BDBM11941 2,5-ADP::ADENOSINE-2 -5 -DIPHOSPHATE::{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}phosphonic acid

SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O

InChI Key: InChIKey=AEOBEOJCBAYXBA-KQYNXXCUSA-N

Data: 1 KI  1 Kd  2 ITC

PDB links: 22 PDB IDs match this monomer. 550 PDB IDs contain this monomer as substructures. 550 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 11941   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Ketopantoate 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	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
Ketopantoate 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	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

Found 2 hits for monomerid = 11941

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
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		-9.78	8.18	-18.0	7.28	7	25
University of Leicester					Biochemistry 45: 1421-34 (2006)
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		-10.3	9.19	-19.0	7.45	7	25
University of Leicester					Biochemistry 45: 1421-34 (2006)