Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 283.3 BDBM84862Purchase

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
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM84862 (5'-Deoxy-5'-thiodenosine scaffold, 6) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMR 6519 Curated by ChEMBL					Assay Description Binding affinity for human placental S-adenosyl-homocysteine hydrolase				Bioorg Med Chem Lett 14: 5803-7 (2004) Article DOI: 10.1016/j.bmcl.2004.09.051 BindingDB Entry DOI: 10.7270/Q2MW2HX7
					More data for this Ligand-Target Pair
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM84862 (5'-Deoxy-5'-thiodenosine scaffold, 6) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	3.80E+5	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis Pantothenate synthetase by ITC method				J Med Chem 54: 915-29 (2011) Article DOI: 10.1021/jm101121s BindingDB Entry DOI: 10.7270/Q2NS0W23
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM84862 (5'-Deoxy-5'-thiodenosine scaffold, 6) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	3.80E+5	n/a	n/a	n/a	7.6	25
University of Cambridge					Assay Description The dissociation constants and enthalpies was determined by isothermal titration calorimety.				Chembiochem 10: 2772-9 (2009) Checked by Author Article DOI: 10.1002/cbic.200900537 BindingDB Entry DOI: 10.7270/Q21J988R
					More data for this Ligand-Target Pair				3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this search

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kJ/mole	-TΔS° kJ/mole	ΔH° kJ/mole	log K	pH	Temp °C
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM84862 (5'-Deoxy-5'-thiodenosine scaffold, 6)	GoogleScholar PDB	CHEBI MMDB PC cid PC sid PDB		n/a	n/a	-93.8	n/a	7.60	25
University of Cambridge					Chembiochem 10: 2772-9 (2009)