BDBM31995 ADP::Adenosine Diphosphate (ADP)::CHEMBL14830

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

InChI Key InChIKey=XTWYTFMLZFPYCI-KQYNXXCUSA-N

Data  3 KI  1 IC50  3 Kd  3 EC50  4 ITC

PDB links: 10 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 10 hits for monomerid = 31995   

TargetP2X purinoceptor 2(Homo sapiens (Human))
Abbott Laboratories

Curated by PDSP Ki Database
LigandPNGBDBM31995(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataKi:  67.5nMMore data for this Ligand-Target Pair
TargetP2X purinoceptor 3(Homo sapiens (Human))
Abbott Laboratories

Curated by PDSP Ki Database
LigandPNGBDBM31995(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataKi:  452nMMore data for this Ligand-Target Pair
TargetCholecystokinin(RAT)
F. Hoffmann-La Roche Inc

Curated by PDSP Ki Database
LigandPNGBDBM31995(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(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
TargetHeat shock 70 kDa protein 1A(Homo sapiens (Human))
Vernalis (R&D) Ltd

LigandPNGBDBM31995(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(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
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM31995(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataEC50:  1.20E+5nMAssay Description:Displacement of cy3B-GM from Hsp90alphaMore data for this Ligand-Target Pair
TargetP2Y purinoceptor 1(Homo sapiens (Human))
Bar-Ilan University

Curated by ChEMBL
LigandPNGBDBM31995(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataEC50:  14nMAssay Description:Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 cells assessed as increase in calcium by Fura2 assayMore data for this Ligand-Target Pair
TargetHeat shock cognate 71 kDa protein(Bos taurus)
Vernalis R&D Ltd

Curated by ChEMBL
LigandPNGBDBM31995(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataKd:  110nMAssay Description:Binding affinity to bovine Hsc70 by filter binding assayMore data for this Ligand-Target Pair
TargetHeat shock cognate 71 kDa protein(Homo sapiens (Human))
Vernalis R&D Ltd

Curated by ChEMBL
LigandPNGBDBM31995(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataKd:  260nMAssay Description:Binding affinity to human Hsc70 by isothermal calorimetry assayMore data for this Ligand-Target Pair
TargetHeat shock 70 kDa protein 1A(Homo sapiens (Human))
Vernalis (R&D) Ltd

LigandPNGBDBM31995(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataKd:  500nMpH: 7.4 T: 2°CAssay Description:All experiments were performed on a Biacore T100 at 25 deg C with a flow rate of 30 uL per minute. Double His-tagged HSP70 was immobilised on the sur...More data for this Ligand-Target Pair
TargetHPr kinase/phosphorylase(Bacillus subtilis)
University of Strasburg

Curated by ChEMBL
LigandPNGBDBM31995(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataEC50:  4.30E+6nMAssay Description:Inhibition of histidine containing protein in kinase assayMore data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 4 hits for monomerid = 31995   

CellHeat Shock Protein 90 (Hsp90)(Saccharomyces cerevisiae (Baker s yeast))
University College London

SyringePNGBDBM31995(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
ITC DataΔG°: -6.45kcal/mole −TΔS°: 10.9kcal/mole ΔH°: -17.3kcal/mole logk: 8.90E+4
pH: 8.0 T: 10.00°C 
CellHeat Shock Protein 90 (Hsp90)(Saccharomyces cerevisiae (Baker s yeast))
University College London

SyringePNGBDBM31995(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
ITC DataΔG°: -6.52kcal/mole −TΔS°: 11.4kcal/mole ΔH°: -18.0kcal/mole logk: 9.00E+4
pH: 8.0 T: 15.00°C 
CellHeat Shock Protein 90 (Hsp90)(Saccharomyces cerevisiae (Baker s yeast))
University College London

SyringePNGBDBM31995(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
ITC DataΔG°: -6.47kcal/mole −TΔS°: 11.0kcal/mole ΔH°: -17.5kcal/mole logk: 7.90E+4
pH: 8.0 T: 16.00°C 
CellHeat Shock Protein 90 (Hsp90)(Saccharomyces cerevisiae (Baker s yeast))
University College London

SyringePNGBDBM31995(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
ITC DataΔG°: -6.26kcal/mole −TΔS°: 10.8kcal/mole ΔH°: -17.1kcal/mole logk: 4.70E+4
pH: 8.0 T: 20.00°C