Details of the Drug

General Information of Drug (ID: DMFUHKP)

Drug Name
adenosine diphosphate
Synonyms
Adenosine diphosphate; 58-64-0; ADP; Adenosine 5'-(trihydrogen diphosphate); adenosine pyrophosphate; adenosine 5'-pyrophosphate; ADP (nucleotide); adenosine-diphosphate; 5'-Adenylphosphoric acid; 5'-Adp; Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphoric acid; Adenosine-5'-diphosphat; Adenosine 5'-diphosphoric acid; Adenosine diphosphoric acid; Ado-5'-P-P; UNII-61D2G4IYVH; H3adp; BRN 0067722; CHEBI:16761; EINECS 200-392-5; 61D2G4IYVH; CHEMBL14830
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 427.2
Logarithm of the Partition Coefficient (xlogp) -4.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C10H15N5O10P2
IUPAC Name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
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
InChIKey
XTWYTFMLZFPYCI-KQYNXXCUSA-N
Cross-matching ID
PubChem CID
6022
ChEBI ID
CHEBI:16761
CAS Number
58-64-0
TTD ID
D05NWF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Long transient receptor potential channel 4 (TRPM4) TTJ2HKA TRPM4_HUMAN Inhibitor (gating inhibitor) [1]
P2Y purinoceptor 1 (P2RY1) TTA93TL P2RY1_HUMAN Agonist [2]
P2Y purinoceptor 12 (P2RY12) TTZ1DT0 P2Y12_HUMAN Agonist [3]
P2Y purinoceptor 13 (P2RY13) TT1FE3L P2Y13_HUMAN Agonist [4]
P2Y purinoceptor 6 (P2RY6) TTNVSKA P2RY6_HUMAN Agonist [5]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
5'-nucleotidase (NT5E) OT7J5LT6 5NTD_HUMAN Gene/Protein Processing [6]
Albumin (ALB) OTVMM513 ALBU_HUMAN Protein Interaction/Cellular Processes [7]
CD40 ligand (CD40LG) OT75Z6A6 CD40L_HUMAN Gene/Protein Processing [8]
Ephrin type-A receptor 4 (EPHA4) OT3AMK0C EPHA4_HUMAN Post-Translational Modifications [9]
Fibrinogen alpha chain (FGA) OTMIHY80 FIBA_HUMAN Protein Interaction/Cellular Processes [7]
Fibrinogen beta chain (FGB) OT6RKLI9 FIBB_HUMAN Protein Interaction/Cellular Processes [7]
Fibrinogen gamma chain (FGG) OT5BJSEX FIBG_HUMAN Protein Interaction/Cellular Processes [7]
Growth arrest-specific protein 6 (GAS6) OTPOPUUE GAS6_HUMAN Drug Response [10]
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [11]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [11]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Intracellular nucleotides and polyamines inhibit the Ca2+-activated cation channel TRPM4b. Pflugers Arch. 2004 Apr;448(1):70-5.
2 Quantitation of the P2Y(1) receptor with a high affinity radiolabeled antagonist. Mol Pharmacol. 2002 Nov;62(5):1249-57.
3 P2Y12, a new platelet ADP receptor, target of clopidogrel. Semin Vasc Med. 2003 May;3(2):113-22.
4 Pharmacological characterization of the human P2Y13 receptor. Mol Pharmacol. 2003 Jul;64(1):104-12.
5 Cloning, functional expression and tissue distribution of the human P2Y6 receptor. Biochem Biophys Res Commun. 1996 May 15;222(2):303-8.
6 Stimulation of an alpha1-adrenergic receptor downregulates ecto-5' nucleotidase activity on the apical membrane of RPE cells. Purinergic Signal. 2006 Sep;2(3):499-507.
7 Moderation of the platelet releasate response by aspirin. Blood. 2007 Jun 1;109(11):4786-92. doi: 10.1182/blood-2006-07-038539. Epub 2007 Feb 15.
8 Platelet CD40 ligand (CD40L)--subcellular localization, regulation of expression, and inhibition by clopidogrel. Platelets. 2001 Mar;12(2):74-82. doi: 10.1080/09537100020031207.
9 The platelet P2Y12 receptor contributes to granule secretion through Ephrin A4 receptor. Platelets. 2012;23(8):617-25. doi: 10.3109/09537104.2011.645924. Epub 2012 Jan 24.
10 Gas6 receptors Axl, Sky and Mer enhance platelet activation and regulate thrombotic responses. J Thromb Haemost. 2005 Apr;3(4):733-41. doi: 10.1111/j.1538-7836.2005.01186.x. Epub 2005 Feb 23.
11 Cellular injury induces activation of MAPK via P2Y receptors. J Cell Biochem. 2004 Apr 1;91(5):938-50. doi: 10.1002/jcb.10774.