Details of the Drug

General Information of Drug (ID: DM3JHRC)

• Drug Name: [Leu8,des-Arg9]bradykinin
• Synonyms: 8-Leu-9-des-arg-BK; 8-Leu-9-de-arg-bradykinin; Bradykinin, leu(8) (1-8); bradykinin, Leu(8)-des-Arg(9)-; Bradykinin, leucyl(8)-des-arginine(9)-; CHEMBL80472; 64695-06-3; Bradykinin, 8-L-leucine-9-de-L-arginine-; Arg-Pro-Pro-Gly-Phe-Ser-Pro-Leu; (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 870
  Logarithm of the Partition Coefficient (xlogp); -3.6
  Rotatable Bond Count (rotbonds); 21
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C41H63N11O10
  IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
  Canonical SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N
  InChI: InChI=1S/C41H63N11O10/c1-24(2)20-28(40(61)62)48-36(57)31-14-8-17-50(31)38(59)29(23-53)49-34(55)27(21-25-10-4-3-5-11-25)47-33(54)22-46-35(56)30-13-7-18-51(30)39(60)32-15-9-19-52(32)37(58)26(42)12-6-16-45-41(43)44/h3-5,10-11,24,26-32,53H,6-9,12-23,42H2,1-2H3,(H,46,56)(H,47,54)(H,48,57)(H,49,55)(H,61,62)(H4,43,44,45)/t26-,27-,28-,29-,30-,31-,32-/m0/s1
  InChIKey: BGAPYBBQGHUQNM-YYGRSCHNSA-N
• Cross-matching ID:
  PubChem CID: 123884
  ChEBI ID: CHEMBL80472
  CAS Number: 64695-06-3
  TTD ID: D00FUT
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
B2 bradykinin receptor (BDKRB2)	TTGY8IW	BKRB2_HUMAN	Agonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
B2 bradykinin receptor (BDKRB2)	DTT	BDKRB2	6.64E-04	-0.24	-0.54

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 641).
• [2] Partial agonists and full antagonists at the human and murine bradykinin B1 receptors. Can J Physiol Pharmacol. 1997 Jun;75(6):735-40.