Details of the Drug

General Information of Drug (ID: DMWAT5S)

Drug Name

[3H]PD140376

Synonyms

[3H]PD 140376; [3H]-PD140,376

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

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

576.7

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C33H40N4O5
IUPAC Name: (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-amino-3,5-ditritiophenyl)butanoic acid
Canonical SMILES: [3H]C1=CC(=CC(=C1N)[3H])C[C@@H](CC(=O)O)NC(=O)[C@@](C)(CC2=CNC3=CC=CC=C32)NC(=O)OC4C5CC6CC(C5)CC4C6
InChI: InChI=1S/C33H40N4O5/c1-33(17-24-18-35-28-5-3-2-4-27(24)28,31(40)36-26(16-29(38)39)15-19-6-8-25(34)9-7-19)37-32(41)42-30-22-11-20-10-21(13-22)14-23(30)12-20/h2-9,18,20-23,26,30,35H,10-17,34H2,1H3,(H,36,40)(H,37,41)(H,38,39)/t20?,21?,22?,23?,26-,30?,33+/m0/s1/i8T,9T
InChIKey: ADYHBZJCWPIGJS-CXVPADNPSA-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: 3478).
2	[3H]PD 140376: a novel and highly selective antagonist radioligand for the cholecystokininB/gastrin receptor in guinea pig cerebral cortex and gastric mucosa. Mol Pharmacol. 1993 Apr;43(4):595-602.