Details of the Drug

General Information of Drug (ID: DM5DTMQ)

• Drug Name: KSG-LDTKNYKQTSV
• Synonyms: CHEMBL505051; KSG-LDTKNYKQTSV

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1568.7
  Logarithm of the Partition Coefficient (xlogp); -13
  Rotatable Bond Count (rotbonds); 55
  Hydrogen Bond Donor Count (hbonddonor); 26
  Hydrogen Bond Acceptor Count (hbondacc); 28
• Chemical Identifiers:
  Formula: C67H113N19O24
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
  Canonical SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N)O
  InChI: InChI=1S/C67H113N19O24/c1-32(2)25-42(75-50(94)29-74-56(98)46(30-87)82-55(97)38(71)13-7-10-22-68)60(102)81-45(28-51(95)96)63(105)86-53(34(5)89)65(107)78-40(15-9-12-24-70)58(100)80-44(27-49(73)93)62(104)79-43(26-36-16-18-37(91)19-17-36)61(103)76-39(14-8-11-23-69)57(99)77-41(20-21-48(72)92)59(101)85-54(35(6)90)66(108)83-47(31-88)64(106)84-52(33(3)4)67(109)110/h16-19,32-35,38-47,52-54,87-91H,7-15,20-31,68-71H2,1-6H3,(H2,72,92)(H2,73,93)(H,74,98)(H,75,94)(H,76,103)(H,77,99)(H,78,107)(H,79,104)(H,80,100)(H,81,102)(H,82,97)(H,83,108)(H,84,106)(H,85,101)(H,86,105)(H,95,96)(H,109,110)/t34-,35-,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,52+,53+,54+/m1/s1
  InChIKey: LZIFLRQJFWVNPC-NBGMAUTBSA-N
• Cross-matching ID:
  PubChem CID: 44568938
  ChEBI ID: CHEMBL505051
  TTD ID: D0UJ6V
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Presynaptic density protein 95 (DLG4)	TT9PB26	DLG4_HUMAN	Inhibitor	[1]

References

• [1] Modified peptides as potent inhibitors of the postsynaptic density-95/N-methyl-D-aspartate receptor interaction. J Med Chem. 2008 Oct 23;51(20):6450-9.