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]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#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
CAS Number: 64695-06-3
TTD ID: D00FUT

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.