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.

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 11941   

Target2-dehydropantoate 2-reductase(Escherichia coli (strain K12))
University Chemical Laboratory

Curated by ChEMBL
LigandPNGBDBM11941(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
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
Affinity DataKi:  2.40E+5nMAssay Description:Inhibition of Escherichia coli KPRMore data for this Ligand-Target Pair
Target2-dehydropantoate 2-reductase(Escherichia coli (strain K12))
University Chemical Laboratory

Curated by ChEMBL
LigandPNGBDBM11941(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
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
Affinity DataKd:  1.00E+5nMAssay Description:Binding affinity to Escherichia coli KPRMore data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 11941   

CellCytochrome P450 Reductase (CPR)(Homo sapiens (Human))
Merck Research Laboratories

SyringePNGBDBM11941(2,5-ADP | ADENOSINE-2 -5 -DIPHOSPHATE | {[(2R,3R,4...)
ITC DataΔG°: -9.78kcal/mole −TΔS°: 8.18kcal/mole ΔH°: -18.0kcal/mole logk: 1.90E+7
pH: 7.0 T: 25.00°C 
CellFAD-Binding Domain(Homo sapiens (Human))
Merck Research Laboratories

SyringePNGBDBM11941(2,5-ADP | ADENOSINE-2 -5 -DIPHOSPHATE | {[(2R,3R,4...)
ITC DataΔG°: -10.3kcal/mole −TΔS°: 9.19kcal/mole ΔH°: -19.0kcal/mole logk: 2.80E+7
pH: 7.0 T: 25.00°C