Details of the Drug

General Information of Drug (ID: DMGTPDA)

• Drug Name: GLPDGG peptide
• Synonyms: CHEMBL412295; GLPDGG; GTPL2980; BDBM50226164; GLPDGG peptide [PMID: 20494585]; (3S)-3-{[(2S)-1-[(2S)-2-(2-aminoacetamido)-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-({[(carboxymethyl)carbamoyl]methyl}carbamoyl)propanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 514.5
  Logarithm of the Partition Coefficient (xlogp); -4.7
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C21H34N6O9
  IUPAC Name: (3S)-3-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
  Canonical SMILES: CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)O)NC(=O)CN
  InChI: InChI=1S/C21H34N6O9/c1-11(2)6-13(25-15(28)8-22)21(36)27-5-3-4-14(27)20(35)26-12(7-17(30)31)19(34)24-9-16(29)23-10-18(32)33/h11-14H,3-10,22H2,1-2H3,(H,23,29)(H,24,34)(H,25,28)(H,26,35)(H,30,31)(H,32,33)/t12-,13-,14-/m0/s1
  InChIKey: SKODABHETMRRBC-IHRRRGAJSA-N
• Cross-matching ID:
  PubChem CID: 44452237
  TTD ID: D0X0GV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
HMG-CoA reductase (HMGCR)	TTPADOQ	HMDH_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
HMG-CoA reductase (HMGCR)	DTT	HMGCR	1.01E-05	0.65	1.53

References

• [1] Peptide fragmentation as an approach in modeling of an active peptide and designing a competitive inhibitory peptide for HMG-CoA reductase. Bioorg Med Chem. 2010 Jun 15;18(12):4300-9.