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]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#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
CAS Number: 84166-13-2
DrugBank ID: DB02633
TTD ID: D06GJP

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]

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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
Glutathione-dependent PGD synthase (HPGDS)	DTT	HPGDS	1.63E-05	0.34	0.71

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