Details of the Drug

General Information of Drug (ID: DMKLDWF)

• Drug Name: Tyr-Pro-Trp-Gly-Bn
• Synonyms: CHEMBL570634; Tyr-Pro-Trp-Gly-Bn

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); 610.7
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C34H38N6O5
  IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[2-(benzylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)NCC5=CC=CC=C5
  InChI: InChI=1S/C34H38N6O5/c35-27(17-22-12-14-25(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(18-24-20-36-28-10-5-4-9-26(24)28)32(43)38-21-31(42)37-19-23-7-2-1-3-8-23/h1-5,7-10,12-15,20,27,29-30,36,41H,6,11,16-19,21,35H2,(H,37,42)(H,38,43)(H,39,44)/t27-,29-,30-/m0/s1
  InChIKey: BDVRZLFOEXKBFR-BKHJTQGXSA-N
• Cross-matching ID:
  PubChem CID: 45487601
  TTD ID: D0R6VX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[1]

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 mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17

References

• [1] Molecular modeling studies to predict the possible binding modes of endomorphin analogs in mu opioid receptor. Bioorg Med Chem Lett. 2009 Sep 15;19(18):5387-91.