Details of the Drug

General Information of Drug (ID: DMWE1N8)

• Drug Name: Cibacron blue
• Synonyms: Affi gel blue; Cibacron Blue F 3GA; Cibacron Blue 3G; Cibacronblau F3G-A; Procion Blue H-B; C.I. Reactive Blue 2; UNII-J0A052J6QF; Basilen Blue; CHEBI:34946; EINECS 235-465-0; NSC 328383; J0A052J6QF; C.I. 61211; 26763-68-8; 2-Anthracenesulfonic acid, 1-amino-4-((4-((4-chloro-6-((3(or 4)-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-3-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-; Affi-gel blue

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 774.2
  Logarithm of the Partition Coefficient (xlogp); 4.9
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 18
• Chemical Identifiers:
  Formula: C29H20ClN7O11S3
  IUPAC Name: 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
  Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N
  InChI: InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
  InChIKey: YKCWQPZFAFZLBI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 172469
  ChEBI ID: CHEMBL572528
  CAS Number: 84166-13-2
  DrugBank ID: DB02633
  TTD ID: D06GJP
• 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
Glutathione-dependent PGD synthase (HPGDS)	TTCYE56	HPGDS_HUMAN	Inhibitor	[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
Glutathione-dependent PGD synthase (HPGDS)	DTT	HPGDS	1.63E-05	0.34	0.71

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: 1739).
• [2] A novel method for screening the glutathione transferase inhibitors. BMC Biochem. 2009 Mar 16;10:6.