Details of the Drug

General Information of Drug (ID: DMTU0HR)

• Drug Name: Bbs-Arg-(D-Pip)-Gly-S-(GS)1-Gly-Hir
• Synonyms: CHEMBL439881; Bbs-Arg-(D-Pip)-Gly-S-(GS)1-Gly-Hir

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 2220.4
  Logarithm of the Partition Coefficient (xlogp); -3.9
  Rotatable Bond Count (rotbonds); 68
  Hydrogen Bond Donor Count (hbonddonor); 28
  Hydrogen Bond Acceptor Count (hbondacc); 37
• Chemical Identifiers:
  Formula: C98H142N22O35S
  IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]4CCCCN4C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C
  InChI: InChI=1S/C98H142N22O35S/c1-8-52(4)81(95(151)120-41-15-20-71(120)93(149)112-60(32-37-78(132)133)85(141)109-59(31-36-77(130)131)86(142)115-66(44-54-21-25-56(123)26-22-54)90(146)114-64(42-51(2)3)88(144)113-63(96(152)153)29-34-72(99)124)117-87(143)61(33-38-79(134)135)110-84(140)58(30-35-76(128)129)111-89(145)65(43-53-16-10-9-11-17-53)116-91(147)67(45-80(136)137)106-73(125)46-103-82(138)68(49-121)107-74(126)47-104-83(139)69(50-122)108-75(127)48-105-92(148)70-19-12-13-40-119(70)94(150)62(18-14-39-102-97(100)101)118-156(154,155)57-27-23-55(24-28-57)98(5,6)7/h9-11,16-17,21-28,51-52,58-71,81,118,121-123H,8,12-15,18-20,29-50H2,1-7H3,(H2,99,124)(H,103,138)(H,104,139)(H,105,148)(H,106,125)(H,107,126)(H,108,127)(H,109,141)(H,110,140)(H,111,145)(H,112,149)(H,113,144)(H,114,146)(H,115,142)(H,116,147)(H,117,143)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,152,153)(H4,100,101,102)/t52-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71-,81-/m0/s1
  InChIKey: UHXXZAFTLUMNIB-KZKSJJABSA-N
• Cross-matching ID:
  PubChem CID: 44405859
  TTD ID: D0CV4F

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor IIa (F2)	TT6L509	THRB_HUMAN	Inhibitor	[1]

References

• [1] Transforming bivalent ligands into retractable enzyme inhibitors through polypeptide-protein interactions. Bioorg Med Chem Lett. 2005 Dec 1;15(23):5120-3.