Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 427.2 BDBM11941Purchase

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

Found 2 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
2-dehydropantoate 2-reductase (Escherichia coli (strain K12))	BDBM11941 (2,5-ADP | ADENOSINE-2 -5 -DIPHOSPHATE | {[(2R,3R,4...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O |r| Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.40E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Chemical Laboratory Curated by ChEMBL					Assay Description Inhibition of Escherichia coli KPR				J Med Chem 49: 4992-5000 (2006) Article DOI: 10.1021/jm060490r BindingDB Entry DOI: 10.7270/Q28S4QQN
					More data for this Ligand-Target Pair
2-dehydropantoate 2-reductase (Escherichia coli (strain K12))	BDBM11941 (2,5-ADP | ADENOSINE-2 -5 -DIPHOSPHATE | {[(2R,3R,4...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O |r| Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a
University Chemical Laboratory Curated by ChEMBL					Assay Description Binding affinity to Escherichia coli KPR				J Med Chem 49: 4992-5000 (2006) Article DOI: 10.1021/jm060490r BindingDB Entry DOI: 10.7270/Q28S4QQN
					More data for this Ligand-Target Pair

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

Found 2 hits 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
FAD-Binding Domain (Homo sapiens (Human))	BDBM11941 (2,5-ADP | ADENOSINE-2 -5 -DIPHOSPHATE | {[(2R,3R,4...)	DrugBank GoogleScholar KEGG PDB	KEGG MMDB PC cid PC sid PDB		-43.1	38.5	-79.4	7.45	7	25
University of Leicester					Biochemistry 45: 1421-34 (2006)
Cytochrome P450 Reductase (CPR) (Homo sapiens (Human))	BDBM11941 (2,5-ADP | ADENOSINE-2 -5 -DIPHOSPHATE | {[(2R,3R,4...)	DrugBank GoogleScholar KEGG PDB	KEGG MMDB PC cid PC sid PDB		-41.0	34.3	-75.2	7.28	7	25
University of Leicester					Biochemistry 45: 1421-34 (2006)