)30-20-17(13)21(29)26(10-22-20)9-16(27)24-25-18-12-4-2-3-5-14(12)23-19(18)28/h2-5,10-11H,6-9H2,1H3,(H,24,27)(H,23,25,28)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	690	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)	BDBM68085 ((7-Methyl-4-oxo-5,6,7,8-tetrahydro-4H-benzo[4,5]th...) Show SMILES CC1CCc2c(C1)sc1ncn(CC(=O)NNC3=c4ccccc4=NC3=O)c(=O)c21 |c:18,25| Show InChI InChI=1S/C21H19N5O3S/c1-11-6-7-13-15(8-11)30-20-17(13)21(29)26(10-22-20)9-16(27)24-25-18-12-4-2-3-5-14(12)23-19(18)28/h2-5,10-11H,6-9H2,1H3,(H,24,27)(H,23,25,28)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	7.16E+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)	BDBM68085 ((7-Methyl-4-oxo-5,6,7,8-tetrahydro-4H-benzo[4,5]th...) Show SMILES CC1CCc2c(C1)sc1ncn(CC(=O)NNC3=c4ccccc4=NC3=O)c(=O)c21 |c:18,25| Show InChI InChI=1S/C21H19N5O3S/c1-11-6-7-13-15(8-11)30-20-17(13)21(29)26(10-22-20)9-16(27)24-25-18-12-4-2-3-5-14(12)23-19(18)28/h2-5,10-11H,6-9H2,1H3,(H,24,27)(H,23,25,28)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	7.16E+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