Details of the Drug

General Information of Drug (ID: DMZ5Y94)

Drug Name
Des-Arg10-Kallidin
Synonyms
des-Arg10-Kallidin; 71800-36-7; kallidin, des-Arg(10)-; Lys-[Des-Arg9]Bradykinin; CHEMBL264100; [des-Arg10]kallidin; (Des-Arg10)kallidin; Lys-[des-Arg9]-bradykinin; Lys-(Des-Arg9)-Bradykinin; Bradykinin, lys-desarg(9); 10-De-arg-kallidin; Lys-des-arg(9)-BK; Des-arg(10)-kallidin
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1032.2
Logarithm of the Partition Coefficient (xlogp) -3.8
Rotatable Bond Count (rotbonds) 27
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C50H73N13O11
IUPAC Name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Canonical SMILES
C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C50H73N13O11/c51-22-8-7-17-33(52)42(66)58-34(18-9-23-55-50(53)54)46(70)63-26-12-21-40(63)48(72)62-25-10-19-38(62)44(68)56-29-41(65)57-35(27-31-13-3-1-4-14-31)43(67)60-37(30-64)47(71)61-24-11-20-39(61)45(69)59-36(49(73)74)28-32-15-5-2-6-16-32/h1-6,13-16,33-40,64H,7-12,17-30,51-52H2,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,53,54,55)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKey
AILVBOHFGXNHCC-TZPCGENMSA-N
Cross-matching ID
PubChem CID
122227
ChEBI ID
CHEMBL264100
CAS Number
71800-36-7
TTD ID
D05TZN
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
B1 bradykinin receptor (BDKRB1) TTG5QIA BKRB1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) 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
B1 bradykinin receptor (BDKRB1) DTT BDKRB1 2.86E-01 0.54 0.35
Molecular Expression Atlas (MEA) 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: 644).
2 Development of an efficient and selective radioligand for bradykinin B1 receptor occupancy studies. Bioorg Med Chem Lett. 2004 Dec 20;14(24):6045-8.