Details of the Drug

General Information of Drug (ID: DMYBQOG)

Drug Name

[125I]-BDZ2

Synonyms

CHEMBL515288; [125I]-BDZ2; GTPL6667

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): 1

Molecular Weight (mw)

508.3

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H19IN4O2
IUPAC Name: 1-(3-(125I)iodanylphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
Canonical SMILES: CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC(=CC=C3)[125I])C4=CC=CC=C4
InChI: InChI=1S/C23H19IN4O2/c1-28-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)26-21(22(28)29)27-23(30)25-17-11-7-10-16(24)14-17/h2-14,21H,1H3,(H2,25,27,30)/t21-/m0/s1/i24-2
InChIKey: VLKJKVMACAESPP-MRDSYVANSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gastrin/cholecystokinin type B receptor (CCKBR)	TTVFO0U	GASR_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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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
Gastrin/cholecystokinin type B receptor (CCKBR)	DTT	CCKBR	6.53E-01	1.00E-03	4.05E-03

Molecular Expression Atlas (MEA)

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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: 6667).
2	Synthesis and in vitro characterization of radioiodinatable benzodiazepines selective for type 1 and type 2 cholecystokinin receptors. J Med Chem. 2009 Apr 9;52(7):2138-47.