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
UNII
61D2G4IYVH
DrugBank ID
DB16833
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.