BDBM2 ({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid::ATP::Brimonidine ATP::CHEMBL14249

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

InChI Key InChIKey=ZKHQWZAMYRWXGA-KQYNXXCUSA-N

Data  6 KI  2 IC50  5 EC50  5 ITC

PDB links: 433 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 12 hits for monomerid = 2   

TargetAlpha-2C adrenergic receptor(RAT)
University of Nebraska

Curated by PDSP Ki Database
LigandPNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataKi:  3.10nMMore data for this Ligand-Target Pair
TargetP2X purinoceptor 3(Homo sapiens (Human))
Abbott Laboratories

Curated by PDSP Ki Database
LigandPNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataKi:  14.6nMMore data for this Ligand-Target Pair
TargetP2X purinoceptor 2(Homo sapiens (Human))
Abbott Laboratories

Curated by PDSP Ki Database
LigandPNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataKi:  14.7nMMore data for this Ligand-Target Pair
TargetCholecystokinin(RAT)
F. Hoffmann-La Roche Inc

Curated by PDSP Ki Database
LigandPNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataKi:  1.00E+3nMMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetCholecystokinin(RAT)
F. Hoffmann-La Roche Inc

Curated by PDSP Ki Database
LigandPNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataKi:  1.00E+3nMMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetGlycine--tRNA ligase(Bombyx mori)
Medical College of Ohio

LigandPNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataKi:  1.30E+4nM ΔG°:  -6.66kcal/mole IC50: 1.00E+5nMpH: 7.5 T: 2°CAssay Description:Aminoacyl-tRNA synthetase assays were measuring the incorporation of [14C] amino acid into tRNA.More data for this Ligand-Target Pair
TargetP2Y purinoceptor 1(Homo sapiens (Human))
Bar-Ilan University

Curated by ChEMBL
LigandPNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataEC50:  150nMAssay Description:Agonist activity at GFP tagged-human P2Y1 receptor expressed in human 1321N1 cells assessed as elevation in calcium level after 30 mins by fluorescen...More data for this Ligand-Target Pair
TargetP2Y purinoceptor 11(Homo sapiens (Human))
Bar-Ilan University

Curated by ChEMBL
LigandPNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataEC50:  3.30E+3nMAssay Description:Agonist activity at GFP tagged-human P2Y11 receptor expressed in human 1321N1 cells assessed as elevation in calcium level after 30 mins by fluoresce...More data for this Ligand-Target Pair
TargetP2Y purinoceptor 1(Homo sapiens (Human))
Bar-Ilan University

Curated by ChEMBL
LigandPNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataEC50:  200nMAssay Description:Agonist activity at P2Y1 receptor expressed in human HEK293 cellsMore data for this Ligand-Target Pair
TargetP2Y purinoceptor 1(Rattus norvegicus)
Bar-Ilan University

Curated by ChEMBL
LigandPNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataEC50:  590nMAssay Description:Concentration required for calcium mobilization at rat purinergic 2Y1 receptor expressed in HEK 293 cellsMore data for this Ligand-Target Pair
TargetHeat shock 70 kDa protein 1A(Homo sapiens (Human))
Vernalis (R&D) Ltd

LigandPNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataIC50: 500nMpH: 7.4 T: 2°CAssay Description:A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...More data for this Ligand-Target Pair
TargetP2Y purinoceptor 2(Homo sapiens (Human))
Ghent University

Curated by ChEMBL
LigandPNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataEC50:  85nMAssay Description:Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating G protein assessed as inositol phosph...More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 5 hits for monomerid = 2   

CellThymidine Kinase (TK.dT)(Human herpesvirus 1)
Swiss Federal Institute of Technology

SyringePNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
ITC DataΔG°: -9.03kcal/mole −TΔS°: 4.77kcal/mole ΔH°: -13.8kcal/mole logk: 3.90E+6
pH: 7.5 T: 25.00°C 
CellThymidine Kinase (TK.dT)(Human herpesvirus 1)
Swiss Federal Institute of Technology

SyringePNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
ITC DataΔG°: -9.13kcal/mole −TΔS°: 3.92kcal/mole ΔH°: -13.0kcal/mole
pH: 7.5 T: 20.00°C 
CellThymidine Kinase (TK.dT)(Human herpesvirus 1)
Swiss Federal Institute of Technology

SyringePNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
ITC DataΔG°: -8.93kcal/mole −TΔS°: 3.17kcal/mole ΔH°: -12.1kcal/mole
pH: 7.5 T: 15.00°C 
CellThymidine Kinase (TK.dT)(Human herpesvirus 1)
Swiss Federal Institute of Technology

SyringePNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
ITC DataΔG°: -8.93kcal/mole −TΔS°: 2.84kcal/mole ΔH°: -11.7kcal/mole
pH: 7.5 T: 10.00°C 
CelltRNA synthetase (GlyRS)(Bombyx mori)
Medical College of Ohio

SyringePNGBDBM2(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
ITC DataΔG°: -7.31kcal/mole −TΔS°: 8.81kcal/mole ΔH°: -17.2kcal/mole logk: 2.50E+5
pH: 7.2 T: 24.85°C