Details of the Drug

General Information of Drug (ID: DMDEJS6)

• Drug Name: FGGFTGARKSARKLVNQ

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1837.1
  Logarithm of the Partition Coefficient (xlogp); -10
  Rotatable Bond Count (rotbonds); 63
  Hydrogen Bond Donor Count (hbonddonor); 28
  Hydrogen Bond Acceptor Count (hbondacc); 27
• Chemical Identifiers:
  Formula: C81H133N27O22
  IUPAC Name: (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
  Canonical SMILES: C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O
  InChI: InChI=1S/C81H133N27O22/c1-42(2)34-55(74(124)107-64(43(3)4)78(128)105-57(37-60(86)112)73(123)103-54(79(129)130)28-29-59(85)111)104-71(121)50(24-14-16-30-82)101-70(120)53(27-19-33-92-81(89)90)100-67(117)45(6)97-76(126)58(41-109)106-72(122)51(25-15-17-31-83)102-69(119)52(26-18-32-91-80(87)88)99-66(116)44(5)96-62(114)40-95-77(127)65(46(7)110)108-75(125)56(36-48-22-12-9-13-23-48)98-63(115)39-93-61(113)38-94-68(118)49(84)35-47-20-10-8-11-21-47/h8-13,20-23,42-46,49-58,64-65,109-110H,14-19,24-41,82-84H2,1-7H3,(H2,85,111)(H2,86,112)(H,93,113)(H,94,118)(H,95,127)(H,96,114)(H,97,126)(H,98,115)(H,99,116)(H,100,117)(H,101,120)(H,102,119)(H,103,123)(H,104,121)(H,105,128)(H,106,122)(H,107,124)(H,108,125)(H,129,130)(H4,87,88,91)(H4,89,90,92)/t44-,45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-,65-/m0/s1
  InChIKey: ONIQWXAYTYHYLD-BEIYNOPZSA-N
• Cross-matching ID:
  PubChem CID: 91934918
  TTD ID: D07HZU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nociceptin receptor (OPRL1)	TTNT7K8	OPRX_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
Nociceptin receptor (OPRL1)	DTT	OPRL1	1.75E-01	0.05	0.25

References

• [1] Synergistic effect of basic residues at positions 14-15 of nociceptin on binding affinity and receptor activation. Bioorg Med Chem. 2008 Oct 15;16(20):9261-7.