Details of the Drug

General Information of Drug (ID: DMSVP1K)

Drug Name

DSTBULET

Synonyms

Dstbulet; CHEMBL298972; Tyrosyl-seryl(O-tert-butyl)-glycyl-phenylalanyl-leucyl-threonine; 111035-56-4; (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid; Tyr-ser(O-tert-Bu)-gly-phe-leu-thr; AC1L2XS7; (Ser(2)(O-t-butyl)-leu(5))enkephalyl-thr(6); Leu(5) enkephalin, ser(2)(O-tert-butyl)-thr(6); GTPL3873; DTXSID40149447

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): 4

Molecular Weight (mw)

742.9

Logarithm of the Partition Coefficient (xlogp)

-1.5

Rotatable Bond Count (rotbonds)

21

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C37H54N6O10
IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
Canonical SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)O
InChI: InChI=1S/C37H54N6O10/c1-21(2)16-27(35(50)43-31(22(3)44)36(51)52)41-34(49)28(18-23-10-8-7-9-11-23)40-30(46)19-39-33(48)29(20-53-37(4,5)6)42-32(47)26(38)17-24-12-14-25(45)15-13-24/h7-15,21-22,26-29,31,44-45H,16-20,38H2,1-6H3,(H,39,48)(H,40,46)(H,41,49)(H,42,47)(H,43,50)(H,51,52)/t22-,26+,27+,28+,29-,31+/m1/s1
InChIKey: DOMQMNWQZKXZCU-GUVNKXFDSA-N

Cross-matching ID

PubChem CID: 130662
CAS Number: 111035-56-4
TTD ID: D0G1XL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Agonist	[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
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

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: 3873).
2	[3H][D-Ser2(O-tert-butyl),Leu5]enkephalyl-Thr6 and [D-Ser2(O-tert-butyl),Leu5]enkephalyl-Thr6(O-tert-butyl). Two new enkephalin analogs with both a good selectivity and a high affinity toward delta-opioid binding sites. J Biol Chem. 1988 Mar 25;263(9):4124-30.