Details of the Drug

General Information of Drug (ID: DMYBJ4K)

Drug Name
joro toxin
Synonyms
Joro spider toxin; Joro toxin; JSTX-3; 112163-33-4; Joro Spider Toxin 3; AC1L3P2K; CHEMBL313747; CHEBI:34802; Butanediamide, N1-(5-((3-((4-((3-aminopropyl)amino)butyl)amino)-1-oxopropyl)amino)pentyl)-2-(((2,4-dihydroxyphenyl)acetyl)amino)-, (2S)-; (2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide; GTPL4229; CTK8E9607; DTXSID50149933; ZINC4654981; BDBM50105843; RT-013407; FT-0771159; C13931; J-002718
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 565.7
Logarithm of the Partition Coefficient (xlogp) -1.8
Rotatable Bond Count (rotbonds) 23
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C27H47N7O6
IUPAC Name
(2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
Canonical SMILES
C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN
InChI
InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/t22-/m0/s1
InChIKey
SJLRBGDPTALRDM-QFIPXVFZSA-N
Cross-matching ID
PubChem CID
119582
ChEBI ID
CHEBI:34802
CAS Number
112163-33-4
TTD ID
D0SB9H

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamate receptor AMPA 1 (GRIA1) TTVPQTF GRIA1_HUMAN Blocker (channel blocker) [2]
Glutamate receptor AMPA 3 (GRIA3) TT82EZV GRIA3_HUMAN Blocker (channel blocker) [3]
Glutamate receptor AMPA 4 (GRIA4) TTPJR0G GRIA4_HUMAN Blocker (channel blocker) [4]
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
Glutamate receptor AMPA 1 (GRIA1) DTT GRIA1 1.46E-06 -0.63 -0.78
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: 4229).
2 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. (Target id: 444).
3 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. (Target id: 446).
4 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. (Target id: 447).